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Receptor
PDB id Resolution Class Description Source Keywords
2B55 1.85 Å EC: 2.7.11.22 HUMAN CYCLIN DEPENDENT KINASE 2 (CDK2) COMPLEXED WITH INDENOPYRAXOLE DIN-101312 HOMO SAPIENS PROTEIN KINASE CELL CYCLE PHOSPHORYLATION CELL DIVISION MITOSIS INHIBITION TRANSFERASE
Ref.: SYNTHESIS AND EVALUATION OF INDENOPYRAZOLES AS CYCLIN-DEPENDENT KINASE INHIBITORS. 3. STRUCTURE ACTIVITY RELATIONSHIPS AT C3 J.MED.CHEM. V. 45 5233 2002
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
D31 A:299;
Valid;
none;
ic50 = 96 nM
421.535 C24 H31 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 (153)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 14 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 6GUH Kd = 26 nM FB8 C18 H21 N5 O2 S Cc1ncc(n1C....
63 1OIR ic50 = 0.032 uM HDY C23 H26 N6 O2 Cc1c(n2ccc....
64 1PXJ - CK2 C9 H10 N4 S Cc1c(sc(n1....
65 2VTO ic50 = 0.14 uM LZ8 C17 H13 F N4 O2 c1ccc(cc1)....
66 2BTR ic50 = 95 nM U73 C13 H15 N3 O S CC(C)C1=CN....
67 2VTA ic50 = 185 uM LZ1 C7 H6 N2 c1ccc2c(c1....
68 3EZR - EZR C26 H27 N7 O CN1CCN(CC1....
69 3ULI ic50 = 0.07 uM 1N3 C21 H25 Br N6 O2 COc1ccc(cc....
70 2DS1 ic50 = 6.4 nM 1CD C22 H21 N5 O3 C[C@@H]1C[....
71 5FP5 - 1Y6 C7 H5 F O2 c1cc(ccc1C....
72 2VTH ic50 = 120 uM LZ2 C10 H9 N O3 S c1cc2c(ccc....
73 1KE5 ic50 = 560 nM LS1 C16 H15 N3 O3 S CNS(=O)(=O....
74 3FZ1 - B98 C13 H15 N3 O2 S COc1ccc2c(....
75 1WCC ic50 = 350 uM CIG C4 H4 Cl N3 c1c(nc(cn1....
76 1PXO Ki = 2 nM CK7 C14 H12 N6 O2 S Cc1c(sc(n1....
77 1H00 ic50 = 38 uM FAP C21 H23 F2 N5 O2 CN(C)C[C@@....
78 2R3R - 6SC C18 H14 Br N5 c1ccc(cc1)....
79 1B39 Kd = 0.12 uM ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
80 3PXF Kd = 37 uM 2AN C16 H13 N O3 S c1ccc(cc1)....
81 3TI1 - B49 C22 H27 F N4 O2 CCN(CC)CCN....
82 2R3G ic50 = 800 nM SC9 C18 H14 F N5 c1ccc(c(c1....
83 2C69 ic50 = 26 uM CT8 C17 H14 Br N6 c1cc(cc(c1....
84 2VTM ic50 ~ 1 mM LZM C7 H4 N4 c1cnc2c(cn....
85 4ERW - STU C28 H26 N4 O3 C[C@@]12[C....
86 1E1V Ki = 12 uM CMG C12 H17 N5 O c1[nH]c2c(....
87 2VV9 ic50 = 0.017 uM IM9 C23 H29 N7 O2 Cc1ncc(n1C....
88 5IEV - R0N C18 H23 F3 N4 O3 S C[C@H]([C@....
89 4D1X - ESJ C11 H8 N2 O3 S2 c1cc2c(cc1....
90 5MHQ - 8QT C19 H27 N7 O CC[C@@H]([....
91 2BTS ic50 = 20 nM U32 C12 H15 N3 O2 S2 CC(C)c1cnc....
92 1URW ic50 < 0.003 uM I1P C21 H24 N8 O2 S CN(C)CCCNS....
93 5FP6 - MFZ C11 H7 Cl2 N O c1cc(c2c(c....
94 1CKP - PVB C20 H25 Cl N6 O3 CC(C)[C@H]....
95 1KE6 ic50 = 5.7 nM LS2 C17 H15 N5 O3 S2 CNS(=O)(=O....
96 2C6K ic50 = 0.73 uM DT2 C17 H21 N7 O2 S c1cc(ccc1N....
97 2R3Q - 5SC C19 H16 Br N5 O Cc1ccccc1c....
98 1OIT ic50 < 0.003 uM HDT C17 H14 N6 O2 S c1ccn2c(c1....
99 3NS9 ic50 = 0.003 uM NS9 C20 H27 N5 O3 CC(C)c1cnn....
100 1H01 ic50 = 22 uM FAL C21 H23 Cl2 N5 O2 CN(C)C[C@H....
101 2EXM - ZIP C10 H13 N5 CC(=CCNc1c....
102 4BGH ic50 = 4 nM 3I6 C13 H16 Br N5 O3 S C[C@H](CO)....
103 2R3F ic50 = 500 nM SC8 C18 H13 Cl2 N5 c1cc(c(c(c....
104 1GII - 1PU C17 H16 N4 O2 c1ccnc(c1)....
105 2R64 ic50 = 0.03 uM 740 C23 H27 N5 O3 S c1cc(ccc1C....
106 5A14 - LQ5 C24 H26 F3 N7 O2 CN1CCN(CC1....
107 2C6L ic50 = 0.27 uM DT4 C17 H22 N8 O2 S c1cc(ccc1N....
108 2W06 - FRV C18 H20 N6 O2 S Cc1ncc(n1C....
109 4EZ7 - STU C28 H26 N4 O3 C[C@@]12[C....
110 5D1J ic50 = 48 nM 56H C17 H24 N4 O2 S2 CC(C)(C)c1....
111 5IEY - 6AE C14 H19 N5 O3 S C[C@H]([C@....
112 2VTT ic50 = 0.044 uM LZD C16 H17 F2 N5 O2 c1cc(c(c(c....
113 2VU3 ic50 = 0.047 uM LZE C16 H17 Cl2 N5 O2 c1cc(c(c(c....
114 2B54 - D05 C20 H15 Cl3 N4 O3 CCc1c2c(n(....
115 1GZ8 - MBP C10 H13 N5 O2 CC(C)C(=O)....
116 3PY0 ic50 = 0.13 uM SU9 C13 H11 N3 O2 COc1ccc2c(....
117 2VTR ic50 = 1.5 uM LZB C10 H10 Cl N5 CC(C)Nc1cc....
118 1E1X Ki = 1.3 uM NW1 C11 H17 N5 O2 C1CCC(CC1)....
119 3UNJ ic50 = 11 uM 0BX C17 H14 N4 O2 c1ccc(cc1)....
120 2A0C - CK9 C19 H26 N6 O2 CC[C@H](CO....
121 3TIY - TIY C11 H8 O5 c1c2c(c(c(....
122 2R3I ic50 = 1000 nM SCF C18 H14 F N5 c1ccc(c(c1....
123 1VYZ ic50 = 290 nM N5B C13 H13 N3 O c1ccc(cc1)....
124 3WBL ic50 = 23 uM PDY C20 H26 N6 O CCOc1ccc(c....
125 4RJ3 ic50 = 93 nM 3QS C22 H28 N6 O COC1CCN(CC....
126 2VTN ic50 = 0.85 uM LZ7 C12 H11 F N4 O2 CC(=O)Nc1c....
127 1AQ1 - STU C28 H26 N4 O3 C[C@@]12[C....
128 2C6M ic50 = 0.35 uM DT5 C17 H20 N6 O3 S c1cc(ccc1N....
129 2R3L ic50 = 100 nM SCW C18 H14 Br N5 c1ccc(cc1)....
130 1H08 - BYP BWP n/a n/a
131 1B38 Kd = 0.254 uM ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
132 2B52 ic50 = 8 nM D42 C21 H23 N7 O2 S Cc1c(sc(n1....
133 1PXL - CK4 C16 H13 F3 N4 S Cc1c(sc(n1....
134 3S2P ic50 = 0.068 uM PMU C17 H22 N4 O3 CC(C)c1cc(....
135 2R3O ic50 = 600 nM 2SC C19 H17 N5 O c1ccc(cc1)....
136 3IGG ic50 = 95 nM EFQ C16 H19 N3 O3 COc1ccc(cc....
137 1R78 ic50 = 3 nM FMD C20 H20 F N3 O4 C[C@H]([C@....
138 2FVD Ki = 0.003 uM LIA C18 H21 F2 N5 O4 S COc1ccc(c(....
139 2VTL ic50 = 97 uM LZ5 C10 H9 N3 O c1ccc(cc1)....
140 1KE9 ic50 = 660 nM LS5 C16 H15 N5 O3 S c1ccc2c(c1....
141 1PYE ic50 = 0.32 uM PM1 C21 H13 F2 N3 O2 c1ccc(cc1)....
142 4EZ3 - 0S0 C11 H10 N4 O4 S c1cc(ccc1/....
143 1H07 ic50 = 3 uM MFP C24 H27 Br N6 O2 Cc1ccc(c(c....
144 2B53 ic50 = 0.6 uM D23 C19 H19 F3 N4 CC(C)(C)Nc....
145 6GUK Kd = 725 nM FC8 C19 H24 Cl N7 CCn1cnc2c1....
146 2DUV ic50 = 0.087 uM 371 C19 H17 N O7 S Cc1cc2c(c(....
147 4D1Z - WG8 C13 H10 N2 O3 S c1cc2ccc(n....
148 4ACM Ki = 210 nM 7YG C20 H23 N7 O3 S CN(C)CCNS(....
149 2C5Y ic50 = 0.25 uM MTW C19 H15 N7 O2 c1cc(cc(c1....
150 2R3K ic50 = 100 nM SCQ C18 H14 Br N5 c1ccc(cc1)....
151 2V0D - C53 C9 H7 N3 O S [H]/N=C1/N....
152 2W1H ic50 = 0.052 uM L0F C17 H13 N5 O c1ccc(cc1)....
153 1Y91 ic50 = 0.059 uM CT9 C23 H33 N7 O2 S CC(C)c1cnn....
70% Homology Family (156)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 12 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 6GUH Kd = 26 nM FB8 C18 H21 N5 O2 S Cc1ncc(n1C....
63 1OIR ic50 = 0.032 uM HDY C23 H26 N6 O2 Cc1c(n2ccc....
64 1PXJ - CK2 C9 H10 N4 S Cc1c(sc(n1....
65 2VTO ic50 = 0.14 uM LZ8 C17 H13 F N4 O2 c1ccc(cc1)....
66 2BTR ic50 = 95 nM U73 C13 H15 N3 O S CC(C)C1=CN....
67 2VTA ic50 = 185 uM LZ1 C7 H6 N2 c1ccc2c(c1....
68 3EZR - EZR C26 H27 N7 O CN1CCN(CC1....
69 3ULI ic50 = 0.07 uM 1N3 C21 H25 Br N6 O2 COc1ccc(cc....
70 2DS1 ic50 = 6.4 nM 1CD C22 H21 N5 O3 C[C@@H]1C[....
71 5FP5 - 1Y6 C7 H5 F O2 c1cc(ccc1C....
72 2VTH ic50 = 120 uM LZ2 C10 H9 N O3 S c1cc2c(ccc....
73 1KE5 ic50 = 560 nM LS1 C16 H15 N3 O3 S CNS(=O)(=O....
74 3FZ1 - B98 C13 H15 N3 O2 S COc1ccc2c(....
75 1WCC ic50 = 350 uM CIG C4 H4 Cl N3 c1c(nc(cn1....
76 1PXO Ki = 2 nM CK7 C14 H12 N6 O2 S Cc1c(sc(n1....
77 1H00 ic50 = 38 uM FAP C21 H23 F2 N5 O2 CN(C)C[C@@....
78 2R3R - 6SC C18 H14 Br N5 c1ccc(cc1)....
79 1B39 Kd = 0.12 uM ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
80 3PXF Kd = 37 uM 2AN C16 H13 N O3 S c1ccc(cc1)....
81 3TI1 - B49 C22 H27 F N4 O2 CCN(CC)CCN....
82 2R3G ic50 = 800 nM SC9 C18 H14 F N5 c1ccc(c(c1....
83 2C69 ic50 = 26 uM CT8 C17 H14 Br N6 c1cc(cc(c1....
84 2VTM ic50 ~ 1 mM LZM C7 H4 N4 c1cnc2c(cn....
85 4ERW - STU C28 H26 N4 O3 C[C@@]12[C....
86 1E1V Ki = 12 uM CMG C12 H17 N5 O c1[nH]c2c(....
87 2VV9 ic50 = 0.017 uM IM9 C23 H29 N7 O2 Cc1ncc(n1C....
88 5IEV - R0N C18 H23 F3 N4 O3 S C[C@H]([C@....
89 4D1X - ESJ C11 H8 N2 O3 S2 c1cc2c(cc1....
90 5MHQ - 8QT C19 H27 N7 O CC[C@@H]([....
91 2BTS ic50 = 20 nM U32 C12 H15 N3 O2 S2 CC(C)c1cnc....
92 1URW ic50 < 0.003 uM I1P C21 H24 N8 O2 S CN(C)CCCNS....
93 5FP6 - MFZ C11 H7 Cl2 N O c1cc(c2c(c....
94 1CKP - PVB C20 H25 Cl N6 O3 CC(C)[C@H]....
95 1KE6 ic50 = 5.7 nM LS2 C17 H15 N5 O3 S2 CNS(=O)(=O....
96 2C6K ic50 = 0.73 uM DT2 C17 H21 N7 O2 S c1cc(ccc1N....
97 2R3Q - 5SC C19 H16 Br N5 O Cc1ccccc1c....
98 1OIT ic50 < 0.003 uM HDT C17 H14 N6 O2 S c1ccn2c(c1....
99 3NS9 ic50 = 0.003 uM NS9 C20 H27 N5 O3 CC(C)c1cnn....
100 1H01 ic50 = 22 uM FAL C21 H23 Cl2 N5 O2 CN(C)C[C@H....
101 2EXM - ZIP C10 H13 N5 CC(=CCNc1c....
102 4BGH ic50 = 4 nM 3I6 C13 H16 Br N5 O3 S C[C@H](CO)....
103 2R3F ic50 = 500 nM SC8 C18 H13 Cl2 N5 c1cc(c(c(c....
104 1GII - 1PU C17 H16 N4 O2 c1ccnc(c1)....
105 2R64 ic50 = 0.03 uM 740 C23 H27 N5 O3 S c1cc(ccc1C....
106 5A14 - LQ5 C24 H26 F3 N7 O2 CN1CCN(CC1....
107 2C6L ic50 = 0.27 uM DT4 C17 H22 N8 O2 S c1cc(ccc1N....
108 2W06 - FRV C18 H20 N6 O2 S Cc1ncc(n1C....
109 4EZ7 - STU C28 H26 N4 O3 C[C@@]12[C....
110 5D1J ic50 = 48 nM 56H C17 H24 N4 O2 S2 CC(C)(C)c1....
111 5IEY - 6AE C14 H19 N5 O3 S C[C@H]([C@....
112 2VTT ic50 = 0.044 uM LZD C16 H17 F2 N5 O2 c1cc(c(c(c....
113 2VU3 ic50 = 0.047 uM LZE C16 H17 Cl2 N5 O2 c1cc(c(c(c....
114 2B54 - D05 C20 H15 Cl3 N4 O3 CCc1c2c(n(....
115 1GZ8 - MBP C10 H13 N5 O2 CC(C)C(=O)....
116 3PY0 ic50 = 0.13 uM SU9 C13 H11 N3 O2 COc1ccc2c(....
117 2VTR ic50 = 1.5 uM LZB C10 H10 Cl N5 CC(C)Nc1cc....
118 1E1X Ki = 1.3 uM NW1 C11 H17 N5 O2 C1CCC(CC1)....
119 3UNJ ic50 = 11 uM 0BX C17 H14 N4 O2 c1ccc(cc1)....
120 2A0C - CK9 C19 H26 N6 O2 CC[C@H](CO....
121 3TIY - TIY C11 H8 O5 c1c2c(c(c(....
122 2R3I ic50 = 1000 nM SCF C18 H14 F N5 c1ccc(c(c1....
123 1VYZ ic50 = 290 nM N5B C13 H13 N3 O c1ccc(cc1)....
124 3WBL ic50 = 23 uM PDY C20 H26 N6 O CCOc1ccc(c....
125 4RJ3 ic50 = 93 nM 3QS C22 H28 N6 O COC1CCN(CC....
126 2VTN ic50 = 0.85 uM LZ7 C12 H11 F N4 O2 CC(=O)Nc1c....
127 1AQ1 - STU C28 H26 N4 O3 C[C@@]12[C....
128 2C6M ic50 = 0.35 uM DT5 C17 H20 N6 O3 S c1cc(ccc1N....
129 2R3L ic50 = 100 nM SCW C18 H14 Br N5 c1ccc(cc1)....
130 1H08 - BYP BWP n/a n/a
131 1B38 Kd = 0.254 uM ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
132 2B52 ic50 = 8 nM D42 C21 H23 N7 O2 S Cc1c(sc(n1....
133 1PXL - CK4 C16 H13 F3 N4 S Cc1c(sc(n1....
134 3S2P ic50 = 0.068 uM PMU C17 H22 N4 O3 CC(C)c1cc(....
135 2R3O ic50 = 600 nM 2SC C19 H17 N5 O c1ccc(cc1)....
136 3IGG ic50 = 95 nM EFQ C16 H19 N3 O3 COc1ccc(cc....
137 1R78 ic50 = 3 nM FMD C20 H20 F N3 O4 C[C@H]([C@....
138 2FVD Ki = 0.003 uM LIA C18 H21 F2 N5 O4 S COc1ccc(c(....
139 2VTL ic50 = 97 uM LZ5 C10 H9 N3 O c1ccc(cc1)....
140 1KE9 ic50 = 660 nM LS5 C16 H15 N5 O3 S c1ccc2c(c1....
141 1PYE ic50 = 0.32 uM PM1 C21 H13 F2 N3 O2 c1ccc(cc1)....
142 4EZ3 - 0S0 C11 H10 N4 O4 S c1cc(ccc1/....
143 1H07 ic50 = 3 uM MFP C24 H27 Br N6 O2 Cc1ccc(c(c....
144 2B53 ic50 = 0.6 uM D23 C19 H19 F3 N4 CC(C)(C)Nc....
145 6GUK Kd = 725 nM FC8 C19 H24 Cl N7 CCn1cnc2c1....
146 2DUV ic50 = 0.087 uM 371 C19 H17 N O7 S Cc1cc2c(c(....
147 4D1Z - WG8 C13 H10 N2 O3 S c1cc2ccc(n....
148 4ACM Ki = 210 nM 7YG C20 H23 N7 O3 S CN(C)CCNS(....
149 2C5Y ic50 = 0.25 uM MTW C19 H15 N7 O2 c1cc(cc(c1....
150 2R3K ic50 = 100 nM SCQ C18 H14 Br N5 c1ccc(cc1)....
151 2V0D - C53 C9 H7 N3 O S [H]/N=C1/N....
152 2W1H ic50 = 0.052 uM L0F C17 H13 N5 O c1ccc(cc1)....
153 1Y91 ic50 = 0.059 uM CT9 C23 H33 N7 O2 S CC(C)c1cnn....
154 4AU8 ic50 = 551 nM Z3R C11 H8 N2 O2 S3 c1ccc2c(c1....
155 1V0P ic50 = 0.13 uM PVB C20 H25 Cl N6 O3 CC(C)[C@H]....
156 1V0O ic50 = 5.5 uM INR C16 H10 N2 O5 S c1ccc2c(c1....
50% Homology Family (199)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 60 families.
1 2YM8 ic50 = 0.013 uM YM8 C19 H19 Cl N6 O C[C@H](CN(....
2 5OPU ic50 = 0.1237 uM A3K C15 H12 N4 Cc1cccc(c1....
3 5OP4 ic50 = 0.4476 uM A0T C19 H21 F4 N5 O3 CCNc1c(cnc....
4 2CGW ic50 = 17.3 uM 3C3 C9 H15 N9 O2 CCCn1c(nc(....
5 3F9N ic50 = 1.3 uM 38M C29 H35 Cl N4 O2 S CCCC[C@@H]....
6 4JIK ic50 = 0.039 uM 1KO C18 H19 Cl N6 O c1cc(ccc1c....
7 4QYH ic50 = 0.0013 uM 3DX C22 H20 N6 CN1CCN(CC1....
8 2BRB Ki = 13.7 uM PFQ C20 H17 N3 O2 c1ccc(cc1)....
9 3PA3 ic50 = 1 nM C70 C18 H18 Cl N5 O S c1cc(ccc1c....
10 5OQ6 ic50 = 0.0828 uM 4K4 C31 H38 N8 O3 CN1CCN(CC1....
11 6FCF ic50 = 0.006 uM D58 C20 H22 N4 O S C[C@@H]1[C....
12 2YER ic50 = 0.02 uM TQ1 C15 H12 N4 O2 c1cc([nH]c....
13 2E9O ic50 = 20 nM A58 C25 H27 N3 O2 CC1CCC(CC1....
14 5OPB ic50 = 0.0577 uM A1N C21 H25 N5 O2 C[C@@H]1CN....
15 2WMQ - ZYQ C9 H11 N3 O2 S CC(=O)Nc1n....
16 2BRO ic50 = 1.4 uM DF2 C21 H20 N4 O2 c1ccc(cc1)....
17 2QHN ic50 = 980 nM 582 C13 H13 N3 O CCN1c2cccc....
18 4RVM ic50 = 1 nM 3X7 C23 H21 N5 c1cc(ccc1C....
19 5DLS ic50 = 4.4 nM 5CV C31 H34 N6 O3 CC(C)(CN(C....
20 3TKI ic50 = 0.05 nM S25 C20 H23 N7 O2 S c1cnc(cc1N....
21 2YM5 ic50 = 0.43 uM YM5 C18 H21 N5 O2 c1cc(cc(c1....
22 4HYH ic50 = 1 nM 1AM C22 H22 N6 O3 S COc1ccc2c(....
23 5OPV ic50 = 0.1203 uM A3H C19 H16 N6 Cc1cccc(c1....
24 5OOT ic50 = 0.0681 uM 4K4 C31 H38 N8 O3 CN1CCN(CC1....
25 1NVS Ki = 15 nM UCM C24 H15 N3 O3 c1ccc2c(c1....
26 2YDK ic50 = 0.007 uM YDK C17 H20 N4 O2 S c1ccc(cc1)....
27 3OT3 ic50 = 0.005 uM 22K C16 H20 Br N7 Cn1cc(cn1)....
28 2HXQ ic50 = 144 nM 373 C24 H26 N4 O c1ccc2c(c1....
29 2QHM ic50 = 660 nM 7CS C16 H19 N3 O2 CN1[C@H]2C....
30 2BRH ic50 = 22 uM DFW C20 H15 N3 O3 c1ccc(cc1)....
31 2R0U ic50 = 1 nM M54 C25 H22 N4 O2 c1cc(cc(c1....
32 1NVR Ki = 7.8 nM STU C28 H26 N4 O3 C[C@@]12[C....
33 3OT8 ic50 = 0.009 uM MI5 C19 H22 N8 S Cc1cc(sn1)....
34 2YM4 ic50 = 1.5 uM 4YM C21 H22 N6 O3 CCOC(=O)c1....
35 4HYI ic50 = 2 nM 1AO C21 H20 N6 O S c1ccc2c(c1....
36 4RVL ic50 = 41.7 nM 3XL C17 H10 N4 O c1ccc(c(c1....
37 5JQ5 Kd = 2341 nM I74 C22 H30 N6 O CC(C)c1cnn....
38 2C6O - 4SP C18 H22 N6 O3 S c1cc(ccc1N....
39 1V1K Ki = 35 uM 3FP C22 H23 F4 N5 O2 CN(C)C[C@H....
40 2VTJ ic50 = 1.9 uM LZ4 C10 H9 Cl N4 O2 S c1cc(ccc1N....
41 3EZV - EZV C25 H25 N7 CN1CCN(CC1....
42 3PXZ Kd = 37 uM 2AN C16 H13 N O3 S c1ccc(cc1)....
43 1W0X - OLO C15 H18 N6 O Cn1cnc2c1n....
44 2XMY Ki = 0.11 nM CDK C18 H21 N5 O4 S2 CC1=C(SC(=....
45 2UZO ic50 = 18 uM C62 C14 H10 N2 O5 S2 c1cc(ccc1c....
46 1KE7 ic50 = 8.9 nM LS3 C20 H15 N3 O4 S c1cc2c(cc1....
47 1DM2 - HMD C11 H10 Br N5 O2 C1CNC(=O)C....
48 1DI8 ic50 = 1 uM DTQ C16 H15 N3 O3 COc1cc2c(c....
49 5JQ8 - I73 C22 H30 N6 O CC(C)c1cnn....
50 1GIJ - 2PU C19 H22 N6 O2 c1cc2c(c(c....
51 2R3P ic50 = 900 nM 3SC C19 H12 Cl2 N6 S c1cc(c(c(c....
52 1KE8 ic50 = 1000 nM LS4 C18 H14 N4 O3 S2 c1ccc2c(c1....
53 2C6I ic50 = 11 uM DT1 C18 H22 N6 O3 S c1cc(ccc1N....
54 1PXP Ki ~ 0.22 uM CK8 C17 H19 N5 S Cc1c(sc(n1....
55 2UZN ic50 = 0.03 uM C96 C15 H13 N3 O4 S2 [H]/N=C/1N....
56 2B55 ic50 = 96 nM D31 C24 H31 N5 O2 c1cc-2c(c(....
57 5K4J - 6QB C21 H18 Cl F N6 O2 Cn1c(ccn1)....
58 3PJ8 - 404 C19 H26 N6 O CC[C@H](CO....
59 3LFQ - A28 C17 H15 F2 N3 O CCCC(=O)Nc....
60 2W05 ic50 = 0.001 uM FRT C20 H26 N6 O3 S Cc1ncc(n1C....
61 2XNB Ki = 149 nM Y8L C19 H22 N6 O S CC1=C(SC(=....
62 1HCK - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
63 5IEX - 6AF C17 H21 Br N4 O3 S C[C@H]([C@....
64 2R3H ic50 = 20000 nM SCE C13 H13 N5 Cc1cnc2n1c....
65 4O0X Ki = 0.068 uM 2OQ C19 H20 N6 O Cc1nc2ccc(....
66 4O0Y Ki = 0.06 uM 2OO C17 H19 N7 O CCNc1nc2cc....
67 5LI9 - ACP C11 H18 N5 O12 P3 c1nc(c2c(n....
68 3A8W - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
69 2F2U - M77 C14 H17 N3 O2 S c1cc2cnccc....
70 3OWL ic50 = 0.67 uM 19E C16 H11 Cl N2 O Cc1cnc(c2c....
71 5OYF - B4Q C25 H27 N3 CCc1ccccc1....
72 5H8G ic50 < 0.003 uM 5Y4 C23 H29 N9 O CC(=O)Nc1c....
73 5OS7 - A8Q C16 H19 Cl N CC(C)c1ccc....
74 5OTZ Kd = 6.5 uM AUT C15 H15 Cl2 N CCc1ccccc1....
75 5OUM - AVK C18 H18 Cl N3 c1ccc(cc1)....
76 5B0X ic50 = 0.02 uM HCK C18 H14 N2 O4 S COc1ccc(cc....
77 5MO8 Kd = 1.64 uM C98 C26 H26 Cl N3 O4 c1ccc(cc1)....
78 3R1N - 05B C22 H21 N5 O3 c1cc2c(cc1....
79 3BWJ ic50 = 2.6 uM ARX C28 H47 N15 O7 [H]/N=C(N)....
80 3AGL Ki = 16 nM A03 C37 H63 N17 O9 [H]/N=C(N)....
81 1RE8 Ki = 0.3 nM BD2 C27 H26 N2 O6 c1ccc(c(c1....
82 1SZM ic50 = 6.35 uM BI4 C27 H26 N4 O2 C[N@]1CCC[....
83 1REJ Ki = 5 nM B1L C20 H22 N2 O5 c1cc(ccc1C....
84 2Z7Q - ACP C11 H18 N5 O12 P3 c1nc(c2c(n....
85 1MQ4 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
86 5EW9 Ki < 0.01 nM 5VC C22 H21 Cl F N3 O3 S c1cc(nc(c1....
87 5ORY ic50 = 407 uM AY4 C9 H6 F2 N2 O c1c[nH]nc1....
88 4CEG - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
89 5ORV Kd = 1297 uM A65 C6 H9 N O S3 CSc1c(c(sn....
90 5OS6 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
91 3DJ6 - AK6 C25 H24 N4 O3 S COc1ccc(cc....
92 5OSF - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
93 2WQE - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
94 6CPF - ACP C11 H18 N5 O12 P3 c1nc(c2c(n....
95 3FDN ic50 = 0.033 uM MMH C21 H22 N6 O3 Cc1c(c([nH....
96 3KXH - K66 C11 H9 Br4 N3 O2 CN(C)c1nc2....
97 4DGM ic50 = 1.2 uM AGI C15 H10 O5 c1cc(ccc1C....
98 3PVG - K68 C9 H4 Br4 N2 O2 c1nc2c(n1C....
99 1ZOG Ki = 0.07 uM K37 C8 H4 Br4 N2 S CSc1[nH]c2....
100 2PVJ Ki = 0.005 uM P44 C19 H21 N7 c1ccc(cc1)....
101 1P4F - DRG C12 H11 N3 c1ccc-2c(c....
102 4TXC Kd = 0.24 uM 38G C24 H27 N5 O3 CN(C)CCN[C....
103 2YAK ic50 = 2 nM OSV C27 H31 F N4 O3 Ru S4 CC(C)Oc1cc....
104 5AUY ic50 = 1.6 uM MRI C15 H10 O7 c1cc(c(cc1....
105 2HY0 ic50 = 0.65 nM 306 C26 H25 N5 O c1cc2c(cc1....
106 5LVO - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
107 4XX9 - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
108 2XCK ic50 = 713 nM MH4 C29 H33 N9 O Cc1cc(ccn1....
109 3QD4 ic50 = 0.00000001 M 3Q6 C22 H30 N8 O2 C[C@@H]1C[....
110 3RCJ ic50 = 0.8 uM 3RC C16 H13 N5 c1ccc(cc1)....
111 2PE0 - 39Z C14 H12 N2 O2 CC(c1ccc[n....
112 4CT2 - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
113 5ACK - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
114 3HRC - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
115 5LVM - ADE C5 H5 N5 c1[nH]c2c(....
116 5MRD ic50 = 36.4 uM S26 C18 H13 Cl N2 O4 S2 CCOC(=O)C1....
117 3ION ic50 = 8 nM 8H1 C28 H27 N5 O3 COc1cc2c3c....
118 1UU7 ic50 = 14 uM BI2 C27 H26 N4 O2 C[N@@]1CCC....
119 3HRF Kd = 10.3 uM P47 C17 H15 Cl O2 c1ccc(cc1)....
120 3QCS ic50 = 0.00000001 M 3Q1 C15 H17 N7 O c1cc2c(cc1....
121 1H1W - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
122 4AW1 - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
123 2PE2 - 464 C28 H30 N6 O3 c1cc(cc(c1....
124 3H9O ic50 = 70 nM 9BD C19 H19 N5 O3 COCCOc1cc2....
125 3QD3 ic50 = 0.00000001 M 3Q5 C22 H30 N8 O2 C[C@H]1CC[....
126 1OKY ic50 = 6.5 nM STU C28 H26 N4 O3 C[C@@]12[C....
127 3IOP ic50 = 17 nM 8I1 C28 H27 N5 O3 COc1cc2c3c....
128 2PE1 ic50 = 6 nM 517 C15 H14 N4 O2 CC(c1ccc[n....
129 3RWP Ki = 0.6 nM ABQ C24 H24 F N7 O2 CC(C)n1cc(....
130 3NAX - MP7 C28 H22 F2 N4 O4 c1ccc(cc1)....
131 3QCQ ic50 = 0.00000001 M 3Q0 C13 H15 N7 CCNc1cc(nc....
132 4A06 - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
133 2R5T - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
134 2JDO ic50 = 0.23 uM I5S C20 H22 Cl N3 O3 S c1cc2cnccc....
135 1O6K - GLY ARG PRO ARG THR THR SER PHE ALA GLU n/a n/a
136 3E88 Ki = 2 nM G96 C24 H27 N7 O3 CCn1c2cc(n....
137 2UW9 - GVP C20 H20 Cl N3 c1cc(ccc1c....
138 2JDR ic50 = 0.5 nM L20 C24 H23 N5 O Cc1c2cc(cc....
139 3D0E ic50 = 13 nM G93 C21 H27 N7 O3 CCn1c2c(cn....
140 4QMX ic50 = 11 uM H8H C27 H32 Cl N5 O5 CN1CCN(CC1....
141 4QMT ic50 = 0.01 uM H1N C29 H32 N4 O3 S CCS(=O)(=O....
142 4QMM ic50 = 0.46 uM 35R C19 H23 N7 O2 c1cc2c(cc1....
143 4QMU ic50 = 1.3 uM SKE C15 H12 F2 N6 O3 S c1cc(c(c(c....
144 4W8E - 3JB C20 H17 N7 O2 Cc1nc(no1)....
145 4QMZ ic50 = 0.21 uM B49 C22 H27 F N4 O2 CCN(CC)CCN....
146 3UBD Kd = 2.9 uM SL0 C25 H24 O12 CC1C(C(C(C....
147 4GUE Kd = 5.8 uM QCT C21 H20 O11 C[C@H]1[C@....
148 3G51 - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
149 4NUS ic50 = 0.005 uM 2NK C22 H21 F2 N3 O CN1CCN(CC1....
150 4NW6 ic50 = 0.004 uM 2NS C23 H20 N4 O4 COc1cc(cc(....
151 4NW5 ic50 = 0.02 uM 2NR C23 H21 F N2 O5 COc1cccc(c....
152 1U5R - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
153 2W7X ic50 = 138 nM D1A C18 H17 N7 O3 [H]/N=C(N)....
154 4A9U - A9U C27 H28 N4 O2 c1ccc(cc1)....
155 2YCF ic50 = 0.7 nM YCF C19 H24 N10 O3 [H]/N=C(N/....
156 4BDI ic50 = 227.7 uM HAU C14 H19 N3 O2 Cc1ccc(nc1....
157 2YCR ic50 = 69.6 nM HCW C23 H28 N10 O C/C(=NNC1=....
158 2WTJ ic50 = 0.7 uM WTJ C16 H20 N4 O3 S CN(C)CCNC(....
159 4BDB ic50 = 85.6 uM ODO C8 H9 N O3 C/C(=NO)/c....
160 2YIT ic50 = 0.29 nM YIT C21 H24 N6 O2 CCC/C(=NNC....
161 2W0J ic50 = 240 nM ZAT C19 H24 N10 O [H]/N=C(N)....
162 6CCY ic50 = 0.003 uM EX4 C29 H33 F4 N7 O C[C@@H]1CC....
163 3QKK - SMH C28 H38 N2 O7 S CCOCCN(C[C....
164 4EKL ic50 = 5 nM 0RF C24 H32 Cl N5 O2 C[C@@H]1C[....
165 3CQW ic50 = 42 nM CQW C12 H11 Cl N6 c1c(c2c([n....
166 4GV1 ic50 = 3 nM 0XZ C21 H25 Cl N6 O2 c1cc(ccc1[....
167 3MVH ic50 = 0.5 nM WFE C20 H22 F2 N6 O CCc1c[nH]c....
168 3MV5 ic50 = 180 nM XFE C11 H15 N5 Cc1c[nH]c2....
169 3QKL - SMR C29 H40 N4 O5 S CCOCC[N@@]....
170 5DH3 ic50 = 38.1 nM 5BS C17 H16 N6 O3 S2 CN1c2ccsc2....
171 5OTF - AQ5 C20 H24 N6 c1cnc2c(c1....
172 3TKU ic50 = 1.92 uM M77 C14 H17 N3 O2 S c1cc2cnccc....
173 3V8S ic50 = 0.65 uM 0HD C16 H16 N4 O c1ccc(cc1)....
174 4OTH ic50 = 9 nM DRN C25 H23 N5 O2 S [H]/N=C(/N....
175 5OOI - 9YE C23 H25 N O3 CC(C)n1c2c....
176 6CQF ic50 = 0.0045 uM F97 C21 H26 F2 N8 CC(C)n1c2c....
177 3A62 - STU C28 H26 N4 O3 C[C@@]12[C....
178 3WF9 ic50 = 567 nM FS7 C24 H25 N3 O5 S C[C@H]1CCc....
179 3WF8 ic50 = 232 nM F76 C23 H23 N3 O5 S c1ccc2c(c1....
180 4L3L - 5FI C19 H21 F3 N6 CCc1cncnc1....
181 3WE4 ic50 = 15 nM 5FI C19 H21 F3 N6 CCc1cncnc1....
182 3WF5 ic50 = 81 nM FZ8 C17 H17 N7 c1ccc2c(c1....
183 3FY0 ic50 = 1090 nM DW1 C23 H13 N3 O4 Ru C1=CC(C=C1....
184 4EQU - G6I C30 H24 F3 N7 O2 Cc1ccc(cc1....
185 4OBQ ic50 = 0.065 uM 2QT C20 H20 F N5 O c1cc2c(cc1....
186 4U43 Kd = 48 uM 3D8 C11 H9 N5 c1cc(cnc1)....
187 4OBP ic50 = 0.017 uM 2QU C12 H8 F N5 c1cc(nc2c1....
188 6C0T ic50 = 43 nM EE4 C30 H30 F N5 O5 CCCOc1ccc(....
189 6BXI - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
190 3DV3 - MEK C18 H18 F3 I N2 O5 c1cc(c(cc1....
191 3EQD - AGS C10 H16 N5 O12 P3 S c1nc(c2c(n....
192 5F9E ic50 = 0.46 nM 5VS C23 H21 N5 O2 CC1(NC(=O)....
193 1XJD Ki = 0.33 nM STU C28 H26 N4 O3 C[C@@]12[C....
194 5DBX - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
195 3TXO ic50 = 9 nM 07U C17 H19 N5 CC(C)(CNc1....
196 4USF - 6UI C19 H15 N3 O COc1ccc2cc....
197 2J51 - DKI C15 H13 F2 N7 O2 S2 c1cc(c(c(c....
198 1V0P ic50 = 0.13 uM PVB C20 H25 Cl N6 O3 CC(C)[C@H]....
199 1V0O ic50 = 5.5 uM INR C16 H10 N2 O5 S c1ccc2c(c1....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: D31; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 D31 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2XMY; Ligand: CDK; Similar sites found with APoc: 823
This union binding pocket(no: 1) in the query (biounit: 2xmy.bio1) has 62 residues
No: Leader PDB Ligand Sequence Similarity
1 3ZW2 NAG GAL FUC None
2 5X3R 7Y3 None
3 3ZW0 FUC None
4 3IWD M2T None
5 3ZW2 GLA NAG GAL FUC None
6 1P0Z FLC None
7 3N0Y APC None
8 1M6P M6P None
9 6CZI 38E None
10 1QAW TRP None
11 2Z77 HE7 None
12 1B55 4IP None
13 3GWN FAD None
14 1L6O SER LEU LYS LEU MET THR THR VAL None
15 5IXH OTP None
16 5I35 ANP 1.34228
17 3W54 RNB 1.34228
18 5GM9 CBI 1.40845
19 3PDT ADP 1.45455
20 1ZGS XMM 1.67785
21 5KJW 53C 1.67785
22 5Y72 DST 1.67785
23 2AQX ATP 1.7301
24 4GGZ BTN 1.73913
25 1Y60 H4M 1.77515
26 4CSD MFU 1.83824
27 2AGC MYR 1.85185
28 3KMZ EQO 1.8797
29 5FU3 BGC BGC BGC 1.88679
30 1M3U KPL 1.89394
31 3BF1 ADP 2.00803
32 5ZCT ANP 2.01342
33 3TY5 ATP 2.01342
34 1M0W ANP 2.01342
35 1OFL NGK GCD 2.01342
36 6GW4 CHO 2.01342
37 4UDK BMA 2.01342
38 1ODM ASV 2.01342
39 3KV4 OGA 2.01342
40 4Q9N 0WE 2.01342
41 5MBC FMN 2.01342
42 5Z5I XYP 2.01342
43 4B7H NDP 2.01342
44 4NES UD1 2.01342
45 5G09 6DF 2.01342
46 2WA4 069 2.01342
47 1DMY AZM 2.01613
48 4ZGP ADP 2.04778
49 1TMX BEZ 2.04778
50 4D06 NAR 2.12014
51 5TZO 7V7 2.12766
52 5UMY TNN 2.14286
53 3W21 AKG 2.1978
54 1IS3 LAT 2.22222
55 1KQW RTL 2.23881
56 4DE3 DN8 2.28137
57 1UYY BGC BGC 2.29008
58 3P7N FMN 2.32558
59 6FE1 V14 2.33463
60 5GZ9 ANP 2.34899
61 3AKK ADP 2.34899
62 2IF8 ADP 2.34899
63 2YW2 ATP 2.34899
64 4P25 FUC GAL NAG FUC 2.34899
65 4N14 WR7 2.34899
66 1TV5 N8E 2.34899
67 4XCP PLM 2.34899
68 2EXK XYS XYS 2.34899
69 4ZVI 4S4 2.34899
70 4E90 7RG 2.34899
71 5IM3 DTP 2.34899
72 4DMG SAM 2.34899
73 4GCZ FMN 2.34899
74 1TI7 NAP 2.34899
75 3TPV ADE 2.34899
76 3KAL ADP 2.34899
77 2VUT NAD 2.34899
78 4BJ8 BTN 2.38095
79 3ZJX BOG 2.42215
80 3VKC FPQ 2.44755
81 5FKP 6UL 2.45614
82 5CJF 520 2.50896
83 2IUW AKG 2.52101
84 1NBU PH2 2.52101
85 5T7I LAT NAG GAL 2.58065
86 5TH5 MET 2.6616
87 2JIG PD2 2.67857
88 4ZS4 ATP 2.68456
89 4RDL FUC GAL NDG FUC 2.68456
90 1I7L ATP 2.68456
91 5VZ0 ADP 2.68456
92 3X01 AMP 2.68456
93 1F52 ADP 2.68456
94 3ORQ ADP 2.68456
95 5G48 1FL 2.68456
96 4MZU TYD 2.68456
97 3OV6 MK0 2.68456
98 2WKQ FMN 2.68456
99 3FQ8 PMP 2.68456
100 2YOO K2B 2.68456
101 3C1O NAP 2.68456
102 3MG9 GHP 3MY 3FG GHP GHP OMY 3FG 2.72109
103 1EB1 ASP TYR GLU PRO ILE PRO GLU GLU ALA PHE 2.72374
104 1MJJ HAL 2.73973
105 5UR6 8KM 2.76243
106 2AKO ADP 2.78884
107 1KQR MNA 2.7933
108 2BCG GER 2.91262
109 6E8I PTR 2.95858
110 1OPB RET 2.98507
111 3PN1 IVH 3.02013
112 5MRH Q9Z 3.02013
113 5C1P ADP 3.02013
114 4W9N TCL 3.02013
115 5C3R HMU 3.02013
116 5C3R AKG 3.02013
117 2VPQ ANP 3.02013
118 1JS8 MAN MAN BMA 3.02013
119 3DNT ATP 3.02013
120 2Q09 DI6 3.02013
121 3AVR OGA 3.02013
122 3B99 U51 3.02013
123 4BGB ADP 3.02013
124 6E1Q CFA 3.02013
125 5OLK DTP 3.02013
126 6F6D AKG 3.02013
127 5JM8 ATP 3.02013
128 4UWH JXM 3.02013
129 3NC9 TR3 3.02013
130 5C1P DAL DAL 3.02013
131 3WMX NAD 3.02013
132 2YCH ATP 3.02013
133 3TM0 ANP 3.04183
134 2P3I MNA 3.10559
135 4FE2 AIR 3.13725
136 4FE2 ADP 3.13725
137 4EWN 0VR 3.16206
138 5H9P TD2 3.16456
139 6AYU MLI 3.17003
140 5L9B AKG 3.1746
141 5OX6 A1Z 3.1746
142 1EWJ BLM 3.1746
143 1FX8 BOG 3.20285
144 4JGP PYR 3.22581
145 2WLG SOP 3.25581
146 1QIN GIP 3.27869
147 2DDQ HRB 3.28639
148 3VOT ADP 3.3557
149 2W5P CL8 3.3557
150 5GS9 ARG 3.3557
151 2OS2 OGA 3.3557
152 2Q8E OGA 3.3557
153 5WXU FLC 3.3557
154 5FPE 3TR 3.3557
155 1OBD AMP 3.3557
156 1OBD ATP 3.3557
157 1G51 AMP 3.3557
158 5COU ATP 3.3557
159 3FW9 SLX 3.3557
160 2I6A 5I5 3.3557
161 1YKD CMP 3.3557
162 1TKK ALA GLU 3.3557
163 3WG3 A2G GAL NAG FUC 3.37079
164 2GQS C2R 3.37553
165 2GQS ADP 3.37553
166 2GQR ADP 3.37553
167 2OQ2 A3P 3.44828
168 5I0U DCY 3.5
169 4REF 3N0 3.51562
170 3L0E G58 3.55731
171 1IA9 ANP 3.57143
172 1Y7P RIP 3.58744
173 4WJT NAG 3.59281
174 4OCT AKG 3.6036
175 3NJQ NJQ 3.62694
176 1CKN GTP 3.69128
177 1CKM GTP 3.69128
178 5U7W ADE 3.69128
179 6GVZ CHO 3.69128
180 2VFT SOR 3.69128
181 2YRX AMP 3.69128
182 5B25 4QJ 3.69128
183 6GNO XDI 3.7037
184 2ZMF CMP 3.7037
185 1WW5 SGA BGC 3.75
186 3SAO NKN 3.75
187 3ZXE PGZ 3.7594
188 2D6M LBT 3.77358
189 5FUI APY 3.78788
190 5JBX COA 3.83142
191 1QK3 5GP 3.86266
192 3A6T 8OG 3.87597
193 4YLZ LAT NAG GAL 3.92157
194 4CNG SAH 3.92157
195 3TYZ PAB 3.92857
196 3TYZ XHP 3.92857
197 2ET1 GLV 3.9801
198 4C5N ACP 3.98551
199 4NPL AKG 4
200 2JBH 5GP 4
201 3TDV GDP 4.02685
202 3UDZ ADP 4.02685
203 2IO8 ADP 4.02685
204 6FL8 ADP 4.02685
205 6FL8 TIY 4.02685
206 1KJ8 GAR 4.02685
207 6C1S EFV 4.02685
208 3G1Z AMP 4.02685
209 1EHI ADP 4.02685
210 1ZHX HC3 4.02685
211 1UNB AKG 4.02685
212 1UNB PN1 4.02685
213 1ZB6 GST 4.02685
214 5CX6 CDP 4.02685
215 1ZB6 DIN 4.02685
216 4XDA RIB 4.02685
217 5BU2 ADP 4.02685
218 3MF2 AMP 4.02685
219 4O4F ATP 4.03226
220 1AUA BOG 4.05405
221 1A8R GTP 4.0724
222 4ZSI 4R1 4.09357
223 1Q23 FUA 4.10959
224 2BKK ADP 4.14201
225 1I7E IBS 4.15094
226 4PEG 5GP 4.16667
227 3QDW A2G 4.1958
228 5EPO TUD 4.19847
229 1P4A PCP 4.21053
230 5GLT BGC GAL NAG GAL 4.22535
231 4Z2S NDG 4.22535
232 4Z2S NAG 4.22535
233 4MUV PCG 4.22535
234 1UMZ BGC BGC XYS BGC XYS GAL 4.31655
235 4MLO PAM 4.34783
236 5N8V KZZ 4.34783
237 3VSV XYS 4.36242
238 5FXD H7Y 4.36242
239 5O9W AKG 4.36242
240 4ZCW 4NG 4.36242
241 3V4S ATP 4.36242
242 2HZY DHJ 4.36242
243 2GVJ DGB 4.36242
244 3VSV XYP 4.36242
245 1JQI CAA 4.36242
246 4M1U A2G MBG 4.3771
247 5C5T AKG 4.38596
248 1MID LAP 4.3956
249 1GXU 2HP 4.3956
250 5FPX GLY SER SER HIS HIS HIS HIS HIS 4.42478
251 6F7X MFU 4.44444
252 1YYE 196 4.47761
253 5KWY C3S 4.51128
254 5WRE 7TL 4.51613
255 1VHZ APR 4.54545
256 5BVB DOG 4.54545
257 4H07 IPH 4.54545
258 5J75 6GQ 4.54545
259 3IS2 FAD 4.54545
260 3RGA LSB 4.59364
261 3B1M KRC 4.59364
262 4H6B 10Y 4.61538
263 4H6B 10X 4.61538
264 2HKA C3S 4.61538
265 4V1F BQ1 4.65116
266 5Y02 HBX 4.6729
267 5Y02 MXN 4.6729
268 1U0A BGC BGC BGC BGC 4.6729
269 4OUC 5ID 4.69799
270 6G34 5ID 4.69799
271 3I0O ADP 4.69799
272 5AE9 OKO 4.69799
273 4OCJ NDG 4.69799
274 6EZ6 C5Z 4.69799
275 1TFZ 869 4.69799
276 5OSW DIU 4.69799
277 1JNQ EGT 4.69799
278 2OJW ADP 4.69799
279 5H2D ERG 4.69799
280 5G57 6M5 4.69799
281 2PNC CLU 4.69799
282 2J62 GSZ 4.69799
283 5LY3 ADP 4.69799
284 4JBI NDP 4.69799
285 5F2T PLM 4.69799
286 4EHQ GBL 4.72973
287 4LRJ ANP 4.73373
288 5K2M ADP 4.7619
289 3KYF 5GP 5GP 4.7619
290 3W9R A8S 4.7619
291 5TWO 7MV 4.77941
292 2QUN FUD 4.82759
293 5OO5 UUA 4.83871
294 5BU3 4W9 4.8913
295 1Y2W NAG 4.92958
296 1H9G COA MYR 4.93827
297 1U3R 338 4.97925
298 4XCB AKG 4.98084
299 4XCB HY0 4.98084
300 3G58 988 4.98688
301 5MW8 ATP 5.03356
302 2PYW ADP 5.03356
303 5OES ADP 5.03356
304 4OCV ANP 5.03356
305 5LUN OGA 5.03356
306 5YJS SAL 5.03356
307 3SHZ 5CO 5.03356
308 3BWN PMP 5.03356
309 4HY1 19X 5.03356
310 2IRY DGT 5.03356
311 1VA6 ADP 5.03356
312 6EOF ADP 5.03356
313 3OKP GDD 5.03356
314 1VA6 P2S 5.03356
315 4G2R H1L 5.03356
316 5LUN ARG 5.03356
317 1M2Z BOG 5.05837
318 4J8T DOG 5.10949
319 4O9S 2RY 5.11628
320 6D61 4AA 5.12821
321 2BHW NEX 5.17241
322 5XEG AKG 5.19481
323 4Y24 TD2 5.19481
324 2XG5 EC2 5.20231
325 2XG5 EC5 5.20231
326 1MH5 HAL 5.21739
327 2P7Q GG6 5.26316
328 4QYN RTL 5.26316
329 3LDQ 3P1 5.26316
330 6CAY ERG 5.32544
331 6BU0 IHP 5.34351
332 5DZT AMP 5.36913
333 3HAV ATP 5.36913
334 3WQT ANP 5.36913
335 6CDO ALA VAL GLY ILE GLY ALA VAL PHE 5.36913
336 2V58 LZJ 5.36913
337 4DW4 U5P 5.38922
338 4ZU4 4TG 5.40541
339 2ZL7 FUC GAL NGA 5.42373
340 5Y4R C2E 5.44218
341 4WUJ FMN 5.44218
342 5I8F ML1 5.45455
343 1S17 GNR 5.55556
344 1DKF BMS 5.5794
345 4IPH 1FJ 5.69106
346 1GSA ADP 5.7047
347 1NKI PPF 5.7047
348 1VRP ADP 5.7047
349 3TDC 0EU 5.7047
350 1U6R ADP 5.7047
351 1GP6 DH2 5.7047
352 1GP6 SIN 5.7047
353 1GP6 QUE 5.7047
354 1VRP IOM 5.7047
355 1U6R IOM 5.7047
356 5DXI TRE 5.7047
357 2QXL ATP 5.7047
358 4R38 RBF 5.71429
359 3ACL 3F1 5.74324
360 1QY1 PRZ 5.74713
361 2HFN FMN 5.88235
362 2JL1 NAP 5.92335
363 3OYW TDG 5.97015
364 1SLT NDG GAL 5.97015
365 1W6P NDG GAL 5.97015
366 1W6O LAT 5.97015
367 1GZW GAL BGC 5.97015
368 5XLY C2E 6.01504
369 5HPY GDP 6.03448
370 3TII ANP 6.04027
371 2IZ1 ATR 6.04027
372 5DXT 5H5 6.04027
373 1SQI 869 6.04027
374 1GNI OLA 6.04027
375 5C9J DAO 6.06061
376 5C9J STE 6.06061
377 2PR5 FMN 6.06061
378 4XYM A12 6.08696
379 4EES FMN 6.08696
380 4U0W 16G 6.09756
381 4ONT SIA GAL BGC 6.20155
382 1WBI BTN 6.20155
383 5DKK FMN 6.2069
384 3T50 FMN 6.25
385 1YUC EPH 6.27451
386 3IX9 MTX 6.31579
387 2PX8 MGT 6.3197
388 4G86 BNT 6.33803
389 3JZB 4HY 6.36704
390 5HV7 RBL 6.37584
391 4XZ3 ACP 6.37584
392 1PK8 ATP 6.37584
393 1E4E ADP 6.37584
394 5Y77 KYN 6.37584
395 5FI4 5XV 6.37584
396 6CB2 OLC 6.48464
397 5ODY 9SK 6.52174
398 3WCS MAN NAG GAL 6.69291
399 5TDF ADP 6.71141
400 4RF7 ARG 6.71141
401 4QCK ASD 6.71141
402 3ETH ATP 6.71141
403 2IW3 ADP 6.71141
404 6ASY ATP 6.71141
405 3VPD ANP 6.76157
406 3VPD CIT 6.76157
407 2RDE C2E 6.77291
408 4NSQ COA 6.84211
409 1GQG DCD 6.85714
410 4RFR RHN 6.89655
411 2TPI ILE VAL 6.89655
412 3RET PYR 6.93069
413 1DZK PRZ 7.00637
414 1MFI FHC 7.01754
415 3FAL LO2 7.02479
416 5DMZ ADP 7.04698
417 4AZW ATP 7.04698
418 1T36 ADP 7.04698
419 3VYW SAM 7.04698
420 1EC9 XYH 7.04698
421 3T1A 5MA 7.04698
422 1URX AAL GAL AAL GAL AAL GAL AAL 7.0922
423 3WV6 GAL BGC 7.09459
424 3WV6 GAL GLC 7.09459
425 2QL9 CIT 7.2165
426 4ELG 52J 7.22892
427 2II3 CAO 7.25191
428 4QC6 KAN 7.26257
429 4YGF AZM 7.26496
430 5VLQ ANP 7.38255
431 3WVR AMP 7.38255
432 4QDF 30Q 7.38255
433 5E70 RCD 7.38255
434 5XQL C2E 7.38255
435 2J5V PCA 7.38255
436 2A8Y MTA 7.40741
437 2ZHL NAG GAL GAL NAG 7.43243
438 1IIU RTL 7.47126
439 6FOF LAT 7.65306
440 2Z6D FMN 7.69231
441 5LX9 OLB 7.71812
442 6F5W KG1 7.71812
443 3HQP FDP 7.71812
444 5ULJ 0WD 7.71812
445 3B00 16A 7.72059
446 2Z6C FMN 7.75194
447 1J3R 6PG 7.89474
448 5FQ0 FLC 7.89474
449 2BWA GLC BGC 7.92952
450 1ULE GLA GAL NAG 8
451 4BCS BTN 8
452 1N5S ADL 8.03571
453 6AYI C3G 8.0402
454 1SDW IYT 8.05369
455 3GL0 HXX 8.05369
456 5EJL C2E 8.06452
457 3QP8 HL0 8.15217
458 2PFC PLM 8.19672
459 6GBV FMN 8.21918
460 5BWD FUM 8.33333
461 4O1P ANP 8.38926
462 4D52 GXL 8.38926
463 3G3N TC8 8.38926
464 3W0O HY0 8.38926
465 3W0O ADP 8.38926
466 4D4U FUC NDG GAL FUC 8.38926
467 3JRX S1A 8.38926
468 3STD MQ0 8.48485
469 6ACS CIT 8.52713
470 3MPB FRU 8.53659
471 1QFT HSM 8.57143
472