Receptor
PDB id Resolution Class Description Source Keywords
2vtq 1.9 Å EC: 2.7.11.22 IDENTIFICATION OF N-(4-PIPERIDINYL)-4-(2,6- DICHLOROBENZOYLAMINO)-1H-PYRAZOLE-3-CARBOXAMIDE (AT7519), A NOVEL CYCLIN DEPENDENT KINASE INHIBITOR USING FRAGMENT- BA SED X-RAY CRYSTALLOGRAPHY AND STRUCTURE BASED DRUG DESIGN HOMO SAPIENS TRANSFERASE MITOSIS CELL CYCLE SERINE/THREONINE PROTEIN K
Ref.: IDENTIFICATION OF N-(4-PIPERIDINYL)-4-(2,6-DICHLOROBENZOYLAMINO)-1H-PYRAZOLE-3-CARBOXAMIDE (AT NOVEL CYCLIN DEPENDENT KINASE INHIBITOR USING FRAGMENT-BASED X-RAY CRYSTALLOGRAPHY AND STRUCTURE DRUG DESIGN. J.MED.CHEM. V. 51 4986 20
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
LZA A:1299;
 Valid;
 none;
 ic50 = 0.14 uM
349.335 C16 H17 F2 N5 O2 c1cc(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2XMY 1.9 Å EC: 2.7.11.22 DISCOVERY AND CHARACTERISATION OF 2-ANILINO-4-(THIAZOL-5-YL) PYRIMIDINE TRANSCRIPTIONAL CDK INHIBITORS AS ANTICANCER A GENTS HOMO SAPIENS CELL CYCLE TRANSFERASE CDK9 INHIBITOR
Ref.: DISCOVERY AND CHARACTERISATION OF 2-ANILINO-4-( THIAZOL-5-YL)PYRIMIDINE TRANSCRIPTIONAL CDK INHIBIT ANTICANCER AGENTS CHEM.BIOL. V. 17 1111 2010
Members (150)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 13 families.
1 3PXQ Kd = 37 uM 2AN C16 H13 N O3 S c1ccc(cc1)....
2 2R3N ic50 = 70 nM SCZ C21 H19 N5 c1ccc(cc1)....
3 1H0V - UN4 C10 H12 N6 O2 c1[nH]c2c(....
4 4NJ3 Ki = 0.14 uM 2KD C27 H21 Cl N2 O6 COC(=O)[C@....
5 1JSV - U55 C10 H11 N5 O2 S c1cc(ccc1N....
6 1OIQ ic50 = 2.9 uM HDU C14 H13 N5 O Cc1c(n2ccc....
7 2W17 ic50 = 0.002 uM I19 C24 H30 F N7 O Cc1ncc(n1C....
8 2VTP ic50 = 0.003 uM LZ9 C17 H11 F3 N4 O2 c1cc(c(c(c....
9 1JVP ic50 = 1.6 uM LIG C15 H11 N3 c1ccc-2c(c....
10 1FVT - 106 C14 H9 Br N4 O3 S c1cc(ccc1/....
11 4KD1 - 1QK C21 H29 N6 O2 CCc1cnn2c1....
12 3LE6 ic50 = 0.035 uM 2BZ C17 H10 Cl N5 O2 Cc1c-2nc(c....
13 2VTI ic50 = 0.66 uM LZ3 C14 H12 N4 O3 S c1ccc2c(c1....
14 3LFS Ki = 2.5 uM A07 C17 H16 Cl N3 O CCCC(=O)Nc....
15 1PXI - CK1 C8 H5 Cl2 N3 S c1cnc(nc1c....
16 4LYN - 1YG C20 H23 N3 O2 S2 C[C@@H](c1....
17 1YKR ic50 = 0.56 uM 628 C20 H14 Cl2 N4 O3 S c1cc(c(c(c....
18 1PXN Ki ~ 0.32 uM CK6 C15 H15 N5 O S Cc1c(sc(n1....
19 2R3J ic50 = 10 nM SCJ C18 H14 Br N5 c1ccc(cc1)....
20 3IG7 ic50 = 9 nM EFP C18 H22 N4 O3 CC(=O)NC1C....
21 2VTS ic50 = 0.03 uM LZC C16 H23 N7 CC(C)Nc1cc....
22 1P2A ic50 = 12 nM 5BN C17 H15 F N4 O c1cc([nH]c....
23 2BHE ic50 = 1 uM BRY C16 H9 Br N2 O2 c1ccc2c(c1....
24 3UNK ic50 = 15 uM 0BY C17 H13 Cl N4 O2 c1ccc(c(c1....
25 2VTQ ic50 = 0.14 uM LZA C16 H17 F2 N5 O2 c1cc(c(c(c....
26 2C68 ic50 = 1.8 uM CT6 C18 H15 Br N5 c1cc(cc(c1....
27 3TIZ - 3TI C17 H13 N O2 c1ccc2c(c1....
28 3PXY ic50 = 5.9 uM JWS C10 H11 N5 O2 COc1ccc(c(....
29 2R3M ic50 = 10 nM SCX C19 H17 F2 N7 CCc1cnn2c1....
30 5JQ5 Kd = 2341 nM I74 C22 H30 N6 O CC(C)c1cnn....
31 2C6O - 4SP C18 H22 N6 O3 S c1cc(ccc1N....
32 1V1K Ki = 35 uM 3FP C22 H23 F4 N5 O2 CN(C)C[C@H....
33 2VTJ ic50 = 1.9 uM LZ4 C10 H9 Cl N4 O2 S c1cc(ccc1N....
34 3EZV - EZV C25 H25 N7 CN1CCN(CC1....
35 3PXZ Kd = 37 uM 2AN C16 H13 N O3 S c1ccc(cc1)....
36 1W0X - OLO C15 H18 N6 O Cn1cnc2c1n....
37 2XMY Ki = 0.11 nM CDK C18 H21 N5 O4 S2 CC1=C(SC(=....
38 2UZO ic50 = 18 uM C62 C14 H10 N2 O5 S2 c1cc(ccc1c....
39 1KE7 ic50 = 8.9 nM LS3 C20 H15 N3 O4 S c1cc2c(cc1....
40 1DM2 - HMD C11 H10 Br N5 O2 C1CNC(=O)C....
41 1DI8 ic50 = 1 uM DTQ C16 H15 N3 O3 COc1cc2c(c....
42 5JQ8 - I73 C22 H30 N6 O CC(C)c1cnn....
43 1GIJ - 2PU C19 H22 N6 O2 c1cc2c(c(c....
44 2R3P ic50 = 900 nM 3SC C19 H12 Cl2 N6 S c1cc(c(c(c....
45 1KE8 ic50 = 1000 nM LS4 C18 H14 N4 O3 S2 c1ccc2c(c1....
46 2C6I ic50 = 11 uM DT1 C18 H22 N6 O3 S c1cc(ccc1N....
47 1PXP Ki ~ 0.22 uM CK8 C17 H19 N5 S Cc1c(sc(n1....
48 2UZN ic50 = 0.03 uM C96 C15 H13 N3 O4 S2 [H]/N=C/1N....
49 2B55 ic50 = 96 nM D31 C24 H31 N5 O2 c1cc-2c(c(....
50 5K4J - 6QB C21 H18 Cl F N6 O2 Cn1c(ccn1)....
51 3PJ8 - 404 C19 H26 N6 O CC[C@H](CO....
52 3LFQ - A28 C17 H15 F2 N3 O CCCC(=O)Nc....
53 2W05 ic50 = 0.001 uM FRT C20 H26 N6 O3 S Cc1ncc(n1C....
54 2XNB Ki = 149 nM Y8L C19 H22 N6 O S CC1=C(SC(=....
55 1HCK - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
56 5IEX - 6AF C17 H21 Br N4 O3 S C[C@H]([C@....
57 2R3H ic50 = 20000 nM SCE C13 H13 N5 Cc1cnc2n1c....
58 3LFN Ki = 3160 nM A27 C23 H21 N3 O2 CCCC(=O)Nc....
59 3PY1 Kd = 37 uM 2AN C16 H13 N O3 S c1ccc(cc1)....
60 2A4L ic50 = 0.4 uM RRC C19 H26 N6 O CC[C@H](CO....
61 1Y8Y ic50 = 2 uM CT7 C13 H11 Cl N4 O2 S CS(=O)(=O)....
62 1OIR ic50 = 0.032 uM HDY C23 H26 N6 O2 Cc1c(n2ccc....
63 1PXJ - CK2 C9 H10 N4 S Cc1c(sc(n1....
64 2VTO ic50 = 0.14 uM LZ8 C17 H13 F N4 O2 c1ccc(cc1)....
65 2BTR ic50 = 95 nM U73 C13 H15 N3 O S CC(C)C1=CN....
66 2VTA ic50 = 185 uM LZ1 C7 H6 N2 c1ccc2c(c1....
67 3EZR - EZR C26 H27 N7 O CN1CCN(CC1....
68 3ULI ic50 = 0.07 uM 1N3 C21 H25 Br N6 O2 COc1ccc(cc....
69 2DS1 ic50 = 6.4 nM 1CD C22 H21 N5 O3 C[C@@H]1C[....
70 5FP5 - 1Y6 C7 H5 F O2 c1cc(ccc1C....
71 2VTH ic50 = 120 uM LZ2 C10 H9 N O3 S c1cc2c(ccc....
72 1KE5 ic50 = 560 nM LS1 C16 H15 N3 O3 S CNS(=O)(=O....
73 3FZ1 - B98 C13 H15 N3 O2 S COc1ccc2c(....
74 1WCC ic50 = 350 uM CIG C4 H4 Cl N3 c1c(nc(cn1....
75 1PXO Ki = 2 nM CK7 C14 H12 N6 O2 S Cc1c(sc(n1....
76 1H00 ic50 = 38 uM FAP C21 H23 F2 N5 O2 CN(C)C[C@@....
77 2R3R - 6SC C18 H14 Br N5 c1ccc(cc1)....
78 1B39 Kd = 0.12 uM ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
79 3PXF Kd = 37 uM 2AN C16 H13 N O3 S c1ccc(cc1)....
80 3TI1 - B49 C22 H27 F N4 O2 CCN(CC)CCN....
81 2R3G ic50 = 800 nM SC9 C18 H14 F N5 c1ccc(c(c1....
82 2C69 ic50 = 26 uM CT8 C17 H14 Br N6 c1cc(cc(c1....
83 2VTM ic50 ~ 1 mM LZM C7 H4 N4 c1cnc2c(cn....
84 4ERW - STU C28 H26 N4 O3 C[C@@]12[C....
85 1E1V Ki = 12 uM CMG C12 H17 N5 O c1[nH]c2c(....
86 2VV9 ic50 = 0.017 uM IM9 C23 H29 N7 O2 Cc1ncc(n1C....
87 5IEV - R0N C18 H23 F3 N4 O3 S C[C@H]([C@....
88 4D1X - ESJ C11 H8 N2 O3 S2 c1cc2c(cc1....
89 2BTS ic50 = 20 nM U32 C12 H15 N3 O2 S2 CC(C)c1cnc....
90 1URW ic50 < 0.003 uM I1P C21 H24 N8 O2 S CN(C)CCCNS....
91 5FP6 - MFZ C11 H7 Cl2 N O c1cc(c2c(c....
92 1CKP - PVB C20 H25 Cl N6 O3 CC(C)[C@H]....
93 1KE6 ic50 = 5.7 nM LS2 C17 H15 N5 O3 S2 CNS(=O)(=O....
94 2C6K ic50 = 0.73 uM DT2 C17 H21 N7 O2 S c1cc(ccc1N....
95 2R3Q - 5SC C19 H16 Br N5 O Cc1ccccc1c....
96 1OIT ic50 < 0.003 uM HDT C17 H14 N6 O2 S c1ccn2c(c1....
97 3NS9 ic50 = 0.003 uM NS9 C20 H27 N5 O3 CC(C)c1cnn....
98 1H01 ic50 = 22 uM FAL C21 H23 Cl2 N5 O2 CN(C)C[C@H....
99 2EXM - ZIP C10 H13 N5 CC(=CCNc1c....
100 4BGH ic50 = 4 nM 3I6 C13 H16 Br N5 O3 S C[C@H](CO)....
101 2R3F ic50 = 500 nM SC8 C18 H13 Cl2 N5 c1cc(c(c(c....
102 1GII - 1PU C17 H16 N4 O2 c1ccnc(c1)....
103 2R64 ic50 = 0.03 uM 740 C23 H27 N5 O3 S c1cc(ccc1C....
104 5A14 - LQ5 C24 H26 F3 N7 O2 CN1CCN(CC1....
105 2C6L ic50 = 0.27 uM DT4 C17 H22 N8 O2 S c1cc(ccc1N....
106 2W06 - FRV C18 H20 N6 O2 S Cc1ncc(n1C....
107 4EZ7 - STU C28 H26 N4 O3 C[C@@]12[C....
108 5D1J ic50 = 48 nM 56H C17 H24 N4 O2 S2 CC(C)(C)c1....
109 5IEY - 6AE C14 H19 N5 O3 S C[C@H]([C@....
110 2VTT ic50 = 0.044 uM LZD C16 H17 F2 N5 O2 c1cc(c(c(c....
111 2VU3 ic50 = 0.047 uM LZE C16 H17 Cl2 N5 O2 c1cc(c(c(c....
112 2B54 - D05 C20 H15 Cl3 N4 O3 CCc1c2c(n(....
113 1GZ8 - MBP C10 H13 N5 O2 CC(C)C(=O)....
114 3PY0 ic50 = 0.13 uM SU9 C13 H11 N3 O2 COc1ccc2c(....
115 2VTR ic50 = 1.5 uM LZB C10 H10 Cl N5 CC(C)Nc1cc....
116 1E1X Ki = 1.3 uM NW1 C11 H17 N5 O2 C1CCC(CC1)....
117 3UNJ ic50 = 11 uM 0BX C17 H14 N4 O2 c1ccc(cc1)....
118 2A0C - CK9 C19 H26 N6 O2 CC[C@H](CO....
119 3TIY - TIY C11 H8 O5 c1c2c(c(c(....
120 2R3I ic50 = 1000 nM SCF C18 H14 F N5 c1ccc(c(c1....
121 1VYZ ic50 = 290 nM N5B C13 H13 N3 O c1ccc(cc1)....
122 3WBL ic50 = 23 uM PDY C20 H26 N6 O CCOc1ccc(c....
123 4RJ3 ic50 = 93 nM 3QS C22 H28 N6 O COC1CCN(CC....
124 2VTN ic50 = 0.85 uM LZ7 C12 H11 F N4 O2 CC(=O)Nc1c....
125 1AQ1 - STU C28 H26 N4 O3 C[C@@]12[C....
126 2C6M ic50 = 0.35 uM DT5 C17 H20 N6 O3 S c1cc(ccc1N....
127 2R3L ic50 = 100 nM SCW C18 H14 Br N5 c1ccc(cc1)....
128 1H08 - BYP BWP n/a n/a
129 1B38 Kd = 0.254 uM ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
130 2B52 ic50 = 8 nM D42 C21 H23 N7 O2 S Cc1c(sc(n1....
131 1PXL - CK4 C16 H13 F3 N4 S Cc1c(sc(n1....
132 3S2P ic50 = 0.068 uM PMU C17 H22 N4 O3 CC(C)c1cc(....
133 2R3O ic50 = 600 nM 2SC C19 H17 N5 O c1ccc(cc1)....
134 3IGG ic50 = 95 nM EFQ C16 H19 N3 O3 COc1ccc(cc....
135 1R78 ic50 = 3 nM FMD C20 H20 F N3 O4 C[C@H]([C@....
136 2FVD Ki = 0.003 uM LIA C18 H21 F2 N5 O4 S COc1ccc(c(....
137 2VTL ic50 = 97 uM LZ5 C10 H9 N3 O c1ccc(cc1)....
138 1KE9 ic50 = 660 nM LS5 C16 H15 N5 O3 S c1ccc2c(c1....
139 1PYE ic50 = 0.32 uM PM1 C21 H13 F2 N3 O2 c1ccc(cc1)....
140 4EZ3 - 0S0 C11 H10 N4 O4 S c1cc(ccc1/....
141 1H07 ic50 = 3 uM MFP C24 H27 Br N6 O2 Cc1ccc(c(c....
142 2B53 ic50 = 0.6 uM D23 C19 H19 F3 N4 CC(C)(C)Nc....
143 2DUV ic50 = 0.087 uM 371 C19 H17 N O7 S Cc1cc2c(c(....
144 4D1Z - WG8 C13 H10 N2 O3 S c1cc2ccc(n....
145 4ACM Ki = 210 nM 7YG C20 H23 N7 O3 S CN(C)CCNS(....
146 2C5Y ic50 = 0.25 uM MTW C19 H15 N7 O2 c1cc(cc(c1....
147 2R3K ic50 = 100 nM SCQ C18 H14 Br N5 c1ccc(cc1)....
148 2V0D - C53 C9 H7 N3 O S [H]/N=C1/N....
149 2W1H ic50 = 0.052 uM L0F C17 H13 N5 O c1ccc(cc1)....
150 1Y91 ic50 = 0.059 uM CT9 C23 H33 N7 O2 S CC(C)c1cnn....
70% Homology Family (153)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 11 families.
1 3PXQ Kd = 37 uM 2AN C16 H13 N O3 S c1ccc(cc1)....
2 2R3N ic50 = 70 nM SCZ C21 H19 N5 c1ccc(cc1)....
3 1H0V - UN4 C10 H12 N6 O2 c1[nH]c2c(....
4 4NJ3 Ki = 0.14 uM 2KD C27 H21 Cl N2 O6 COC(=O)[C@....
5 1JSV - U55 C10 H11 N5 O2 S c1cc(ccc1N....
6 1OIQ ic50 = 2.9 uM HDU C14 H13 N5 O Cc1c(n2ccc....
7 2W17 ic50 = 0.002 uM I19 C24 H30 F N7 O Cc1ncc(n1C....
8 2VTP ic50 = 0.003 uM LZ9 C17 H11 F3 N4 O2 c1cc(c(c(c....
9 1JVP ic50 = 1.6 uM LIG C15 H11 N3 c1ccc-2c(c....
10 1FVT - 106 C14 H9 Br N4 O3 S c1cc(ccc1/....
11 4KD1 - 1QK C21 H29 N6 O2 CCc1cnn2c1....
12 3LE6 ic50 = 0.035 uM 2BZ C17 H10 Cl N5 O2 Cc1c-2nc(c....
13 2VTI ic50 = 0.66 uM LZ3 C14 H12 N4 O3 S c1ccc2c(c1....
14 3LFS Ki = 2.5 uM A07 C17 H16 Cl N3 O CCCC(=O)Nc....
15 1PXI - CK1 C8 H5 Cl2 N3 S c1cnc(nc1c....
16 4LYN - 1YG C20 H23 N3 O2 S2 C[C@@H](c1....
17 1YKR ic50 = 0.56 uM 628 C20 H14 Cl2 N4 O3 S c1cc(c(c(c....
18 1PXN Ki ~ 0.32 uM CK6 C15 H15 N5 O S Cc1c(sc(n1....
19 2R3J ic50 = 10 nM SCJ C18 H14 Br N5 c1ccc(cc1)....
20 3IG7 ic50 = 9 nM EFP C18 H22 N4 O3 CC(=O)NC1C....
21 2VTS ic50 = 0.03 uM LZC C16 H23 N7 CC(C)Nc1cc....
22 1P2A ic50 = 12 nM 5BN C17 H15 F N4 O c1cc([nH]c....
23 2BHE ic50 = 1 uM BRY C16 H9 Br N2 O2 c1ccc2c(c1....
24 3UNK ic50 = 15 uM 0BY C17 H13 Cl N4 O2 c1ccc(c(c1....
25 2VTQ ic50 = 0.14 uM LZA C16 H17 F2 N5 O2 c1cc(c(c(c....
26 2C68 ic50 = 1.8 uM CT6 C18 H15 Br N5 c1cc(cc(c1....
27 3TIZ - 3TI C17 H13 N O2 c1ccc2c(c1....
28 3PXY ic50 = 5.9 uM JWS C10 H11 N5 O2 COc1ccc(c(....
29 2R3M ic50 = 10 nM SCX C19 H17 F2 N7 CCc1cnn2c1....
30 5JQ5 Kd = 2341 nM I74 C22 H30 N6 O CC(C)c1cnn....
31 2C6O - 4SP C18 H22 N6 O3 S c1cc(ccc1N....
32 1V1K Ki = 35 uM 3FP C22 H23 F4 N5 O2 CN(C)C[C@H....
33 2VTJ ic50 = 1.9 uM LZ4 C10 H9 Cl N4 O2 S c1cc(ccc1N....
34 3EZV - EZV C25 H25 N7 CN1CCN(CC1....
35 3PXZ Kd = 37 uM 2AN C16 H13 N O3 S c1ccc(cc1)....
36 1W0X - OLO C15 H18 N6 O Cn1cnc2c1n....
37 2XMY Ki = 0.11 nM CDK C18 H21 N5 O4 S2 CC1=C(SC(=....
38 2UZO ic50 = 18 uM C62 C14 H10 N2 O5 S2 c1cc(ccc1c....
39 1KE7 ic50 = 8.9 nM LS3 C20 H15 N3 O4 S c1cc2c(cc1....
40 1DM2 - HMD C11 H10 Br N5 O2 C1CNC(=O)C....
41 1DI8 ic50 = 1 uM DTQ C16 H15 N3 O3 COc1cc2c(c....
42 5JQ8 - I73 C22 H30 N6 O CC(C)c1cnn....
43 1GIJ - 2PU C19 H22 N6 O2 c1cc2c(c(c....
44 2R3P ic50 = 900 nM 3SC C19 H12 Cl2 N6 S c1cc(c(c(c....
45 1KE8 ic50 = 1000 nM LS4 C18 H14 N4 O3 S2 c1ccc2c(c1....
46 2C6I ic50 = 11 uM DT1 C18 H22 N6 O3 S c1cc(ccc1N....
47 1PXP Ki ~ 0.22 uM CK8 C17 H19 N5 S Cc1c(sc(n1....
48 2UZN ic50 = 0.03 uM C96 C15 H13 N3 O4 S2 [H]/N=C/1N....
49 2B55 ic50 = 96 nM D31 C24 H31 N5 O2 c1cc-2c(c(....
50 5K4J - 6QB C21 H18 Cl F N6 O2 Cn1c(ccn1)....
51 3PJ8 - 404 C19 H26 N6 O CC[C@H](CO....
52 3LFQ - A28 C17 H15 F2 N3 O CCCC(=O)Nc....
53 2W05 ic50 = 0.001 uM FRT C20 H26 N6 O3 S Cc1ncc(n1C....
54 2XNB Ki = 149 nM Y8L C19 H22 N6 O S CC1=C(SC(=....
55 1HCK - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
56 5IEX - 6AF C17 H21 Br N4 O3 S C[C@H]([C@....
57 2R3H ic50 = 20000 nM SCE C13 H13 N5 Cc1cnc2n1c....
58 3LFN Ki = 3160 nM A27 C23 H21 N3 O2 CCCC(=O)Nc....
59 3PY1 Kd = 37 uM 2AN C16 H13 N O3 S c1ccc(cc1)....
60 2A4L ic50 = 0.4 uM RRC C19 H26 N6 O CC[C@H](CO....
61 1Y8Y ic50 = 2 uM CT7 C13 H11 Cl N4 O2 S CS(=O)(=O)....
62 1OIR ic50 = 0.032 uM HDY C23 H26 N6 O2 Cc1c(n2ccc....
63 1PXJ - CK2 C9 H10 N4 S Cc1c(sc(n1....
64 2VTO ic50 = 0.14 uM LZ8 C17 H13 F N4 O2 c1ccc(cc1)....
65 2BTR ic50 = 95 nM U73 C13 H15 N3 O S CC(C)C1=CN....
66 2VTA ic50 = 185 uM LZ1 C7 H6 N2 c1ccc2c(c1....
67 3EZR - EZR C26 H27 N7 O CN1CCN(CC1....
68 3ULI ic50 = 0.07 uM 1N3 C21 H25 Br N6 O2 COc1ccc(cc....
69 2DS1 ic50 = 6.4 nM 1CD C22 H21 N5 O3 C[C@@H]1C[....
70 5FP5 - 1Y6 C7 H5 F O2 c1cc(ccc1C....
71 2VTH ic50 = 120 uM LZ2 C10 H9 N O3 S c1cc2c(ccc....
72 1KE5 ic50 = 560 nM LS1 C16 H15 N3 O3 S CNS(=O)(=O....
73 3FZ1 - B98 C13 H15 N3 O2 S COc1ccc2c(....
74 1WCC ic50 = 350 uM CIG C4 H4 Cl N3 c1c(nc(cn1....
75 1PXO Ki = 2 nM CK7 C14 H12 N6 O2 S Cc1c(sc(n1....
76 1H00 ic50 = 38 uM FAP C21 H23 F2 N5 O2 CN(C)C[C@@....
77 2R3R - 6SC C18 H14 Br N5 c1ccc(cc1)....
78 1B39 Kd = 0.12 uM ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
79 3PXF Kd = 37 uM 2AN C16 H13 N O3 S c1ccc(cc1)....
80 3TI1 - B49 C22 H27 F N4 O2 CCN(CC)CCN....
81 2R3G ic50 = 800 nM SC9 C18 H14 F N5 c1ccc(c(c1....
82 2C69 ic50 = 26 uM CT8 C17 H14 Br N6 c1cc(cc(c1....
83 2VTM ic50 ~ 1 mM LZM C7 H4 N4 c1cnc2c(cn....
84 4ERW - STU C28 H26 N4 O3 C[C@@]12[C....
85 1E1V Ki = 12 uM CMG C12 H17 N5 O c1[nH]c2c(....
86 2VV9 ic50 = 0.017 uM IM9 C23 H29 N7 O2 Cc1ncc(n1C....
87 5IEV - R0N C18 H23 F3 N4 O3 S C[C@H]([C@....
88 4D1X - ESJ C11 H8 N2 O3 S2 c1cc2c(cc1....
89 2BTS ic50 = 20 nM U32 C12 H15 N3 O2 S2 CC(C)c1cnc....
90 1URW ic50 < 0.003 uM I1P C21 H24 N8 O2 S CN(C)CCCNS....
91 5FP6 - MFZ C11 H7 Cl2 N O c1cc(c2c(c....
92 1CKP - PVB C20 H25 Cl N6 O3 CC(C)[C@H]....
93 1KE6 ic50 = 5.7 nM LS2 C17 H15 N5 O3 S2 CNS(=O)(=O....
94 2C6K ic50 = 0.73 uM DT2 C17 H21 N7 O2 S c1cc(ccc1N....
95 2R3Q - 5SC C19 H16 Br N5 O Cc1ccccc1c....
96 1OIT ic50 < 0.003 uM HDT C17 H14 N6 O2 S c1ccn2c(c1....
97 3NS9 ic50 = 0.003 uM NS9 C20 H27 N5 O3 CC(C)c1cnn....
98 1H01 ic50 = 22 uM FAL C21 H23 Cl2 N5 O2 CN(C)C[C@H....
99 2EXM - ZIP C10 H13 N5 CC(=CCNc1c....
100 4BGH ic50 = 4 nM 3I6 C13 H16 Br N5 O3 S C[C@H](CO)....
101 2R3F ic50 = 500 nM SC8 C18 H13 Cl2 N5 c1cc(c(c(c....
102 1GII - 1PU C17 H16 N4 O2 c1ccnc(c1)....
103 2R64 ic50 = 0.03 uM 740 C23 H27 N5 O3 S c1cc(ccc1C....
104 5A14 - LQ5 C24 H26 F3 N7 O2 CN1CCN(CC1....
105 2C6L ic50 = 0.27 uM DT4 C17 H22 N8 O2 S c1cc(ccc1N....
106 2W06 - FRV C18 H20 N6 O2 S Cc1ncc(n1C....
107 4EZ7 - STU C28 H26 N4 O3 C[C@@]12[C....
108 5D1J ic50 = 48 nM 56H C17 H24 N4 O2 S2 CC(C)(C)c1....
109 5IEY - 6AE C14 H19 N5 O3 S C[C@H]([C@....
110 2VTT ic50 = 0.044 uM LZD C16 H17 F2 N5 O2 c1cc(c(c(c....
111 2VU3 ic50 = 0.047 uM LZE C16 H17 Cl2 N5 O2 c1cc(c(c(c....
112 2B54 - D05 C20 H15 Cl3 N4 O3 CCc1c2c(n(....
113 1GZ8 - MBP C10 H13 N5 O2 CC(C)C(=O)....
114 3PY0 ic50 = 0.13 uM SU9 C13 H11 N3 O2 COc1ccc2c(....
115 2VTR ic50 = 1.5 uM LZB C10 H10 Cl N5 CC(C)Nc1cc....
116 1E1X Ki = 1.3 uM NW1 C11 H17 N5 O2 C1CCC(CC1)....
117 3UNJ ic50 = 11 uM 0BX C17 H14 N4 O2 c1ccc(cc1)....
118 2A0C - CK9 C19 H26 N6 O2 CC[C@H](CO....
119 3TIY - TIY C11 H8 O5 c1c2c(c(c(....
120 2R3I ic50 = 1000 nM SCF C18 H14 F N5 c1ccc(c(c1....
121 1VYZ ic50 = 290 nM N5B C13 H13 N3 O c1ccc(cc1)....
122 3WBL ic50 = 23 uM PDY C20 H26 N6 O CCOc1ccc(c....
123 4RJ3 ic50 = 93 nM 3QS C22 H28 N6 O COC1CCN(CC....
124 2VTN ic50 = 0.85 uM LZ7 C12 H11 F N4 O2 CC(=O)Nc1c....
125 1AQ1 - STU C28 H26 N4 O3 C[C@@]12[C....
126 2C6M ic50 = 0.35 uM DT5 C17 H20 N6 O3 S c1cc(ccc1N....
127 2R3L ic50 = 100 nM SCW C18 H14 Br N5 c1ccc(cc1)....
128 1H08 - BYP BWP n/a n/a
129 1B38 Kd = 0.254 uM ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
130 2B52 ic50 = 8 nM D42 C21 H23 N7 O2 S Cc1c(sc(n1....
131 1PXL - CK4 C16 H13 F3 N4 S Cc1c(sc(n1....
132 3S2P ic50 = 0.068 uM PMU C17 H22 N4 O3 CC(C)c1cc(....
133 2R3O ic50 = 600 nM 2SC C19 H17 N5 O c1ccc(cc1)....
134 3IGG ic50 = 95 nM EFQ C16 H19 N3 O3 COc1ccc(cc....
135 1R78 ic50 = 3 nM FMD C20 H20 F N3 O4 C[C@H]([C@....
136 2FVD Ki = 0.003 uM LIA C18 H21 F2 N5 O4 S COc1ccc(c(....
137 2VTL ic50 = 97 uM LZ5 C10 H9 N3 O c1ccc(cc1)....
138 1KE9 ic50 = 660 nM LS5 C16 H15 N5 O3 S c1ccc2c(c1....
139 1PYE ic50 = 0.32 uM PM1 C21 H13 F2 N3 O2 c1ccc(cc1)....
140 4EZ3 - 0S0 C11 H10 N4 O4 S c1cc(ccc1/....
141 1H07 ic50 = 3 uM MFP C24 H27 Br N6 O2 Cc1ccc(c(c....
142 2B53 ic50 = 0.6 uM D23 C19 H19 F3 N4 CC(C)(C)Nc....
143 2DUV ic50 = 0.087 uM 371 C19 H17 N O7 S Cc1cc2c(c(....
144 4D1Z - WG8 C13 H10 N2 O3 S c1cc2ccc(n....
145 4ACM Ki = 210 nM 7YG C20 H23 N7 O3 S CN(C)CCNS(....
146 2C5Y ic50 = 0.25 uM MTW C19 H15 N7 O2 c1cc(cc(c1....
147 2R3K ic50 = 100 nM SCQ C18 H14 Br N5 c1ccc(cc1)....
148 2V0D - C53 C9 H7 N3 O S [H]/N=C1/N....
149 2W1H ic50 = 0.052 uM L0F C17 H13 N5 O c1ccc(cc1)....
150 1Y91 ic50 = 0.059 uM CT9 C23 H33 N7 O2 S CC(C)c1cnn....
151 4AU8 ic50 = 551 nM Z3R C11 H8 N2 O2 S3 c1ccc2c(c1....
152 1V0P ic50 = 0.13 uM PVB C20 H25 Cl N6 O3 CC(C)[C@H]....
153 1V0O ic50 = 5.5 uM INR C16 H10 N2 O5 S c1ccc2c(c1....
50% Homology Family (492)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 55 families.
1 2E9O ic50 = 20 nM A58 C25 H27 N3 O2 CC1CCC(CC1....
2 2WMQ - ZYQ C9 H11 N3 O2 S CC(=O)Nc1n....
3 2BRO ic50 = 1.4 uM DF2 C21 H20 N4 O2 c1ccc(cc1)....
4 2QHN ic50 = 980 nM 582 C13 H13 N3 O CCN1c2cccc....
5 4RVM ic50 = 1 nM 3X7 C23 H21 N5 c1cc(ccc1C....
6 5DLS ic50 = 4.4 nM 5CV C31 H34 N6 O3 CC(C)(CN(C....
7 3TKI ic50 = 0.05 nM S25 C20 H23 N7 O2 S c1cnc(cc1N....
8 2YM5 ic50 = 0.43 uM YM5 C18 H21 N5 O2 c1cc(cc(c1....
9 4HYH ic50 = 1 nM 1AM C22 H22 N6 O3 S COc1ccc2c(....
10 1NVS Ki = 15 nM UCM C24 H15 N3 O3 c1ccc2c(c1....
11 2YDK ic50 = 0.007 uM YDK C17 H20 N4 O2 S c1ccc(cc1)....
12 3OT3 ic50 = 0.005 uM 22K C16 H20 Br N7 Cn1cc(cn1)....
13 2HXQ ic50 = 144 nM 373 C24 H26 N4 O c1ccc2c(c1....
14 2QHM ic50 = 660 nM 7CS C16 H19 N3 O2 CN1[C@H]2C....
15 2BRH ic50 = 22 uM DFW C20 H15 N3 O3 c1ccc(cc1)....
16 2R0U ic50 = 1 nM M54 C25 H22 N4 O2 c1cc(cc(c1....
17 1NVR Ki = 7.8 nM STU C28 H26 N4 O3 C[C@@]12[C....
18 3OT8 ic50 = 0.009 uM MI5 C19 H22 N8 S Cc1cc(sn1)....
19 2YM4 ic50 = 1.5 uM 4YM C21 H22 N6 O3 CCOC(=O)c1....
20 4HYI ic50 = 2 nM 1AO C21 H20 N6 O S c1ccc2c(c1....
21 4RVL ic50 = 41.7 nM 3XL C17 H10 N4 O c1ccc(c(c1....
22 2XF0 ic50 = 30 uM 4UB C15 H11 N5 c1ccc(cc1)....
23 2YM6 ic50 = 0.88 uM YM6 C14 H16 N6 O c1cncc2c1c....
24 4QYG ic50 = 0.0041 uM 3DW C22 H21 N5 O2 CN1CCN(CC1....
25 3TKH ic50 = 47 nM 07S C23 H27 N7 O2 S c1cc(cnc1)....
26 2XEZ ic50 = 1.5 uM XEZ C12 H9 N7 c1c[nH]nc1....
27 2HXL ic50 = 12 nM 422 C23 H24 N6 c1cc2c(cc1....
28 5F4N ic50 = 2.2 nM 5UY C17 H19 N7 O3 COC(=O)c1c....
29 2C3J Ki = 0.659 uM DBQ C11 H11 N5 O2 c1c[nH]c2c....
30 2YM7 ic50 = 0.13 uM YM7 C15 H18 N8 c1c(ncnc1N....
31 2X8I ic50 = 0.19 uM X8I C17 H13 N3 O2 CC1=CC2=NN....
32 2YDJ ic50 = 0.005 uM YDJ C17 H19 F N4 O2 S c1cc(cc(c1....
33 4QYE ic50 = 1.2 uM 3DL C17 H12 N2 O3 c1cc(cc(c1....
34 2BRG ic50 = 6.1 uM DFY C21 H19 N3 O2 CN(CCO)c1c....
35 2CGU ic50 = 13.4 uM 3A3 C17 H13 N O7 c1cc-2c(cc....
36 2WMR ic50 = 52 uM ZYR C10 H10 N2 O S C1CCc2c(c3....
37 3PA5 ic50 = 2 nM C73 C17 H19 Cl N4 O2 S c1cc(ccc1c....
38 2WMV ic50 = 9.2 uM ZYV C10 H14 N6 O c1[nH]c2c(....
39 2CGX ic50 = 15.6 uM 3D3 C7 H8 N6 O S c1nc(c2c(n....
40 4QYF - 3DV C17 H13 N3 O3 c1cc(cc(c1....
41 3JVS Ki = 0.146 uM AGY C22 H22 N4 O4 CC(C)(C)c1....
42 2WMW ic50 = 0.39 uM ZYW C11 H14 Br N5 O c1c2c(c(cn....
43 2BR1 Ki = 7.2 uM PFP C22 H21 N3 O4 COc1ccc(cc....
44 2C3L Ki = 0.026 uM IDZ C14 H10 N4 c1ccc2c(c1....
45 2X8E ic50 = 0.014 uM X8E C16 H12 N4 O CC1=CC2=NN....
46 2X8D ic50 = 0.8 uM X8D C11 H9 N3 O CC1=CC2=NN....
47 2YEX ic50 = 0.0001 uM YEX C15 H12 N4 O CC1=CC2=NN....
48 2BRM Ki = 1.3 uM DFZ C20 H18 N4 O c1ccc(cc1)....
49 1NVQ Ki = 5.6 nM UCN C28 H26 N4 O4 C[C@@]12[C....
50 3PA4 ic50 = 3 nM C72 C19 H19 Cl N4 O S c1cc(ccc1c....
51 1JSV - U55 C10 H11 N5 O2 S c1cc(ccc1N....
52 1OIQ ic50 = 2.9 uM HDU C14 H13 N5 O Cc1c(n2ccc....
53 2W17 ic50 = 0.002 uM I19 C24 H30 F N7 O Cc1ncc(n1C....
54 2VTP ic50 = 0.003 uM LZ9 C17 H11 F3 N4 O2 c1cc(c(c(c....
55 1JVP ic50 = 1.6 uM LIG C15 H11 N3 c1ccc-2c(c....
56 1FVT - 106 C14 H9 Br N4 O3 S c1cc(ccc1/....
57 4KD1 - 1QK C21 H29 N6 O2 CCc1cnn2c1....
58 3LE6 ic50 = 0.035 uM 2BZ C17 H10 Cl N5 O2 Cc1c-2nc(c....
59 2VTI ic50 = 0.66 uM LZ3 C14 H12 N4 O3 S c1ccc2c(c1....
60 3LFS Ki = 2.5 uM A07 C17 H16 Cl N3 O CCCC(=O)Nc....
61 1PXI - CK1 C8 H5 Cl2 N3 S c1cnc(nc1c....
62 4LYN - 1YG C20 H23 N3 O2 S2 C[C@@H](c1....
63 1YKR ic50 = 0.56 uM 628 C20 H14 Cl2 N4 O3 S c1cc(c(c(c....
64 1PXN Ki ~ 0.32 uM CK6 C15 H15 N5 O S Cc1c(sc(n1....
65 2R3J ic50 = 10 nM SCJ C18 H14 Br N5 c1ccc(cc1)....
66 3IG7 ic50 = 9 nM EFP C18 H22 N4 O3 CC(=O)NC1C....
67 2VTS ic50 = 0.03 uM LZC C16 H23 N7 CC(C)Nc1cc....
68 1P2A ic50 = 12 nM 5BN C17 H15 F N4 O c1cc([nH]c....
69 2BHE ic50 = 1 uM BRY C16 H9 Br N2 O2 c1ccc2c(c1....
70 3UNK ic50 = 15 uM 0BY C17 H13 Cl N4 O2 c1ccc(c(c1....
71 2VTQ ic50 = 0.14 uM LZA C16 H17 F2 N5 O2 c1cc(c(c(c....
72 2C68 ic50 = 1.8 uM CT6 C18 H15 Br N5 c1cc(cc(c1....
73 3TIZ - 3TI C17 H13 N O2 c1ccc2c(c1....
74 3PXY ic50 = 5.9 uM JWS C10 H11 N5 O2 COc1ccc(c(....
75 2R3M ic50 = 10 nM SCX C19 H17 F2 N7 CCc1cnn2c1....
76 5JQ5 Kd = 2341 nM I74 C22 H30 N6 O CC(C)c1cnn....
77 2C6O - 4SP C18 H22 N6 O3 S c1cc(ccc1N....
78 1V1K Ki = 35 uM 3FP C22 H23 F4 N5 O2 CN(C)C[C@H....
79 2VTJ ic50 = 1.9 uM LZ4 C10 H9 Cl N4 O2 S c1cc(ccc1N....
80 3EZV - EZV C25 H25 N7 CN1CCN(CC1....
81 3PXZ Kd = 37 uM 2AN C16 H13 N O3 S c1ccc(cc1)....
82 1W0X - OLO C15 H18 N6 O Cn1cnc2c1n....
83 2XMY Ki = 0.11 nM CDK C18 H21 N5 O4 S2 CC1=C(SC(=....
84 2UZO ic50 = 18 uM C62 C14 H10 N2 O5 S2 c1cc(ccc1c....
85 1KE7 ic50 = 8.9 nM LS3 C20 H15 N3 O4 S c1cc2c(cc1....
86 1DM2 - HMD C11 H10 Br N5 O2 C1CNC(=O)C....
87 1DI8 ic50 = 1 uM DTQ C16 H15 N3 O3 COc1cc2c(c....
88 5JQ8 - I73 C22 H30 N6 O CC(C)c1cnn....
89 1GIJ - 2PU C19 H22 N6 O2 c1cc2c(c(c....
90 2R3P ic50 = 900 nM 3SC C19 H12 Cl2 N6 S c1cc(c(c(c....
91 1KE8 ic50 = 1000 nM LS4 C18 H14 N4 O3 S2 c1ccc2c(c1....
92 2C6I ic50 = 11 uM DT1 C18 H22 N6 O3 S c1cc(ccc1N....
93 1PXP Ki ~ 0.22 uM CK8 C17 H19 N5 S Cc1c(sc(n1....
94 2UZN ic50 = 0.03 uM C96 C15 H13 N3 O4 S2 [H]/N=C/1N....
95 2B55 ic50 = 96 nM D31 C24 H31 N5 O2 c1cc-2c(c(....
96 5K4J - 6QB C21 H18 Cl F N6 O2 Cn1c(ccn1)....
97 3PJ8 - 404 C19 H26 N6 O CC[C@H](CO....
98 3LFQ - A28 C17 H15 F2 N3 O CCCC(=O)Nc....
99 2W05 ic50 = 0.001 uM FRT C20 H26 N6 O3 S Cc1ncc(n1C....
100 2XNB Ki = 149 nM Y8L C19 H22 N6 O S CC1=C(SC(=....
101 1HCK - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
102 5IEX - 6AF C17 H21 Br N4 O3 S C[C@H]([C@....
103 2R3H ic50 = 20000 nM SCE C13 H13 N5 Cc1cnc2n1c....
104 3LFN Ki = 3160 nM A27 C23 H21 N3 O2 CCCC(=O)Nc....
105 3PY1 Kd = 37 uM 2AN C16 H13 N O3 S c1ccc(cc1)....
106 2A4L ic50 = 0.4 uM RRC C19 H26 N6 O CC[C@H](CO....
107 1Y8Y ic50 = 2 uM CT7 C13 H11 Cl N4 O2 S CS(=O)(=O)....
108 1OIR ic50 = 0.032 uM HDY C23 H26 N6 O2 Cc1c(n2ccc....
109 1PXJ - CK2 C9 H10 N4 S Cc1c(sc(n1....
110 2VTO ic50 = 0.14 uM LZ8 C17 H13 F N4 O2 c1ccc(cc1)....
111 2BTR ic50 = 95 nM U73 C13 H15 N3 O S CC(C)C1=CN....
112 2VTA ic50 = 185 uM LZ1 C7 H6 N2 c1ccc2c(c1....
113 3EZR - EZR C26 H27 N7 O CN1CCN(CC1....
114 3ULI ic50 = 0.07 uM 1N3 C21 H25 Br N6 O2 COc1ccc(cc....
115 2DS1 ic50 = 6.4 nM 1CD C22 H21 N5 O3 C[C@@H]1C[....
116 5FP5 - 1Y6 C7 H5 F O2 c1cc(ccc1C....
117 2VTH ic50 = 120 uM LZ2 C10 H9 N O3 S c1cc2c(ccc....
118 1KE5 ic50 = 560 nM LS1 C16 H15 N3 O3 S CNS(=O)(=O....
119 3FZ1 - B98 C13 H15 N3 O2 S COc1ccc2c(....
120 1WCC ic50 = 350 uM CIG C4 H4 Cl N3 c1c(nc(cn1....
121 1E1V Ki = 12 uM CMG C12 H17 N5 O c1[nH]c2c(....
122 2VV9 ic50 = 0.017 uM IM9 C23 H29 N7 O2 Cc1ncc(n1C....
123 5IEV - R0N C18 H23 F3 N4 O3 S C[C@H]([C@....
124 4D1X - ESJ C11 H8 N2 O3 S2 c1cc2c(cc1....
125 2BTS ic50 = 20 nM U32 C12 H15 N3 O2 S2 CC(C)c1cnc....
126 1URW ic50 < 0.003 uM I1P C21 H24 N8 O2 S CN(C)CCCNS....
127 5FP6 - MFZ C11 H7 Cl2 N O c1cc(c2c(c....
128 1CKP - PVB C20 H25 Cl N6 O3 CC(C)[C@H]....
129 1KE6 ic50 = 5.7 nM LS2 C17 H15 N5 O3 S2 CNS(=O)(=O....
130 2C6K ic50 = 0.73 uM DT2 C17 H21 N7 O2 S c1cc(ccc1N....
131 2R3Q - 5SC C19 H16 Br N5 O Cc1ccccc1c....
132 1OIT ic50 < 0.003 uM HDT C17 H14 N6 O2 S c1ccn2c(c1....
133 3NS9 ic50 = 0.003 uM NS9 C20 H27 N5 O3 CC(C)c1cnn....
134 1H01 ic50 = 22 uM FAL C21 H23 Cl2 N5 O2 CN(C)C[C@H....
135 2EXM - ZIP C10 H13 N5 CC(=CCNc1c....
136 4BGH ic50 = 4 nM 3I6 C13 H16 Br N5 O3 S C[C@H](CO)....
137 2R3F ic50 = 500 nM SC8 C18 H13 Cl2 N5 c1cc(c(c(c....
138 1GII - 1PU C17 H16 N4 O2 c1ccnc(c1)....
139 2R64 ic50 = 0.03 uM 740 C23 H27 N5 O3 S c1cc(ccc1C....
140 5A14 - LQ5 C24 H26 F3 N7 O2 CN1CCN(CC1....
141 2C6L ic50 = 0.27 uM DT4 C17 H22 N8 O2 S c1cc(ccc1N....
142 2W06 - FRV C18 H20 N6 O2 S Cc1ncc(n1C....
143 4EZ7 - STU C28 H26 N4 O3 C[C@@]12[C....
144 5D1J ic50 = 48 nM 56H C17 H24 N4 O2 S2 CC(C)(C)c1....
145 5IEY - 6AE C14 H19 N5 O3 S C[C@H]([C@....
146 2VTT ic50 = 0.044 uM LZD C16 H17 F2 N5 O2 c1cc(c(c(c....
147 2VU3 ic50 = 0.047 uM LZE C16 H17 Cl2 N5 O2 c1cc(c(c(c....
148 2B54 - D05 C20 H15 Cl3 N4 O3 CCc1c2c(n(....
149 1GZ8 - MBP C10 H13 N5 O2 CC(C)C(=O)....
150 3PY0 ic50 = 0.13 uM SU9 C13 H11 N3 O2 COc1ccc2c(....
151 2VTR ic50 = 1.5 uM LZB C10 H10 Cl N5 CC(C)Nc1cc....
152 1E1X Ki = 1.3 uM NW1 C11 H17 N5 O2 C1CCC(CC1)....
153 3UNJ ic50 = 11 uM 0BX C17 H14 N4 O2 c1ccc(cc1)....
154 2A0C - CK9 C19 H26 N6 O2 CC[C@H](CO....
155 3TIY - TIY C11 H8 O5 c1c2c(c(c(....
156 2R3I ic50 = 1000 nM SCF C18 H14 F N5 c1ccc(c(c1....
157 1VYZ ic50 = 290 nM N5B C13 H13 N3 O c1ccc(cc1)....
158 3WBL ic50 = 23 uM PDY C20 H26 N6 O CCOc1ccc(c....
159 4RJ3 ic50 = 93 nM 3QS C22 H28 N6 O COC1CCN(CC....
160 2VTN ic50 = 0.85 uM LZ7 C12 H11 F N4 O2 CC(=O)Nc1c....
161 1AQ1 - STU C28 H26 N4 O3 C[C@@]12[C....
162 2C6M ic50 = 0.35 uM DT5 C17 H20 N6 O3 S c1cc(ccc1N....
163 2R3L ic50 = 100 nM SCW C18 H14 Br N5 c1ccc(cc1)....
164 1H08 - BYP BWP n/a n/a
165 1B38 Kd = 0.254 uM ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
166 2B52 ic50 = 8 nM D42 C21 H23 N7 O2 S Cc1c(sc(n1....
167 1PXL - CK4 C16 H13 F3 N4 S Cc1c(sc(n1....
168 3S2P ic50 = 0.068 uM PMU C17 H22 N4 O3 CC(C)c1cc(....
169 2R3O ic50 = 600 nM 2SC C19 H17 N5 O c1ccc(cc1)....
170 3IGG ic50 = 95 nM EFQ C16 H19 N3 O3 COc1ccc(cc....
171 1R78 ic50 = 3 nM FMD C20 H20 F N3 O4 C[C@H]([C@....
172 2FVD Ki = 0.003 uM LIA C18 H21 F2 N5 O4 S COc1ccc(c(....
173 2VTL ic50 = 97 uM LZ5 C10 H9 N3 O c1ccc(cc1)....
174 1KE9 ic50 = 660 nM LS5 C16 H15 N5 O3 S c1ccc2c(c1....
175 1PYE ic50 = 0.32 uM PM1 C21 H13 F2 N3 O2 c1ccc(cc1)....
176 4EZ3 - 0S0 C11 H10 N4 O4 S c1cc(ccc1/....
177 1H07 ic50 = 3 uM MFP C24 H27 Br N6 O2 Cc1ccc(c(c....
178 2B53 ic50 = 0.6 uM D23 C19 H19 F3 N4 CC(C)(C)Nc....
179 2DUV ic50 = 0.087 uM 371 C19 H17 N O7 S Cc1cc2c(c(....
180 4D1Z - WG8 C13 H10 N2 O3 S c1cc2ccc(n....
181 4ACM Ki = 210 nM 7YG C20 H23 N7 O3 S CN(C)CCNS(....
182 5LI9 - ACP C11 H18 N5 O12 P3 c1nc(c2c(n....
183 3A8W - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
184 3MB6 ic50 = 100 nM 01I C16 H8 O6 c1cc2c(cc(....
185 5M4F - 7FC C16 H8 Cl2 O5 c1cc(ccc1C....
186 5CVH - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
187 3BQC ic50 ~ 2 uM EMO C15 H10 O5 Cc1cc2c(c(....
188 5CU2 - 54G C8 H8 O3 Cc1ccc(c(c....
189 5MO5 - 4IH C17 H21 Cl N2 O2 S CS(=O)(=O)....
190 5M4I - 7FC C16 H8 Cl2 O5 c1cc(ccc1C....
191 5MP8 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
192 5MOV - HC4 C9 H8 O3 c1cc(ccc1C....
193 5MOH - YTX C9 H10 O4 COc1cc(ccc....
194 5CSH Kd = 270 uM 54E C13 H12 Cl N c1ccc(cc1)....
195 3OWL ic50 = 0.67 uM 19E C16 H11 Cl N2 O Cc1cnc(c2c....
196 5H8G ic50 < 0.003 uM 5Y4 C23 H29 N9 O CC(=O)Nc1c....
197 5B0X ic50 = 0.02 uM HCK C18 H14 N2 O4 S COc1ccc(cc....
198 5MO8 Kd = 1.64 uM C98 C26 H26 Cl N3 O4 c1ccc(cc1)....
199 3AT4 Kd = 2.26 nM CCK C20 H20 N6 O2 CC(C)Nc1cc....
200 3OWJ Ki = 0.86 uM 1EL C17 H14 N2 O2 Cc1c2c(c(c....
201 5CU0 - 54R C18 H21 Cl N2 O CC(=O)NCCC....
202 5H8E ic50 < 0.003 uM 5Y3 C21 H25 N9 O CC(=O)Nc1c....
203 3WAR - NIO C6 H5 N O2 c1cc(cnc1)....
204 5MOE Kd = 500 uM OQC C11 H10 Cl N O c1cc(c(cc1....
205 4KWP Ki = 0.04 uM EXX C12 H10 Br4 N2 O3 c1nc2c(n1[....
206 5CSP Kd = 58 uM 54G C8 H8 O3 Cc1ccc(c(c....
207 5CTP - 54R C18 H21 Cl N2 O CC(=O)NCCC....
208 5MOW - BR9 C5 H6 Br N3 c1c(cnc(c1....
209 4UB7 Ki = 2.5 nM 3G5 C16 H8 Br2 O5 c1cc(ccc1C....
210 5MMF - JMB C16 H19 Cl N CCC[NH2+]C....
211 1PJK - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
212 3NSZ - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
213 3AXW - TID C9 H7 N3 O2 S c1cc(ccc1c....
214 5MO6 - KXZ C19 H21 Cl N2 O3 c1ccc(cc1)....
215 2PVR - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
216 3C13 - EMO C15 H10 O5 Cc1cc2c(c(....
217 5CS6 Kd = 630 uM K82 C10 H14 Cl N O CCCOc1ccc(....
218 3PE2 Ki = 0.175 nM E1B C20 H12 N4 O2 C#Cc1cccc(....
219 5CT0 - 54P C16 H18 Cl N O c1ccc(cc1)....
220 5CU6 - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
221 5M4C - 7EY C16 H14 N2 O2 S2 Cc1ccc(cc1....
222 5MO7 - YRA C16 H17 Cl N2 O c1ccc(cc1)....
223 3OWK ic50 = 1.5 uM 18E C16 H11 Cl N2 O Cc1cnc(c2c....
224 5MMR - H83 C17 H21 Cl N2 c1ccc(cc1)....
225 5MPJ - J2P C15 H17 Cl N CC[NH2+]Cc....
226 5CSV - GAB C7 H7 N O2 c1cc(cc(c1....
227 5MOT - HBD C7 H7 N O2 c1cc(ccc1C....
228 3R0T ic50 = 0.91 nM FU9 C22 H16 F3 N5 O2 c1cc(cc(c1....
229 3PE1 Ki = 0.38 nM 3NG C19 H12 Cl N3 O2 c1cc(cc(c1....
230 3JUH - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
231 5CLP - 42J C8 H9 Cl2 N c1cc(c(cc1....
232 3H30 Ki = 29.2 uM RFZ C12 H12 Cl2 N2 O4 c1c2c(cc(c....
233 2ZJW ic50 = 0.04 uM REF C14 H6 O8 c1c2c-3c(c....
234 4GRB ic50 = 17 nM 0XG C19 H18 N4 O4 S CN(C)C(=O)....
235 3MB7 ic50 = 200 nM 14I C16 H8 O6 c1cc2c(cc(....
236 5CVF - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
237 5CX9 - 551 C20 H23 Cl N2 O3 COC(=O)CC(....
238 3FHR - P4O C21 H16 N4 O c1ccc2c(c1....
239 3R1N - 05B C22 H21 N5 O3 c1cc2c(cc1....
240 3SHE - I85 C24 H22 F3 N5 O2 c1cc(cc(c1....
241 3BWJ ic50 = 2.6 uM ARX C28 H47 N15 O7 [H]/N=C(N)....
242 3AGL Ki = 16 nM A03 C37 H63 N17 O9 [H]/N=C(N)....
243 1RE8 Ki = 0.3 nM BD2 C27 H26 N2 O6 c1ccc(c(c1....
244 1REJ Ki = 5 nM B1L C20 H22 N2 O5 c1cc(ccc1C....
245 5IZJ - 6J9 C10 H13 N5 c1c[nH]c2c....
246 3AG9 Ki = 9 nM A02 C40 H70 N18 O9 [H]/N=C(N)....
247 5IZF Kd = 1.7 nM 6J9 AZ1 DAR ACA DAR NH2 n/a n/a
248 2VZ6 - FEF C20 H19 N3 O4 c1ccc2c(c1....
249 2Z7Q - ACP C11 H18 N5 O12 P3 c1nc(c2c(n....
250 2Z7R ic50 = 3 nM STU C28 H26 N4 O3 C[C@@]12[C....
251 4UZH ic50 = 9800 nM JVE C15 H13 F N4 O c1ccc(c(c1....
252 2C6E - HPM C28 H31 N7 O4 COc1cc2c(c....
253 3H0Y ic50 = 0.006 uM 48B C23 H17 Cl F N5 O2 c1ccc(c(c1....
254 4B0G ic50 = 0.015 uM VEK C19 H21 Br N8 O Cc1cc(no1)....
255 4JBP ic50 = 41 nM YPH C34 H36 N6 O4 c1ccc(cc1)....
256 3H10 - 97B C30 H25 Cl F2 N6 O CN1CCN(CC1....
257 1MQ4 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
258 5EW9 Ki < 0.01 nM 5VC C22 H21 Cl F N3 O3 S c1cc(nc(c1....
259 4CEG - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
260 3DJ6 - AK6 C25 H24 N4 O3 S COc1ccc(cc....
261 2WQE - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
262 3FDN ic50 = 0.033 uM MMH C21 H22 N6 O3 Cc1c(c([nH....
263 4J8M ic50 = 48 nM CJ5 C26 H25 F3 N8 O c1cc(cc(c1....
264 5DR9 - 5E2 C16 H9 Br Cl N O2 c1cc(cc(c1....
265 4DEA ic50 = 256 nM NHI C18 H14 N4 O4 c1cc(ccc1C....
266 5DN3 Kd = 3.77 uM 5DN C16 H9 Br F N O2 c1cc(cc(c1....
267 4DEE - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
268 3UOD Kd = 49 nM 0C3 C18 H13 F3 N4 O2 c1ccc(c(c1....
269 3EFW - AK8 C25 H21 F3 N6 O2 Cc1cc(ccc1....
270 5DT0 - SKE C15 H12 F2 N6 O3 S c1cc(c(c(c....
271 3UO4 Kd = 299 nM 0C0 C23 H18 N4 O2 c1ccc(cc1)....
272 3UP2 Kd = 40 nM 0C8 C18 H13 F3 N4 O3 c1ccc(c(c1....
273 5DR2 - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
274 3DJ5 - AK5 C21 H20 Br N5 O3 S COc1ccc(cc....
275 3UOL ic50 = 3.1 nM 0C7 C17 H13 Cl N8 c1ccc(c(c1....
276 3D14 ic50 = 22 nM AK1 C19 H15 F3 N6 O S2 c1cc(cc(c1....
277 4BN1 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
278 2NP8 ic50 = 42 nM CC3 C21 H18 F3 N5 O c1cc(cc(c1....
279 4JBQ - VX6 C23 H28 N8 O S Cc1cc([nH]....
280 5DRD - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
281 5DPV - SKE C15 H12 F2 N6 O3 S c1cc(c(c(c....
282 4UYN ic50 = 2 nM Y3M C25 H22 N4 O4 S CCOC(=O)c1....
283 5DT3 - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
284 2WTV Ki = 1.8 nM ZZL C25 H15 Cl F2 N4 O2 c1cc(c(c(c....
285 3O50 - LJE C24 H17 F3 N4 O2 Cc1cc(ccc1....
286 2J4Z ic50 = 65 nM 626 C23 H24 N6 O2 S CN1CCN(CC1....
287 3LAU ic50 = 0.044 uM OFI C17 H17 N3 O2 CCCC(=O)Nc....
288 3DAJ ic50 = 2.9 uM FXG C22 H29 N7 O2 CCCCNC(=O)....
289 4JBO ic50 = 24 nM WPH C31 H32 N6 O3 CN(C)CCOc1....
290 2C6D - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
291 4KS7 - X4Z C25 H28 N8 O S Cc1nc2ccsc....
292 1M2P - HNA C14 H7 N O6 c1cc2c(c(c....
293 1LPU - BEN C7 H8 N2 [H]/N=C(c1....
294 2QC6 ic50 = 0.1 uM G12 C10 H6 Br2 O3 CC1=C(C(=O....
295 4ANM ic50 = 28 nM WUL C15 H14 Br N3 O3 c1cc2c(cc1....
296 1DAW - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
297 4RLK - E91 C21 H14 N2 O2 c1ccc2c(c1....
298 2OXD - K32 C7 H2 Br4 N2 O c12c(c(c(c....
299 2PVM Ki = 0.36 uM P29 C17 H15 N9 c1ccc(cc1)....
300 1J91 - TBS C6 H Br4 N3 c12c(c(c(c....
301 4DGO ic50 = 0.57 uM 0JW C10 H10 N2 O3 c1cc(c(cc1....
302 3FL5 - TXQ C14 H8 O6 c1cc(c(c2c....
303 3PWD ic50 = 0.22 uM CZ0 C14 H9 N O5 CC1=CC(=O)....
304 3KXH - K66 C11 H9 Br4 N3 O2 CN(C)c1nc2....
305 4DGM ic50 = 1.2 uM AGI C15 H10 O5 c1cc(ccc1C....
306 3PVG - K68 C9 H4 Br4 N2 O2 c1nc2c(n1C....
307 1ZOG Ki = 0.07 uM K37 C8 H4 Br4 N2 S CSc1[nH]c2....
308 2PVJ Ki = 0.005 uM P44 C19 H21 N7 c1ccc(cc1)....
309 4DGN ic50 = 0.35 uM LU2 C15 H10 O6 c1cc(c(cc1....
310 1M2Q - MNX C13 H7 N O6 c1cc(c2c(c....
311 2OXY - K17 C7 H2 Br4 N2 c1[nH]c2c(....
312 1M2R - MNY C14 H10 N2 O4 c1cc(c2c(c....
313 3KXN - K8X C7 H2 I4 N2 c1[nH]c2c(....
314 2PVL Ki = 0.024 uM P55 C18 H20 N8 CCN1CCN(CC....
315 1LP4 - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
316 2PVN Ki = 0.00035 uM P63 C20 H16 N8 O CC(=O)Nc1c....
317 3KXG - K6X C7 H Br5 N2 c12c(c(c(c....
318 3BE9 Ki = 24 nM P04 C19 H21 N7 O c1cc2cc(c1....
319 2OXX - K22 C7 H2 Br4 N2 S c12c(c(c(c....
320 3KXM - K74 C11 H9 Br4 N3 O S CNC(=O)CSc....
321 1LR4 - BEN C7 H8 N2 [H]/N=C(c1....
322 1OM1 Ki = 0.17 uM IQA C17 H12 N2 O3 c1ccc2c(c1....
323 1ZOH Ki = 0.1 uM K44 C10 H7 Br4 N3 C[N@@]1CCn....
324 2PVK Ki = 0.008 uM P45 C19 H14 Cl N7 c1ccc(cc1)....
325 1DAY - GNP C10 H17 N6 O13 P3 c1nc2c(n1[....
326 1JKL - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
327 3F5G - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
328 5AUZ ic50 = 98 uM GEN C15 H10 O5 c1cc(ccc1C....
329 1P4F - DRG C12 H11 N3 c1ccc-2c(c....
330 4TXC Kd = 0.24 uM 38G C24 H27 N5 O3 CN(C)CCN[C....
331 2YAK ic50 = 2 nM OSV C27 H31 F N4 O3 Ru S4 CC(C)Oc1cc....
332 5AUY ic50 = 1.6 uM MRI C15 H10 O7 c1cc(c(cc1....
333 3EH9 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
334 1IG1 - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
335 5AUW ic50 = 8.9 uM QUE C15 H10 O7 c1cc(c(cc1....
336 5AV2 - KMP C15 H10 O6 c1cc(ccc1C....
337 3EHA - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
338 5AV3 - KMP C15 H10 O6 c1cc(ccc1C....
339 5AUT Kd = 6.7 uM 2AN C16 H13 N O3 S c1ccc(cc1)....
340 5AV0 ic50 = 280 uM 47X C15 H10 O5 c1cc(c(cc1....
341 1JKK - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
342 3F5U - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
343 5AV4 - GEN C15 H10 O5 c1cc(ccc1C....
344 5AUX ic50 = 10 uM KMP C15 H10 O6 c1cc(ccc1C....
345 5AUV ic50 = 31 uM AGI C15 H10 O5 c1cc(ccc1C....
346 2XK6 - EQH C18 H21 N3 O2 S c1csc(c1C2....
347 2WQO - VGK C21 H20 N2 O5 COc1cc(cc(....
348 2XKE ic50 = 4.2 uM WI2 C17 H20 N4 O3 COc1cccc(c....
349 2XNN - 430 C21 H16 F3 N3 O2 S C[C@H](c1c....
350 2XK7 ic50 = 1.5 uM 30E C21 H28 N4 O5 CC[C@H]1C[....
351 3QD4 ic50 = 0.00000001 M 3Q6 C22 H30 N8 O2 C[C@@H]1C[....
352 3RCJ ic50 = 0.8 uM 3RC C16 H13 N5 c1ccc(cc1)....
353 2PE0 - 39Z C14 H12 N2 O2 CC(c1ccc[n....
354 4CT2 - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
355 5ACK - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
356 3HRC - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
357 5LVM - ADE C5 H5 N5 c1[nH]c2c(....
358 5MRD ic50 = 36.4 uM S26 C18 H13 Cl N2 O4 S2 CCOC(=O)C1....
359 3ION ic50 = 8 nM 8H1 C28 H27 N5 O3 COc1cc2c3c....
360 1UU7 ic50 = 14 uM BI2 C27 H26 N4 O2 C[N@@]1CCC....
361 3HRF Kd = 10.3 uM P47 C17 H15 Cl O2 c1ccc(cc1)....
362 3QCS ic50 = 0.00000001 M 3Q1 C15 H17 N7 O c1cc2c(cc1....
363 1H1W - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
364 4AW1 - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
365 2PE2 - 464 C28 H30 N6 O3 c1cc(cc(c1....
366 3H9O ic50 = 70 nM 9BD C19 H19 N5 O3 COCCOc1cc2....
367 1Z5M ic50 = 30 nM LI8 C23 H31 Br N8 O3 CC(C)(C(=O....
368 5HKM ic50 = 0.013 uM 61Y C16 H15 N7 CCc1cc(nc(....
369 3QD0 ic50 = 0.00000001 M 3Q4 C24 H26 N8 O C[C@@H]1CC....
370 3ORZ - BI4 C27 H26 N4 O2 C[N@]1CCC[....
371 5LVN Kd = 20 uM ADN C10 H13 N5 O4 c1nc(c2c(n....
372 2XCH ic50 = 374 nM CKG C22 H25 N7 O c1c2c(nc(n....
373 4AW0 - MJF C18 H15 Cl O5 c1ccc(cc1)....
374 3OTU - BI4 C27 H26 N4 O2 C[N@]1CCC[....
375 3QCX ic50 = 0.00000001 M 3Q2 C16 H19 N7 O C[C@@H]1CO....
376 1UU3 ic50 = 0.75 uM LY4 C28 H28 N4 O3 CN(C)C[C@@....
377 5LVL Kd = 1.25 uM 537 C14 H8 N2 O c1ccc2c(c1....
378 3QC4 ic50 = 0.002 uM MP7 C28 H22 F2 N4 O4 c1ccc(cc1)....
379 3QCY ic50 = 0.00000001 M 3Q3 C22 H22 N8 O2 c1ccc(cc1)....
380 1UU8 ic50 = 9 uM BI1 C25 H24 N4 O2 CN(C)CCCn1....
381 4CT1 - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
382 4A07 - AZ7 C17 H13 Cl3 N2 O2 c1cc(ccc1[....
383 2JDO ic50 = 0.23 uM I5S C20 H22 Cl N3 O3 S c1cc2cnccc....
384 1O6K - GLY ARG PRO ARG THR THR SER PHE ALA GLU n/a n/a
385 3E88 Ki = 2 nM G96 C24 H27 N7 O3 CCn1c2cc(n....
386 3D0E ic50 = 13 nM G93 C21 H27 N7 O3 CCn1c2c(cn....
387 2X39 ic50 = 30 nM X39 C19 H21 Cl N6 O c1cc(ccc1C....
388 3E87 - GLY ARG PRO ARG THR THR SER PHE ALA GLU n/a n/a
389 4QMP ic50 = 0.014 uM DKI C15 H13 F2 N7 O2 S2 c1cc(c(c(c....
390 4U8Z - 3FE C17 H15 N5 O c1cc(cc(c1....
391 4QMX ic50 = 11 uM H8H C27 H32 Cl N5 O5 CN1CCN(CC1....
392 4QMT ic50 = 0.01 uM H1N C29 H32 N4 O3 S CCS(=O)(=O....
393 4QMW ic50 = 0.086 uM KS1 C17 H17 N7 c1c[nH]c2c....
394 3A7H - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
395 4QML - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
396 4QO9 ic50 = 0.16 uM 627 C26 H30 N6 O3 CN1CCN(CC1....
397 4QMQ ic50 = 0.26 uM 34U C24 H27 N5 O2 COCCOc1ccc....
398 4NUS ic50 = 0.005 uM 2NK C22 H21 F2 N3 O CN1CCN(CC1....
399 4NW6 ic50 = 0.004 uM 2NS C23 H20 N4 O4 COc1cc(cc(....
400 4NW5 ic50 = 0.02 uM 2NR C23 H21 F N2 O5 COc1cccc(c....
401 4EL9 - AFE C21 H20 O10 C[C@H]1[C@....
402 5D9L ic50 = 0.024 uM 583 C15 H12 N2 O2 c1cc(ccc1c....
403 4FII - ARG PRO LYS PRO LEU VAL ASP PRO n/a n/a
404 4JDK - ARG ARG ARG ARG SER TRP TYR n/a n/a
405 2W7X ic50 = 138 nM D1A C18 H17 N7 O3 [H]/N=C(N)....
406 4A9U - A9U C27 H28 N4 O2 c1ccc(cc1)....
407 2YCF ic50 = 0.7 nM YCF C19 H24 N10 O3 [H]/N=C(N/....
408 4BDI ic50 = 227.7 uM HAU C14 H19 N3 O2 Cc1ccc(nc1....
409 2YCR ic50 = 69.6 nM HCW C23 H28 N10 O C/C(=NNC1=....
410 2WTJ ic50 = 0.7 uM WTJ C16 H20 N4 O3 S CN(C)CCNC(....
411 2YIT ic50 = 0.29 nM YIT C21 H24 N6 O2 CCC/C(=NNC....
412 2W0J ic50 = 240 nM ZAT C19 H24 N10 O [H]/N=C(N)....
413 2XK9 ic50 = 0.03 nM XK9 C18 H17 N7 O4 C/C(=NNC(=....
414 2YCS ic50 = 1.36 nM NXP C18 H18 N6 O C/C(=NNC(=....
415 2WTI ic50 = 0.092 uM WTI C18 H15 N3 O3 S c1cc(ccc1c....
416 2YIR ic50 = 0.17 nM YIR C20 H19 N7 O3 [H]/N=C(N)....
417 2XBJ ic50 = 0.86 uM XBJ C23 H27 F N4 O4 CC(C)([C@@....
418 2XM9 ic50 = 0.009 uM LWH C21 H20 N6 O c1ccc2c(c1....
419 2YIQ ic50 = 12.67 nM YIQ C20 H19 N7 O C/C(=NNC(=....
420 2CN5 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
421 4FG9 - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
422 4FG8 - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
423 5L2T - 6ZZ C23 H30 N8 O CN(C)C(=O)....
424 5L2S - 6ZV C27 H32 F2 N8 CCN1CCN(CC....
425 4AUA ic50 = 7.2 uM 4AU C12 H9 N3 O c1ccc2c(c1....
426 2WEI ic50 = 3.4 nM VGG C17 H21 N5 Cc1cccc(c1....
427 3CQW ic50 = 42 nM CQW C12 H11 Cl N6 c1c(c2c([n....
428 4GV1 ic50 = 3 nM 0XZ C21 H25 Cl N6 O2 c1cc(ccc1[....
429 3MVH ic50 = 0.5 nM WFE C20 H22 F2 N6 O CCc1c[nH]c....
430 3MV5 ic50 = 180 nM XFE C11 H15 N5 Cc1c[nH]c2....
431 3QKL - SMR C29 H40 N4 O5 S CCOCC[N@@]....
432 3QKM ic50 = 0.038 uM SM9 C31 H43 N5 O4 S CCOCCN(C[C....
433 3CQU ic50 = 151 nM CQU C15 H13 N7 Cc1[nH]c(n....
434 3GC0 - AMP C10 H14 N5 O7 P c1nc(c2c(n....
435 3MFU - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
436 3C0H - AMP C10 H14 N5 O7 P c1nc(c2c(n....
437 3C0I - 3AM C10 H14 N5 O7 P c1nc(c2c(n....
438 3MFS - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
439 3C0G - 3AM C10 H14 N5 O7 P c1nc(c2c(n....
440 3MFR - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
441 4OTH ic50 = 9 nM DRN C25 H23 N5 O2 S [H]/N=C(/N....
442 4OTI ic50 = 43 nM MI1 C16 H20 N6 O C[C@@H]1CC....
443 4APP Ki = 0.064 uM N53 C33 H36 N6 O3 CC1(c2c(c(....
444 4NJD ic50 = 0.79 uM NJD C21 H20 N8 O COc1nc(nc(....
445 2YAB - AMP C10 H14 N5 O7 P c1nc(c2c(n....
446 2YAA - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
447 3A62 - STU C28 H26 N4 O3 C[C@@]12[C....
448 3WF9 ic50 = 567 nM FS7 C24 H25 N3 O5 S C[C@H]1CCc....
449 3WF8 ic50 = 232 nM F76 C23 H23 N3 O5 S c1ccc2c(c1....
450 4L3L - 5FI C19 H21 F3 N6 CCc1cncnc1....
451 3WE4 ic50 = 15 nM 5FI C19 H21 F3 N6 CCc1cncnc1....
452 3WF7 ic50 = 206 nM FS9 C18 H17 F3 N6 O c1cc(cc(c1....
453 4L3J - 5FI C19 H21 F3 N6 CCc1cncnc1....
454 3WF6 ic50 = 33 nM FZ9 C18 H16 N6 c1ccc2c(c1....
455 4AU8 ic50 = 551 nM Z3R C11 H8 N2 O2 S3 c1ccc2c(c1....
456 4O0R Ki = 0.036 uM X4Z C25 H28 N8 O S Cc1nc2ccsc....
457 5IME Ki = 4.6 nM 6BZ C22 H22 Cl N7 O2 CC1=NC=CN(....
458 4ZY6 Ki = 5 nM 4T6 C18 H17 Cl N8 c1cc2c(c(c....
459 3Q53 - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
460 4EQC ic50 = 0.008 uM XR1 C29 H28 Cl N7 O S CCN1c2c(cn....
461 5JZJ - AN2 C10 H16 N6 O9 P2 c1nc(c2c(n....
462 5AX9 ic50 = 8 nM 4KT C24 H24 N4 O3 COc1ccc(cc....
463 4EQU - G6I C30 H24 F3 N7 O2 Cc1ccc(cc1....
464 4JR7 - GNP C10 H17 N6 O13 P3 c1nc2c(n1[....
465 4JQE - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
466 4MWH - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
467 4LFI - GNP C10 H17 N6 O13 P3 c1nc2c(n1[....
468 3GGF - GVD C22 H19 N7 c1ccc2c(c1....
469 4OBQ ic50 = 0.065 uM 2QT C20 H20 F N5 O c1cc2c(cc1....
470 4U43 Kd = 48 uM 3D8 C11 H9 N5 c1cc(cnc1)....
471 3DAK - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
472 1QL6 - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
473 1PHK - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
474 5F9E ic50 = 0.46 nM 5VS C23 H21 N5 O2 CC1(NC(=O)....
475 1XJD Ki = 0.33 nM STU C28 H26 N4 O3 C[C@@]12[C....
476 3M2W ic50 < 0.003 uM L8I C23 H21 F N4 O CN1CC2(C1)....
477 3BHY - 7CP C18 H18 Cl2 N4 O Cn1c2c(ccc....
478 2J90 - IZA C18 H16 F N3 O CC(C)(C)c1....
479 5DBX - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
480 2VN9 - GVD C22 H19 N7 c1ccc2c(c1....
481 4EJN ic50 = 0.005 uM 0R4 C33 H26 F N7 O2 CC(=O)Nc1c....
482 4WNO ic50 = 160 nM 3RF C20 H19 N7 c1ccc2c(c1....
483 4WNP ic50 = 8 nM 3RJ C22 H20 N8 c1ccc2c(c1....
484 5CI7 ic50 = 120 nM 51W C18 H24 I N7 O c1cc(cc(c1....
485 5M56 - 7FC C16 H8 Cl2 O5 c1cc(ccc1C....
486 5M4U - 7FC C16 H8 Cl2 O5 c1cc(ccc1C....
487 3OFM - 4B0 C9 H7 Br4 N3 O C(Cn1c2c(c....
488 2V7O - DRN C25 H23 N5 O2 S [H]/N=C(/N....
489 3TXO ic50 = 9 nM 07U C17 H19 N5 CC(C)(CNc1....
490 4USF - 6UI C19 H15 N3 O COc1ccc2cc....
491 1V0P ic50 = 0.13 uM PVB C20 H25 Cl N6 O3 CC(C)[C@H]....
492 1V0O ic50 = 5.5 uM INR C16 H10 N2 O5 S c1ccc2c(c1....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: LZA; Similar ligands found: 4
No: Ligand ECFP6 Tc MDL keys Tc
1 LZA 1 1
2 LZD 0.726027 1
3 LZE 0.724638 0.967213
4 LZ9 0.589041 0.783333
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2XMY; Ligand: CDK; Similar sites found: 578
This union binding pocket(no: 1) in the query (biounit: 2xmy.bio1) has 62 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3IWD M2T 0.01028 0.46662 None
2 3ZW0 FUC 0.02878 0.43669 None
3 1P0Z FLC 0.03695 0.42948 None
4 2Z77 HE7 0.02531 0.41194 None
5 1L6O SER LEU LYS LEU MET THR THR VAL 0.04325 0.40313 None
6 5I35 ANP 0.00002189 0.57687 1.34228
7 3W54 RNB 0.0273 0.41597 1.34228
8 3PDT ADP 0.0003296 0.52214 1.45455
9 4ZYB 4SQ 0.02274 0.42985 1.49254
10 1ZGS XMM 0.02453 0.43719 1.67785
11 5KJW 53C 0.04989 0.42143 1.67785
12 2AQX ATP 0.007512 0.43437 1.7301
13 4GGZ BTN 0.007431 0.45579 1.73913
14 4CSD MFU 0.04155 0.42622 1.83824
15 2AGC MYR 0.01652 0.44643 1.85185
16 3KMZ EQO 0.02132 0.4008 1.8797
17 5FU3 BGC BGC BGC 0.003088 0.49244 1.88679
18 3BF1 ADP 0.01641 0.41555 2.00803
19 3TY5 ATP 0.001169 0.50367 2.01342
20 1OFL NGK GCD 0.007035 0.46963 2.01342
21 3K5I ADP 0.005596 0.44365 2.01342
22 1ODM ASV 0.006074 0.42993 2.01342
23 3KV4 OGA 0.03785 0.4288 2.01342
24 5MBC FMN 0.02455 0.42138 2.01342
25 1DMY AZM 0.02576 0.4344 2.01613
26 4ZGP ADP 0.01875 0.42741 2.04778
27 1TMX BEZ 0.04836 0.41895 2.04778
28 4D06 NAR 0.01149 0.42561 2.12014
29 2QZ3 XYP XYP XYP 0.02502 0.40952 2.16216
30 3W21 AKG 0.04045 0.42295 2.1978
31 1KQW RTL 0.01373 0.43101 2.23881
32 1UYY BGC BGC 0.01809 0.44733 2.29008
33 3P7N FMN 0.03497 0.40774 2.32558
34 3AKK ADP 0.0004215 0.50206 2.34899
35 2IF8 ADP 0.00402 0.48461 2.34899
36 2YW2 ATP 0.002421 0.46117 2.34899
37 5KR7 6X9 0.008396 0.45716 2.34899
38 4XCP PLM 0.01485 0.45685 2.34899
39 4P25 FUC GAL NAG FUC 0.005046 0.45281 2.34899
40 4N14 WR7 0.008698 0.44358 2.34899
41 1TV5 N8E 0.02397 0.44161 2.34899
42 4ZVI 4S4 0.01542 0.42537 2.34899
43 4DMG SAM 0.03426 0.42027 2.34899
44 4GCZ FMN 0.02095 0.41879 2.34899
45 1TI7 NAP 0.0216 0.41257 2.34899
46 3TPV ADE 0.03007 0.41101 2.34899
47 3KAL ADP 0.008089 0.40778 2.34899
48 1XON PIL 0.01586 0.40419 2.34899
49 2VUT NAD 0.03328 0.40359 2.34899
50 3ZJX BOG 0.01792 0.44852 2.42215
51 3VKC FPQ 0.01859 0.41568 2.44755
52 5FKP 6UL 0.01699 0.4029 2.45614
53 4HN1 TYD 0.03771 0.42144 2.48756
54 5CJF 520 0.02465 0.42797 2.50896
55 1KSK URA 0.03904 0.42249 2.5641
56 5T7I LAT NAG GAL 0.001355 0.51354 2.58065
57 5TH5 MET 0.01815 0.44834 2.6616
58 2JIG PD2 0.01428 0.44876 2.67857
59 4ZS4 ATP 0.0001467 0.5245 2.68456
60 4RDL FUC GAL NDG FUC 0.0009006 0.5243 2.68456
61 5VZ0 ADP 0.001891 0.4783 2.68456
62 3X01 AMP 0.00568 0.476 2.68456
63 1I7L ATP 0.001195 0.46499 2.68456
64 3ORQ ADP 0.007853 0.43655 2.68456
65 2WKQ FMN 0.03909 0.40533 2.68456
66 2YOO K2B 0.04356 0.40298 2.68456
67 5W2I I3P 0.002869 0.44763 2.72374
68 5W2I ADP 0.002869 0.44763 2.72374
69 2AKO ADP 0.03702 0.41216 2.78884
70 1KQR MNA 0.04241 0.40414 2.7933
71 1OPB RET 0.007716 0.44017 2.98507
72 5MRH Q9Z 0.00199 0.49638 3.02013
73 5C1P ADP 0.002689 0.47927 3.02013
74 4W9N TCL 0.005902 0.47777 3.02013
75 5C3R AKG 0.001886 0.47417 3.02013
76 5C3R HMU 0.001886 0.47417 3.02013
77 2VPQ ANP 0.001907 0.45905 3.02013
78 1JS8 MAN MAN BMA 0.0475 0.44051 3.02013
79 3DNT ATP 0.004686 0.43789 3.02013
80 2Q09 DI6 0.02582 0.43435 3.02013
81 5JM8 ATP 0.008439 0.43197 3.02013
82 3AVR OGA 0.03623 0.4305 3.02013
83 4BGB ADP 0.01249 0.42987 3.02013
84 4UWH JXM 0.03066 0.41955 3.02013
85 4U98 ACP 0.03095 0.41619 3.02013
86 5C1P DAL DAL 0.02476 0.40239 3.02013
87 3WMX NAD 0.02029 0.40174 3.02013
88 2YCH ATP 0.03365 0.40092 3.02013
89 3TM0 ANP 0.00499 0.41851 3.04183
90 3TM0 B31 0.005988 0.41305 3.04183
91 2P3I MNA 0.0415 0.40687 3.10559
92 4FE2 ADP 0.04028 0.41647 3.13725
93 4EWN 0VR 0.02402 0.42188 3.16206
94 5H9P TD2 0.0003463 0.54514 3.16456
95 5L9B AKG 0.02222 0.43408 3.1746
96 4BQY FNT 0.0311 0.40758 3.1746
97 4JGP PYR 0.02804 0.43855 3.22581
98 2DDQ HRB 0.03524 0.42306 3.28639
99 3VOT ADP 0.001172 0.5036 3.3557
100 2W5P CL8 0.005484 0.4817 3.3557
101 4GYI ADP 0.003062 0.47627 3.3557
102 5GS9 ARG 0.01009 0.44485 3.3557
103 2OS2 OGA 0.02578 0.44022 3.3557
104 2Q8E OGA 0.02895 0.43716 3.3557
105 5FPE 3TR 0.01827 0.42799