Receptor
PDB id Resolution Class Description Source Keywords
1b38 2 Å EC: 2.7.11.22 HUMAN CYCLIN-DEPENDENT KINASE 2 HOMO SAPIENS PROTEIN KINASE TRANSFERASE SERINE/THREONINE PROTEIN KINASE ATP-BINDING CELL CYCLE CELL DIVISION MITOSIS PHOSPHORYLATION
Ref.: EFFECTS OF PHOSPHORYLATION OF THREONINE 160 ON CYCLIN-DEPENDENT KINASE 2 STRUCTURE AND ACTIVITY. J.BIOL.CHEM. V. 274 8746 1999
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ATP A:381;
Valid;
none;
Kd = 0.254 uM
507.181 C10 H16 N5 O13 P3 c1nc(...
MG A:382;
Part of Protein;
none;
submit data
24.305 Mg [Mg+2...
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 (138)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 11 families.
1 3PXF Kd = 37 uM 2AN C16 H13 N O3 S c1ccc(cc1)....
2 3TI1 - B49 C22 H27 F N4 O2 CCN(CC)CCN....
3 2R3G ic50 = 800 nM SC9 C18 H14 F N5 c1ccc(c(c1....
4 3PXQ Kd = 37 uM 2AN C16 H13 N O3 S c1ccc(cc1)....
5 2R3N ic50 = 70 nM SCZ C21 H19 N5 c1ccc(cc1)....
6 2C69 ic50 = 26 uM CT8 C17 H14 Br N6 c1cc(cc(c1....
7 2VTM ic50 ~ 1 mM LZM C7 H4 N4 c1cnc2c(cn....
8 1H0V - UN4 C10 H12 N6 O2 c1[nH]c2c(....
9 4ERW - STU C28 H26 N4 O3 C[C@@]12[C....
10 4NJ3 Ki = 0.14 uM 2KD C27 H21 Cl N2 O6 COC(=O)[C@....
11 1JSV - U55 C10 H11 N5 O2 S c1cc(ccc1N....
12 1E1V Ki = 12 uM CMG C12 H17 N5 O c1[nH]c2c(....
13 1OIQ ic50 = 2.9 uM HDU C14 H13 N5 O Cc1c(n2ccc....
14 2VV9 ic50 = 0.017 uM IM9 C23 H29 N7 O2 Cc1ncc(n1C....
15 2W17 ic50 = 0.002 uM I19 C24 H30 F N7 O Cc1ncc(n1C....
16 2VTP ic50 = 0.003 uM LZ9 C17 H11 F3 N4 O2 c1cc(c(c(c....
17 1JVP ic50 = 1.6 uM LIG C15 H11 N3 c1ccc-2c(c....
18 1FVT - 106 C14 H9 Br N4 O3 S c1cc(ccc1/....
19 4KD1 - 1QK C21 H29 N6 O2 CCc1cnn2c1....
20 2BTS ic50 = 20 nM U32 C12 H15 N3 O2 S2 CC(C)c1cnc....
21 3LE6 ic50 = 0.035 uM 2BZ C17 H10 Cl N5 O2 Cc1c-2nc(c....
22 2VTI ic50 = 0.66 uM LZ3 C14 H12 N4 O3 S c1ccc2c(c1....
23 3LFS Ki = 2.5 uM A07 C17 H16 Cl N3 O CCCC(=O)Nc....
24 1PXI - CK1 C8 H5 Cl2 N3 S c1cnc(nc1c....
25 1URW ic50 < 0.003 uM I1P C21 H24 N8 O2 S CN(C)CCCNS....
26 4LYN - 1YG C20 H23 N3 O2 S2 C[C@@H](c1....
27 1YKR ic50 = 0.56 uM 628 C20 H14 Cl2 N4 O3 S c1cc(c(c(c....
28 1PXN Ki ~ 0.32 uM CK6 C15 H15 N5 O S Cc1c(sc(n1....
29 1CKP - PVB C20 H25 Cl N6 O3 CC(C)[C@H]....
30 1KE6 ic50 = 5.7 nM LS2 C17 H15 N5 O3 S2 CNS(=O)(=O....
31 2C6K ic50 = 0.73 uM DT2 C17 H21 N7 O2 S c1cc(ccc1N....
32 2R3Q - 5SC C19 H16 Br N5 O Cc1ccccc1c....
33 2R3J ic50 = 10 nM SCJ C18 H14 Br N5 c1ccc(cc1)....
34 3IG7 ic50 = 9 nM EFP C18 H22 N4 O3 CC(=O)NC1C....
35 2VTS ic50 = 0.03 uM LZC C16 H23 N7 CC(C)Nc1cc....
36 1P2A ic50 = 12 nM 5BN C17 H15 F N4 O c1cc([nH]c....
37 2BHE ic50 = 1 uM BRY C16 H9 Br N2 O2 c1ccc2c(c1....
38 3UNK ic50 = 15 uM 0BY C17 H13 Cl N4 O2 c1ccc(c(c1....
39 1OIT ic50 < 0.003 uM HDT C17 H14 N6 O2 S c1ccn2c(c1....
40 2VTQ ic50 = 0.14 uM LZA C16 H17 F2 N5 O2 c1cc(c(c(c....
41 3NS9 ic50 = 0.003 uM NS9 C20 H27 N5 O3 CC(C)c1cnn....
42 2C68 ic50 = 1.8 uM CT6 C18 H15 Br N5 c1cc(cc(c1....
43 3TIZ - 3TI C17 H13 N O2 c1ccc2c(c1....
44 3PXY ic50 = 5.9 uM JWS C10 H11 N5 O2 COc1ccc(c(....
45 1H01 ic50 = 22 uM FAL C21 H23 Cl2 N5 O2 CN(C)C[C@H....
46 2EXM - ZIP C10 H13 N5 CC(=CCNc1c....
47 4BGH ic50 = 4 nM 3I6 C13 H16 Br N5 O3 S C[C@H](CO)....
48 2R3F ic50 = 500 nM SC8 C18 H13 Cl2 N5 c1cc(c(c(c....
49 2R3M ic50 = 10 nM SCX C19 H17 F2 N7 CCc1cnn2c1....
50 1GII - 1PU C17 H16 N4 O2 c1ccnc(c1)....
51 2R64 ic50 = 0.03 uM 740 C23 H27 N5 O3 S c1cc(ccc1C....
52 2C6O - 4SP C18 H22 N6 O3 S c1cc(ccc1N....
53 1V1K Ki = 35 uM 3FP C22 H23 F4 N5 O2 CN(C)C[C@H....
54 2VTJ ic50 = 1.9 uM LZ4 C10 H9 Cl N4 O2 S c1cc(ccc1N....
55 2C6L ic50 = 0.27 uM DT4 C17 H22 N8 O2 S c1cc(ccc1N....
56 2W06 - FRV C18 H20 N6 O2 S Cc1ncc(n1C....
57 3EZV - EZV C25 H25 N7 CN1CCN(CC1....
58 4EZ7 - STU C28 H26 N4 O3 C[C@@]12[C....
59 3PXZ Kd = 37 uM 2AN C16 H13 N O3 S c1ccc(cc1)....
60 1W0X - OLO C15 H18 N6 O Cn1cnc2c1n....
61 2XMY Ki = 0.11 nM CDK C18 H21 N5 O4 S2 CC1=C(SC(=....
62 2UZO ic50 = 18 uM C62 C14 H10 N2 O5 S2 c1cc(ccc1c....
63 2VTT ic50 = 0.044 uM LZD C16 H17 F2 N5 O2 c1cc(c(c(c....
64 1KE7 ic50 = 8.9 nM LS3 C20 H15 N3 O4 S c1cc2c(cc1....
65 2VU3 ic50 = 0.047 uM LZE C16 H17 Cl2 N5 O2 c1cc(c(c(c....
66 2B54 - D05 C20 H15 Cl3 N4 O3 CCc1c2c(n(....
67 1DM2 - HMD C11 H10 Br N5 O2 C1CNC(=O)C....
68 1DI8 ic50 = 1 uM DTQ C16 H15 N3 O3 COc1cc2c(c....
69 1GZ8 - MBP C10 H13 N5 O2 CC(C)C(=O)....
70 3PY0 ic50 = 0.13 uM SU9 C13 H11 N3 O2 COc1ccc2c(....
71 2VTR ic50 = 1.5 uM LZB C10 H10 Cl N5 CC(C)Nc1cc....
72 1E1X Ki = 1.3 uM NW1 C11 H17 N5 O2 C1CCC(CC1)....
73 1GIJ - 2PU C19 H22 N6 O2 c1cc2c(c(c....
74 3UNJ ic50 = 11 uM 0BX C17 H14 N4 O2 c1ccc(cc1)....
75 2A0C - CK9 C19 H26 N6 O2 CC[C@H](CO....
76 3TIY - TIY C11 H8 O5 c1c2c(c(c(....
77 2R3I ic50 = 1000 nM SCF C18 H14 F N5 c1ccc(c(c1....
78 2R3P ic50 = 900 nM 3SC C19 H12 Cl2 N6 S c1cc(c(c(c....
79 1KE8 ic50 = 1000 nM LS4 C18 H14 N4 O3 S2 c1ccc2c(c1....
80 2C6I ic50 = 11 uM DT1 C18 H22 N6 O3 S c1cc(ccc1N....
81 1VYZ ic50 = 290 nM N5B C13 H13 N3 O c1ccc(cc1)....
82 3WBL ic50 = 23 uM PDY C20 H26 N6 O CCOc1ccc(c....
83 1PXP Ki ~ 0.22 uM CK8 C17 H19 N5 S Cc1c(sc(n1....
84 4RJ3 ic50 = 93 nM 3QS C22 H28 N6 O COC1CCN(CC....
85 2VTN ic50 = 0.85 uM LZ7 C12 H11 F N4 O2 CC(=O)Nc1c....
86 1AQ1 - STU C28 H26 N4 O3 C[C@@]12[C....
87 2UZN ic50 = 0.03 uM C96 C15 H13 N3 O4 S2 [H]/N=C/1N....
88 2B55 ic50 = 96 nM D31 C24 H31 N5 O2 c1cc-2c(c(....
89 2C6M ic50 = 0.35 uM DT5 C17 H20 N6 O3 S c1cc(ccc1N....
90 3PJ8 - 404 C19 H26 N6 O CC[C@H](CO....
91 3LFQ - A28 C17 H15 F2 N3 O CCCC(=O)Nc....
92 2R3L ic50 = 100 nM SCW C18 H14 Br N5 c1ccc(cc1)....
93 2W05 ic50 = 0.001 uM FRT C20 H26 N6 O3 S Cc1ncc(n1C....
94 1H08 - BYP BWP n/a n/a
95 2XNB Ki = 149 nM Y8L C19 H22 N6 O S CC1=C(SC(=....
96 1HCK - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
97 1B38 Kd = 0.254 uM ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
98 2B52 ic50 = 8 nM D42 C21 H23 N7 O2 S Cc1c(sc(n1....
99 1PXL - CK4 C16 H13 F3 N4 S Cc1c(sc(n1....
100 2R3H ic50 = 20000 nM SCE C13 H13 N5 Cc1cnc2n1c....
101 3LFN Ki = 3160 nM A27 C23 H21 N3 O2 CCCC(=O)Nc....
102 3S2P ic50 = 0.068 uM PMU C17 H22 N4 O3 CC(C)c1cc(....
103 2R3O ic50 = 600 nM 2SC C19 H17 N5 O c1ccc(cc1)....
104 3IGG ic50 = 95 nM EFQ C16 H19 N3 O3 COc1ccc(cc....
105 1R78 ic50 = 3 nM FMD C20 H20 F N3 O4 C[C@H]([C@....
106 2FVD Ki = 0.003 uM LIA C18 H21 F2 N5 O4 S COc1ccc(c(....
107 2VTL ic50 = 97 uM LZ5 C10 H9 N3 O c1ccc(cc1)....
108 3PY1 Kd = 37 uM 2AN C16 H13 N O3 S c1ccc(cc1)....
109 1KE9 ic50 = 660 nM LS5 C16 H15 N5 O3 S c1ccc2c(c1....
110 2A4L ic50 = 0.4 uM RRC C19 H26 N6 O CC[C@H](CO....
111 1Y8Y ic50 = 2 uM CT7 C13 H11 Cl N4 O2 S CS(=O)(=O)....
112 1OIR ic50 = 0.032 uM HDY C23 H26 N6 O2 Cc1c(n2ccc....
113 1PXJ - CK2 C9 H10 N4 S Cc1c(sc(n1....
114 2VTO ic50 = 0.14 uM LZ8 C17 H13 F N4 O2 c1ccc(cc1)....
115 1PYE ic50 = 0.32 uM PM1 C21 H13 F2 N3 O2 c1ccc(cc1)....
116 2BTR ic50 = 95 nM U73 C13 H15 N3 O S CC(C)C1=CN....
117 2VTA ic50 = 185 uM LZ1 C7 H6 N2 c1ccc2c(c1....
118 4EZ3 - 0S0 C11 H10 N4 O4 S c1cc(ccc1/....
119 3EZR - EZR C26 H27 N7 O CN1CCN(CC1....
120 3ULI ic50 = 0.07 uM 1N3 C21 H25 Br N6 O2 COc1ccc(cc....
121 2DS1 ic50 = 6.4 nM 1CD C22 H21 N5 O3 C[C@@H]1C[....
122 1H07 ic50 = 3 uM MFP C24 H27 Br N6 O2 Cc1ccc(c(c....
123 2B53 ic50 = 0.6 uM D23 C19 H19 F3 N4 CC(C)(C)Nc....
124 2DUV ic50 = 0.087 uM 371 C19 H17 N O7 S Cc1cc2c(c(....
125 2VTH ic50 = 120 uM LZ2 C10 H9 N O3 S c1cc2c(ccc....
126 1KE5 ic50 = 560 nM LS1 C16 H15 N3 O3 S CNS(=O)(=O....
127 3FZ1 - B98 C13 H15 N3 O2 S COc1ccc2c(....
128 1WCC ic50 = 350 uM CIG C4 H4 Cl N3 c1c(nc(cn1....
129 4ACM Ki = 210 nM 7YG C20 H23 N7 O3 S CN(C)CCNS(....
130 2C5Y ic50 = 0.25 uM MTW C19 H15 N7 O2 c1cc(cc(c1....
131 1PXO Ki = 2 nM CK7 C14 H12 N6 O2 S Cc1c(sc(n1....
132 1H00 ic50 = 38 uM FAP C21 H23 F2 N5 O2 CN(C)C[C@@....
133 2R3R - 6SC C18 H14 Br N5 c1ccc(cc1)....
134 2R3K ic50 = 100 nM SCQ C18 H14 Br N5 c1ccc(cc1)....
135 2V0D - C53 C9 H7 N3 O S [H]/N=C1/N....
136 1B39 Kd = 0.12 uM ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
137 2W1H ic50 = 0.052 uM L0F C17 H13 N5 O c1ccc(cc1)....
138 1Y91 ic50 = 0.059 uM CT9 C23 H33 N7 O2 S CC(C)c1cnn....
70% Homology Family (141)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 9 families.
1 3PXF Kd = 37 uM 2AN C16 H13 N O3 S c1ccc(cc1)....
2 3TI1 - B49 C22 H27 F N4 O2 CCN(CC)CCN....
3 2R3G ic50 = 800 nM SC9 C18 H14 F N5 c1ccc(c(c1....
4 3PXQ Kd = 37 uM 2AN C16 H13 N O3 S c1ccc(cc1)....
5 2R3N ic50 = 70 nM SCZ C21 H19 N5 c1ccc(cc1)....
6 2C69 ic50 = 26 uM CT8 C17 H14 Br N6 c1cc(cc(c1....
7 2VTM ic50 ~ 1 mM LZM C7 H4 N4 c1cnc2c(cn....
8 1H0V - UN4 C10 H12 N6 O2 c1[nH]c2c(....
9 4ERW - STU C28 H26 N4 O3 C[C@@]12[C....
10 4NJ3 Ki = 0.14 uM 2KD C27 H21 Cl N2 O6 COC(=O)[C@....
11 1JSV - U55 C10 H11 N5 O2 S c1cc(ccc1N....
12 1E1V Ki = 12 uM CMG C12 H17 N5 O c1[nH]c2c(....
13 1OIQ ic50 = 2.9 uM HDU C14 H13 N5 O Cc1c(n2ccc....
14 2VV9 ic50 = 0.017 uM IM9 C23 H29 N7 O2 Cc1ncc(n1C....
15 2W17 ic50 = 0.002 uM I19 C24 H30 F N7 O Cc1ncc(n1C....
16 2VTP ic50 = 0.003 uM LZ9 C17 H11 F3 N4 O2 c1cc(c(c(c....
17 1JVP ic50 = 1.6 uM LIG C15 H11 N3 c1ccc-2c(c....
18 1FVT - 106 C14 H9 Br N4 O3 S c1cc(ccc1/....
19 4KD1 - 1QK C21 H29 N6 O2 CCc1cnn2c1....
20 2BTS ic50 = 20 nM U32 C12 H15 N3 O2 S2 CC(C)c1cnc....
21 3LE6 ic50 = 0.035 uM 2BZ C17 H10 Cl N5 O2 Cc1c-2nc(c....
22 2VTI ic50 = 0.66 uM LZ3 C14 H12 N4 O3 S c1ccc2c(c1....
23 3LFS Ki = 2.5 uM A07 C17 H16 Cl N3 O CCCC(=O)Nc....
24 1PXI - CK1 C8 H5 Cl2 N3 S c1cnc(nc1c....
25 1URW ic50 < 0.003 uM I1P C21 H24 N8 O2 S CN(C)CCCNS....
26 4LYN - 1YG C20 H23 N3 O2 S2 C[C@@H](c1....
27 1YKR ic50 = 0.56 uM 628 C20 H14 Cl2 N4 O3 S c1cc(c(c(c....
28 1PXN Ki ~ 0.32 uM CK6 C15 H15 N5 O S Cc1c(sc(n1....
29 1CKP - PVB C20 H25 Cl N6 O3 CC(C)[C@H]....
30 1KE6 ic50 = 5.7 nM LS2 C17 H15 N5 O3 S2 CNS(=O)(=O....
31 2C6K ic50 = 0.73 uM DT2 C17 H21 N7 O2 S c1cc(ccc1N....
32 2R3Q - 5SC C19 H16 Br N5 O Cc1ccccc1c....
33 2R3J ic50 = 10 nM SCJ C18 H14 Br N5 c1ccc(cc1)....
34 3IG7 ic50 = 9 nM EFP C18 H22 N4 O3 CC(=O)NC1C....
35 2VTS ic50 = 0.03 uM LZC C16 H23 N7 CC(C)Nc1cc....
36 1P2A ic50 = 12 nM 5BN C17 H15 F N4 O c1cc([nH]c....
37 2BHE ic50 = 1 uM BRY C16 H9 Br N2 O2 c1ccc2c(c1....
38 3UNK ic50 = 15 uM 0BY C17 H13 Cl N4 O2 c1ccc(c(c1....
39 1OIT ic50 < 0.003 uM HDT C17 H14 N6 O2 S c1ccn2c(c1....
40 2VTQ ic50 = 0.14 uM LZA C16 H17 F2 N5 O2 c1cc(c(c(c....
41 3NS9 ic50 = 0.003 uM NS9 C20 H27 N5 O3 CC(C)c1cnn....
42 2C68 ic50 = 1.8 uM CT6 C18 H15 Br N5 c1cc(cc(c1....
43 3TIZ - 3TI C17 H13 N O2 c1ccc2c(c1....
44 3PXY ic50 = 5.9 uM JWS C10 H11 N5 O2 COc1ccc(c(....
45 1H01 ic50 = 22 uM FAL C21 H23 Cl2 N5 O2 CN(C)C[C@H....
46 2EXM - ZIP C10 H13 N5 CC(=CCNc1c....
47 4BGH ic50 = 4 nM 3I6 C13 H16 Br N5 O3 S C[C@H](CO)....
48 2R3F ic50 = 500 nM SC8 C18 H13 Cl2 N5 c1cc(c(c(c....
49 2R3M ic50 = 10 nM SCX C19 H17 F2 N7 CCc1cnn2c1....
50 1GII - 1PU C17 H16 N4 O2 c1ccnc(c1)....
51 2R64 ic50 = 0.03 uM 740 C23 H27 N5 O3 S c1cc(ccc1C....
52 2C6O - 4SP C18 H22 N6 O3 S c1cc(ccc1N....
53 1V1K Ki = 35 uM 3FP C22 H23 F4 N5 O2 CN(C)C[C@H....
54 2VTJ ic50 = 1.9 uM LZ4 C10 H9 Cl N4 O2 S c1cc(ccc1N....
55 2C6L ic50 = 0.27 uM DT4 C17 H22 N8 O2 S c1cc(ccc1N....
56 2W06 - FRV C18 H20 N6 O2 S Cc1ncc(n1C....
57 3EZV - EZV C25 H25 N7 CN1CCN(CC1....
58 4EZ7 - STU C28 H26 N4 O3 C[C@@]12[C....
59 3PXZ Kd = 37 uM 2AN C16 H13 N O3 S c1ccc(cc1)....
60 1W0X - OLO C15 H18 N6 O Cn1cnc2c1n....
61 2XMY Ki = 0.11 nM CDK C18 H21 N5 O4 S2 CC1=C(SC(=....
62 2UZO ic50 = 18 uM C62 C14 H10 N2 O5 S2 c1cc(ccc1c....
63 2VTT ic50 = 0.044 uM LZD C16 H17 F2 N5 O2 c1cc(c(c(c....
64 1KE7 ic50 = 8.9 nM LS3 C20 H15 N3 O4 S c1cc2c(cc1....
65 2VU3 ic50 = 0.047 uM LZE C16 H17 Cl2 N5 O2 c1cc(c(c(c....
66 2B54 - D05 C20 H15 Cl3 N4 O3 CCc1c2c(n(....
67 1DM2 - HMD C11 H10 Br N5 O2 C1CNC(=O)C....
68 1DI8 ic50 = 1 uM DTQ C16 H15 N3 O3 COc1cc2c(c....
69 1GZ8 - MBP C10 H13 N5 O2 CC(C)C(=O)....
70 3PY0 ic50 = 0.13 uM SU9 C13 H11 N3 O2 COc1ccc2c(....
71 2VTR ic50 = 1.5 uM LZB C10 H10 Cl N5 CC(C)Nc1cc....
72 1E1X Ki = 1.3 uM NW1 C11 H17 N5 O2 C1CCC(CC1)....
73 1GIJ - 2PU C19 H22 N6 O2 c1cc2c(c(c....
74 3UNJ ic50 = 11 uM 0BX C17 H14 N4 O2 c1ccc(cc1)....
75 2A0C - CK9 C19 H26 N6 O2 CC[C@H](CO....
76 3TIY - TIY C11 H8 O5 c1c2c(c(c(....
77 2R3I ic50 = 1000 nM SCF C18 H14 F N5 c1ccc(c(c1....
78 2R3P ic50 = 900 nM 3SC C19 H12 Cl2 N6 S c1cc(c(c(c....
79 1KE8 ic50 = 1000 nM LS4 C18 H14 N4 O3 S2 c1ccc2c(c1....
80 2C6I ic50 = 11 uM DT1 C18 H22 N6 O3 S c1cc(ccc1N....
81 1VYZ ic50 = 290 nM N5B C13 H13 N3 O c1ccc(cc1)....
82 3WBL ic50 = 23 uM PDY C20 H26 N6 O CCOc1ccc(c....
83 1PXP Ki ~ 0.22 uM CK8 C17 H19 N5 S Cc1c(sc(n1....
84 4RJ3 ic50 = 93 nM 3QS C22 H28 N6 O COC1CCN(CC....
85 2VTN ic50 = 0.85 uM LZ7 C12 H11 F N4 O2 CC(=O)Nc1c....
86 1AQ1 - STU C28 H26 N4 O3 C[C@@]12[C....
87 2UZN ic50 = 0.03 uM C96 C15 H13 N3 O4 S2 [H]/N=C/1N....
88 2B55 ic50 = 96 nM D31 C24 H31 N5 O2 c1cc-2c(c(....
89 2C6M ic50 = 0.35 uM DT5 C17 H20 N6 O3 S c1cc(ccc1N....
90 3PJ8 - 404 C19 H26 N6 O CC[C@H](CO....
91 3LFQ - A28 C17 H15 F2 N3 O CCCC(=O)Nc....
92 2R3L ic50 = 100 nM SCW C18 H14 Br N5 c1ccc(cc1)....
93 2W05 ic50 = 0.001 uM FRT C20 H26 N6 O3 S Cc1ncc(n1C....
94 1H08 - BYP BWP n/a n/a
95 2XNB Ki = 149 nM Y8L C19 H22 N6 O S CC1=C(SC(=....
96 1HCK - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
97 1B38 Kd = 0.254 uM ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
98 2B52 ic50 = 8 nM D42 C21 H23 N7 O2 S Cc1c(sc(n1....
99 1PXL - CK4 C16 H13 F3 N4 S Cc1c(sc(n1....
100 2R3H ic50 = 20000 nM SCE C13 H13 N5 Cc1cnc2n1c....
101 3LFN Ki = 3160 nM A27 C23 H21 N3 O2 CCCC(=O)Nc....
102 3S2P ic50 = 0.068 uM PMU C17 H22 N4 O3 CC(C)c1cc(....
103 2R3O ic50 = 600 nM 2SC C19 H17 N5 O c1ccc(cc1)....
104 3IGG ic50 = 95 nM EFQ C16 H19 N3 O3 COc1ccc(cc....
105 1R78 ic50 = 3 nM FMD C20 H20 F N3 O4 C[C@H]([C@....
106 2FVD Ki = 0.003 uM LIA C18 H21 F2 N5 O4 S COc1ccc(c(....
107 2VTL ic50 = 97 uM LZ5 C10 H9 N3 O c1ccc(cc1)....
108 3PY1 Kd = 37 uM 2AN C16 H13 N O3 S c1ccc(cc1)....
109 1KE9 ic50 = 660 nM LS5 C16 H15 N5 O3 S c1ccc2c(c1....
110 2A4L ic50 = 0.4 uM RRC C19 H26 N6 O CC[C@H](CO....
111 1Y8Y ic50 = 2 uM CT7 C13 H11 Cl N4 O2 S CS(=O)(=O)....
112 1OIR ic50 = 0.032 uM HDY C23 H26 N6 O2 Cc1c(n2ccc....
113 1PXJ - CK2 C9 H10 N4 S Cc1c(sc(n1....
114 2VTO ic50 = 0.14 uM LZ8 C17 H13 F N4 O2 c1ccc(cc1)....
115 1PYE ic50 = 0.32 uM PM1 C21 H13 F2 N3 O2 c1ccc(cc1)....
116 2BTR ic50 = 95 nM U73 C13 H15 N3 O S CC(C)C1=CN....
117 2VTA ic50 = 185 uM LZ1 C7 H6 N2 c1ccc2c(c1....
118 4EZ3 - 0S0 C11 H10 N4 O4 S c1cc(ccc1/....
119 3EZR - EZR C26 H27 N7 O CN1CCN(CC1....
120 3ULI ic50 = 0.07 uM 1N3 C21 H25 Br N6 O2 COc1ccc(cc....
121 2DS1 ic50 = 6.4 nM 1CD C22 H21 N5 O3 C[C@@H]1C[....
122 1H07 ic50 = 3 uM MFP C24 H27 Br N6 O2 Cc1ccc(c(c....
123 2B53 ic50 = 0.6 uM D23 C19 H19 F3 N4 CC(C)(C)Nc....
124 2DUV ic50 = 0.087 uM 371 C19 H17 N O7 S Cc1cc2c(c(....
125 2VTH ic50 = 120 uM LZ2 C10 H9 N O3 S c1cc2c(ccc....
126 1KE5 ic50 = 560 nM LS1 C16 H15 N3 O3 S CNS(=O)(=O....
127 3FZ1 - B98 C13 H15 N3 O2 S COc1ccc2c(....
128 1WCC ic50 = 350 uM CIG C4 H4 Cl N3 c1c(nc(cn1....
129 4ACM Ki = 210 nM 7YG C20 H23 N7 O3 S CN(C)CCNS(....
130 2C5Y ic50 = 0.25 uM MTW C19 H15 N7 O2 c1cc(cc(c1....
131 1PXO Ki = 2 nM CK7 C14 H12 N6 O2 S Cc1c(sc(n1....
132 1H00 ic50 = 38 uM FAP C21 H23 F2 N5 O2 CN(C)C[C@@....
133 2R3R - 6SC C18 H14 Br N5 c1ccc(cc1)....
134 2R3K ic50 = 100 nM SCQ C18 H14 Br N5 c1ccc(cc1)....
135 2V0D - C53 C9 H7 N3 O S [H]/N=C1/N....
136 1B39 Kd = 0.12 uM ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
137 2W1H ic50 = 0.052 uM L0F C17 H13 N5 O c1ccc(cc1)....
138 1Y91 ic50 = 0.059 uM CT9 C23 H33 N7 O2 S CC(C)c1cnn....
139 4AU8 ic50 = 551 nM Z3R C11 H8 N2 O2 S3 c1ccc2c(c1....
140 1V0P ic50 = 0.13 uM PVB C20 H25 Cl N6 O3 CC(C)[C@H]....
141 1V0O ic50 = 5.5 uM INR C16 H10 N2 O5 S c1ccc2c(c1....
50% Homology Family (385)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 68 families.
1 3UOD Kd = 49 nM 0C3 C18 H13 F3 N4 O2 c1ccc(c(c1....
2 4UZH ic50 = 9800 nM JVE C15 H13 F N4 O c1ccc(c(c1....
3 3EFW - AK8 C25 H21 F3 N6 O2 Cc1cc(ccc1....
4 3UO4 Kd = 299 nM 0C0 C23 H18 N4 O2 c1ccc(cc1)....
5 3UP2 Kd = 40 nM 0C8 C18 H13 F3 N4 O3 c1ccc(c(c1....
6 2C6E - HPM C28 H31 N7 O4 COc1cc2c(c....
7 3H0Y ic50 = 0.006 uM 48B C23 H17 Cl F N5 O2 c1ccc(c(c1....
8 4B0G ic50 = 0.015 uM VEK C19 H21 Br N8 O Cc1cc(no1)....
9 4JBP ic50 = 41 nM YPH C34 H36 N6 O4 c1ccc(cc1)....
10 3H10 - 97B C30 H25 Cl F2 N6 O CN1CCN(CC1....
11 3DJ5 - AK5 C21 H20 Br N5 O3 S COc1ccc(cc....
12 3UOL ic50 = 3.1 nM 0C7 C17 H13 Cl N8 c1ccc(c(c1....
13 3D14 ic50 = 22 nM AK1 C19 H15 F3 N6 O S2 c1cc(cc(c1....
14 1MQ4 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
15 4BN1 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
16 2NP8 ic50 = 42 nM CC3 C21 H18 F3 N5 O c1cc(cc(c1....
17 4JBQ - VX6 C23 H28 N8 O S Cc1cc([nH]....
18 3DJ6 - AK6 C25 H24 N4 O3 S COc1ccc(cc....
19 2WQE - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
20 4UYN ic50 = 2 nM Y3M C25 H22 N4 O4 S CCOC(=O)c1....
21 2WTV Ki = 1.8 nM ZZL C25 H15 Cl F2 N4 O2 c1cc(c(c(c....
22 3FDN ic50 = 0.033 uM MMH C21 H22 N6 O3 Cc1c(c([nH....
23 4J8M ic50 = 48 nM CJ5 C26 H25 F3 N8 O c1cc(cc(c1....
24 3O50 - LJE C24 H17 F3 N4 O2 Cc1cc(ccc1....
25 2J4Z ic50 = 65 nM 626 C23 H24 N6 O2 S CN1CCN(CC1....
26 3LAU ic50 = 0.044 uM OFI C17 H17 N3 O2 CCCC(=O)Nc....
27 4DEA ic50 = 256 nM NHI C18 H14 N4 O4 c1cc(ccc1C....
28 3DAJ ic50 = 2.9 uM FXG C22 H29 N7 O2 CCCCNC(=O)....
29 4JBO ic50 = 24 nM WPH C31 H32 N6 O3 CN(C)CCOc1....
30 2C6D - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
31 4DEE - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
32 3K5U ic50 = 309 nM PFQ C20 H17 N3 O2 c1ccc(cc1)....
33 1JSV - U55 C10 H11 N5 O2 S c1cc(ccc1N....
34 1E1V Ki = 12 uM CMG C12 H17 N5 O c1[nH]c2c(....
35 1OIQ ic50 = 2.9 uM HDU C14 H13 N5 O Cc1c(n2ccc....
36 2VV9 ic50 = 0.017 uM IM9 C23 H29 N7 O2 Cc1ncc(n1C....
37 2W17 ic50 = 0.002 uM I19 C24 H30 F N7 O Cc1ncc(n1C....
38 2VTP ic50 = 0.003 uM LZ9 C17 H11 F3 N4 O2 c1cc(c(c(c....
39 1JVP ic50 = 1.6 uM LIG C15 H11 N3 c1ccc-2c(c....
40 1FVT - 106 C14 H9 Br N4 O3 S c1cc(ccc1/....
41 4KD1 - 1QK C21 H29 N6 O2 CCc1cnn2c1....
42 2BTS ic50 = 20 nM U32 C12 H15 N3 O2 S2 CC(C)c1cnc....
43 3LE6 ic50 = 0.035 uM 2BZ C17 H10 Cl N5 O2 Cc1c-2nc(c....
44 2VTI ic50 = 0.66 uM LZ3 C14 H12 N4 O3 S c1ccc2c(c1....
45 3LFS Ki = 2.5 uM A07 C17 H16 Cl N3 O CCCC(=O)Nc....
46 1PXI - CK1 C8 H5 Cl2 N3 S c1cnc(nc1c....
47 1URW ic50 < 0.003 uM I1P C21 H24 N8 O2 S CN(C)CCCNS....
48 4LYN - 1YG C20 H23 N3 O2 S2 C[C@@H](c1....
49 1YKR ic50 = 0.56 uM 628 C20 H14 Cl2 N4 O3 S c1cc(c(c(c....
50 1PXN Ki ~ 0.32 uM CK6 C15 H15 N5 O S Cc1c(sc(n1....
51 1CKP - PVB C20 H25 Cl N6 O3 CC(C)[C@H]....
52 1KE6 ic50 = 5.7 nM LS2 C17 H15 N5 O3 S2 CNS(=O)(=O....
53 2C6K ic50 = 0.73 uM DT2 C17 H21 N7 O2 S c1cc(ccc1N....
54 2R3Q - 5SC C19 H16 Br N5 O Cc1ccccc1c....
55 2R3J ic50 = 10 nM SCJ C18 H14 Br N5 c1ccc(cc1)....
56 3IG7 ic50 = 9 nM EFP C18 H22 N4 O3 CC(=O)NC1C....
57 2VTS ic50 = 0.03 uM LZC C16 H23 N7 CC(C)Nc1cc....
58 1P2A ic50 = 12 nM 5BN C17 H15 F N4 O c1cc([nH]c....
59 2BHE ic50 = 1 uM BRY C16 H9 Br N2 O2 c1ccc2c(c1....
60 3UNK ic50 = 15 uM 0BY C17 H13 Cl N4 O2 c1ccc(c(c1....
61 1OIT ic50 < 0.003 uM HDT C17 H14 N6 O2 S c1ccn2c(c1....
62 2VTQ ic50 = 0.14 uM LZA C16 H17 F2 N5 O2 c1cc(c(c(c....
63 3NS9 ic50 = 0.003 uM NS9 C20 H27 N5 O3 CC(C)c1cnn....
64 2C68 ic50 = 1.8 uM CT6 C18 H15 Br N5 c1cc(cc(c1....
65 3TIZ - 3TI C17 H13 N O2 c1ccc2c(c1....
66 3PXY ic50 = 5.9 uM JWS C10 H11 N5 O2 COc1ccc(c(....
67 1H01 ic50 = 22 uM FAL C21 H23 Cl2 N5 O2 CN(C)C[C@H....
68 2EXM - ZIP C10 H13 N5 CC(=CCNc1c....
69 4BGH ic50 = 4 nM 3I6 C13 H16 Br N5 O3 S C[C@H](CO)....
70 2R3F ic50 = 500 nM SC8 C18 H13 Cl2 N5 c1cc(c(c(c....
71 2R3M ic50 = 10 nM SCX C19 H17 F2 N7 CCc1cnn2c1....
72 1GII - 1PU C17 H16 N4 O2 c1ccnc(c1)....
73 2R64 ic50 = 0.03 uM 740 C23 H27 N5 O3 S c1cc(ccc1C....
74 2C6O - 4SP C18 H22 N6 O3 S c1cc(ccc1N....
75 1V1K Ki = 35 uM 3FP C22 H23 F4 N5 O2 CN(C)C[C@H....
76 2VTJ ic50 = 1.9 uM LZ4 C10 H9 Cl N4 O2 S c1cc(ccc1N....
77 2C6L ic50 = 0.27 uM DT4 C17 H22 N8 O2 S c1cc(ccc1N....
78 2W06 - FRV C18 H20 N6 O2 S Cc1ncc(n1C....
79 3EZV - EZV C25 H25 N7 CN1CCN(CC1....
80 4EZ7 - STU C28 H26 N4 O3 C[C@@]12[C....
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 2VTT ic50 = 0.044 uM LZD C16 H17 F2 N5 O2 c1cc(c(c(c....
86 1KE7 ic50 = 8.9 nM LS3 C20 H15 N3 O4 S c1cc2c(cc1....
87 2VU3 ic50 = 0.047 uM LZE C16 H17 Cl2 N5 O2 c1cc(c(c(c....
88 2B54 - D05 C20 H15 Cl3 N4 O3 CCc1c2c(n(....
89 1DM2 - HMD C11 H10 Br N5 O2 C1CNC(=O)C....
90 1DI8 ic50 = 1 uM DTQ C16 H15 N3 O3 COc1cc2c(c....
91 1GZ8 - MBP C10 H13 N5 O2 CC(C)C(=O)....
92 3PY0 ic50 = 0.13 uM SU9 C13 H11 N3 O2 COc1ccc2c(....
93 2VTR ic50 = 1.5 uM LZB C10 H10 Cl N5 CC(C)Nc1cc....
94 1E1X Ki = 1.3 uM NW1 C11 H17 N5 O2 C1CCC(CC1)....
95 1GIJ - 2PU C19 H22 N6 O2 c1cc2c(c(c....
96 3UNJ ic50 = 11 uM 0BX C17 H14 N4 O2 c1ccc(cc1)....
97 2A0C - CK9 C19 H26 N6 O2 CC[C@H](CO....
98 3TIY - TIY C11 H8 O5 c1c2c(c(c(....
99 2R3I ic50 = 1000 nM SCF C18 H14 F N5 c1ccc(c(c1....
100 2R3P ic50 = 900 nM 3SC C19 H12 Cl2 N6 S c1cc(c(c(c....
101 1KE8 ic50 = 1000 nM LS4 C18 H14 N4 O3 S2 c1ccc2c(c1....
102 2C6I ic50 = 11 uM DT1 C18 H22 N6 O3 S c1cc(ccc1N....
103 1VYZ ic50 = 290 nM N5B C13 H13 N3 O c1ccc(cc1)....
104 3WBL ic50 = 23 uM PDY C20 H26 N6 O CCOc1ccc(c....
105 1PXP Ki ~ 0.22 uM CK8 C17 H19 N5 S Cc1c(sc(n1....
106 4RJ3 ic50 = 93 nM 3QS C22 H28 N6 O COC1CCN(CC....
107 2VTN ic50 = 0.85 uM LZ7 C12 H11 F N4 O2 CC(=O)Nc1c....
108 1AQ1 - STU C28 H26 N4 O3 C[C@@]12[C....
109 2UZN ic50 = 0.03 uM C96 C15 H13 N3 O4 S2 [H]/N=C/1N....
110 2B55 ic50 = 96 nM D31 C24 H31 N5 O2 c1cc-2c(c(....
111 2C6M ic50 = 0.35 uM DT5 C17 H20 N6 O3 S c1cc(ccc1N....
112 3PJ8 - 404 C19 H26 N6 O CC[C@H](CO....
113 3LFQ - A28 C17 H15 F2 N3 O CCCC(=O)Nc....
114 2R3L ic50 = 100 nM SCW C18 H14 Br N5 c1ccc(cc1)....
115 2W05 ic50 = 0.001 uM FRT C20 H26 N6 O3 S Cc1ncc(n1C....
116 1H08 - BYP BWP n/a n/a
117 2XNB Ki = 149 nM Y8L C19 H22 N6 O S CC1=C(SC(=....
118 1HCK - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
119 1B38 Kd = 0.254 uM ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
120 2B52 ic50 = 8 nM D42 C21 H23 N7 O2 S Cc1c(sc(n1....
121 1PXL - CK4 C16 H13 F3 N4 S Cc1c(sc(n1....
122 2R3H ic50 = 20000 nM SCE C13 H13 N5 Cc1cnc2n1c....
123 3LFN Ki = 3160 nM A27 C23 H21 N3 O2 CCCC(=O)Nc....
124 3S2P ic50 = 0.068 uM PMU C17 H22 N4 O3 CC(C)c1cc(....
125 2R3O ic50 = 600 nM 2SC C19 H17 N5 O c1ccc(cc1)....
126 3IGG ic50 = 95 nM EFQ C16 H19 N3 O3 COc1ccc(cc....
127 1R78 ic50 = 3 nM FMD C20 H20 F N3 O4 C[C@H]([C@....
128 2FVD Ki = 0.003 uM LIA C18 H21 F2 N5 O4 S COc1ccc(c(....
129 2VTL ic50 = 97 uM LZ5 C10 H9 N3 O c1ccc(cc1)....
130 3PY1 Kd = 37 uM 2AN C16 H13 N O3 S c1ccc(cc1)....
131 1KE9 ic50 = 660 nM LS5 C16 H15 N5 O3 S c1ccc2c(c1....
132 2A4L ic50 = 0.4 uM RRC C19 H26 N6 O CC[C@H](CO....
133 1Y8Y ic50 = 2 uM CT7 C13 H11 Cl N4 O2 S CS(=O)(=O)....
134 1OIR ic50 = 0.032 uM HDY C23 H26 N6 O2 Cc1c(n2ccc....
135 1PXJ - CK2 C9 H10 N4 S Cc1c(sc(n1....
136 2VTO ic50 = 0.14 uM LZ8 C17 H13 F N4 O2 c1ccc(cc1)....
137 1PYE ic50 = 0.32 uM PM1 C21 H13 F2 N3 O2 c1ccc(cc1)....
138 2BTR ic50 = 95 nM U73 C13 H15 N3 O S CC(C)C1=CN....
139 2VTA ic50 = 185 uM LZ1 C7 H6 N2 c1ccc2c(c1....
140 4EZ3 - 0S0 C11 H10 N4 O4 S c1cc(ccc1/....
141 3EZR - EZR C26 H27 N7 O CN1CCN(CC1....
142 3ULI ic50 = 0.07 uM 1N3 C21 H25 Br N6 O2 COc1ccc(cc....
143 2DS1 ic50 = 6.4 nM 1CD C22 H21 N5 O3 C[C@@H]1C[....
144 1H07 ic50 = 3 uM MFP C24 H27 Br N6 O2 Cc1ccc(c(c....
145 2B53 ic50 = 0.6 uM D23 C19 H19 F3 N4 CC(C)(C)Nc....
146 2DUV ic50 = 0.087 uM 371 C19 H17 N O7 S Cc1cc2c(c(....
147 2VTH ic50 = 120 uM LZ2 C10 H9 N O3 S c1cc2c(ccc....
148 1KE5 ic50 = 560 nM LS1 C16 H15 N3 O3 S CNS(=O)(=O....
149 3FZ1 - B98 C13 H15 N3 O2 S COc1ccc2c(....
150 1WCC ic50 = 350 uM CIG C4 H4 Cl N3 c1c(nc(cn1....
151 4ACM Ki = 210 nM 7YG C20 H23 N7 O3 S CN(C)CCNS(....
152 2C5Y ic50 = 0.25 uM MTW C19 H15 N7 O2 c1cc(cc(c1....
153 1PXO Ki = 2 nM CK7 C14 H12 N6 O2 S Cc1c(sc(n1....
154 1H00 ic50 = 38 uM FAP C21 H23 F2 N5 O2 CN(C)C[C@@....
155 2R3R - 6SC C18 H14 Br N5 c1ccc(cc1)....
156 2R3K ic50 = 100 nM SCQ C18 H14 Br N5 c1ccc(cc1)....
157 2V0D - C53 C9 H7 N3 O S [H]/N=C1/N....
158 1B39 Kd = 0.12 uM ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
159 2W1H ic50 = 0.052 uM L0F C17 H13 N5 O c1ccc(cc1)....
160 1Y91 ic50 = 0.059 uM CT9 C23 H33 N7 O2 S CC(C)c1cnn....
161 2ZJW ic50 = 0.04 uM REF C14 H6 O8 c1c2c-3c(c....
162 3AT4 Kd = 2.26 nM CCK C20 H20 N6 O2 CC(C)Nc1cc....
163 3OWJ Ki = 0.86 uM 1EL C17 H14 N2 O2 Cc1c2c(c(c....
164 3MB7 ic50 = 200 nM 14I C16 H8 O6 c1cc2c(cc(....
165 2E9O ic50 = 20 nM A58 C25 H27 N3 O2 CC1CCC(CC1....
166 2WMQ - ZYQ C9 H11 N3 O2 S CC(=O)Nc1n....
167 2C3J Ki = 0.659 uM DBQ C11 H11 N5 O2 c1c[nH]c2c....
168 2YM7 ic50 = 0.13 uM YM7 C15 H18 N8 c1c(ncnc1N....
169 2X8I ic50 = 0.19 uM X8I C17 H13 N3 O2 CC1=CC2=NN....
170 2YDJ ic50 = 0.005 uM YDJ C17 H19 F N4 O2 S c1cc(cc(c1....
171 4QYE ic50 = 1.2 uM 3DL C17 H12 N2 O3 c1cc(cc(c1....
172 2BRO ic50 = 1.4 uM DF2 C21 H20 N4 O2 c1ccc(cc1)....
173 2BRG ic50 = 6.1 uM DFY C21 H19 N3 O2 CN(CCO)c1c....
174 2YM5 ic50 = 0.43 uM YM5 C18 H21 N5 O2 c1cc(cc(c1....
175 4HYH ic50 = 1 nM 1AM C22 H22 N6 O3 S COc1ccc2c(....
176 2CGU ic50 = 13.4 uM 3A3 C17 H13 N O7 c1cc-2c(cc....
177 1NVS Ki = 15 nM UCM C24 H15 N3 O3 c1ccc2c(c1....
178 2YDK ic50 = 0.007 uM YDK C17 H20 N4 O2 S c1ccc(cc1)....
179 3OT3 ic50 = 0.005 uM 22K C16 H20 Br N7 Cn1cc(cn1)....
180 2WMR ic50 = 52 uM ZYR C10 H10 N2 O S C1CCc2c(c3....
181 3PA5 ic50 = 2 nM C73 C17 H19 Cl N4 O2 S c1cc(ccc1c....
182 2WMV ic50 = 9.2 uM ZYV C10 H14 N6 O c1[nH]c2c(....
183 2BRH ic50 = 22 uM DFW C20 H15 N3 O3 c1ccc(cc1)....
184 1NVR Ki = 7.8 nM STU C28 H26 N4 O3 C[C@@]12[C....
185 2CGX ic50 = 15.6 uM 3D3 C7 H8 N6 O S c1nc(c2c(n....
186 3OT8 ic50 = 0.009 uM MI5 C19 H22 N8 S Cc1cc(sn1)....
187 2YM4 ic50 = 1.5 uM 4YM C21 H22 N6 O3 CCOC(=O)c1....
188 4HYI ic50 = 2 nM 1AO C21 H20 N6 O S c1ccc2c(c1....
189 4QYF - 3DV C17 H13 N3 O3 c1cc(cc(c1....
190 3JVS Ki = 0.146 uM AGY C22 H22 N4 O4 CC(C)(C)c1....
191 2WMW ic50 = 0.39 uM ZYW C11 H14 Br N5 O c1c2c(c(cn....
192 2BR1 Ki = 7.2 uM PFP C22 H21 N3 O4 COc1ccc(cc....
193 2XF0 ic50 = 30 uM 4UB C15 H11 N5 c1ccc(cc1)....
194 2C3L Ki = 0.026 uM IDZ C14 H10 N4 c1ccc2c(c1....
195 2YM6 ic50 = 0.88 uM YM6 C14 H16 N6 O c1cncc2c1c....
196 2X8E ic50 = 0.014 uM X8E C16 H12 N4 O CC1=CC2=NN....
197 4QYG ic50 = 0.0041 uM 3DW C22 H21 N5 O2 CN1CCN(CC1....
198 2X8D ic50 = 0.8 uM X8D C11 H9 N3 O CC1=CC2=NN....
199 2YEX ic50 = 0.0001 uM YEX C15 H12 N4 O CC1=CC2=NN....
200 2BRM Ki = 1.3 uM DFZ C20 H18 N4 O c1ccc(cc1)....
201 2XEZ ic50 = 1.5 uM XEZ C12 H9 N7 c1c[nH]nc1....
202 1NVQ Ki = 5.6 nM UCN C28 H26 N4 O4 C[C@@]12[C....
203 3PA4 ic50 = 3 nM C72 C19 H19 Cl N4 O S c1cc(ccc1c....
204 2E9N ic50 = 6.2 nM 76A C29 H27 N3 O3 c1cc(ccc1c....
205 2YM3 ic50 = 1.2 uM YM3 C14 H19 N5 O3 CCOC(=O)c1....
206 2YDI - YDI C16 H20 N4 O3 S CN(C)CCOc1....
207 3EHA - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
208 1JKL - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
209 1JKK - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
210 3F5G - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
211 3F5U - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
212 1P4F - DRG C12 H11 N3 c1ccc-2c(c....
213 4TXC Kd = 0.24 uM 38G C24 H27 N5 O3 CN(C)CCN[C....
214 2YAK ic50 = 2 nM OSV C27 H31 F N4 O3 Ru S4 CC(C)Oc1cc....
215 3EH9 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
216 1IG1 - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
217 3SHE - I85 C24 H22 F3 N5 O2 c1cc(cc(c1....
218 3R1N - 05B C22 H21 N5 O3 c1cc2c(cc1....
219 4AU8 ic50 = 551 nM Z3R C11 H8 N2 O2 S3 c1ccc2c(c1....
220 1REJ Ki = 5 nM B1L C20 H22 N2 O5 c1cc(ccc1C....
221 3BWJ ic50 = 2.6 uM ARX C28 H47 N15 O7 [H]/N=C(N)....
222 3AG9 Ki = 9 nM A02 C40 H70 N18 O9 [H]/N=C(N)....
223 3AGL Ki = 16 nM A03 C37 H63 N17 O9 [H]/N=C(N)....
224 1RE8 Ki = 0.3 nM BD2 C27 H26 N2 O6 c1ccc(c(c1....
225 2VZ6 - FEF C20 H19 N3 O4 c1ccc2c(c1....
226 2Z7Q - ACP C11 H18 N5 O12 P3 c1nc(c2c(n....
227 2Z7R ic50 = 3 nM STU C28 H26 N4 O3 C[C@@]12[C....
228 3QD4 ic50 = 1e-08 M 3Q6 C22 H30 N8 O2 C[C@@H]1C[....
229 1Z5M ic50 = 30 nM LI8 C23 H31 Br N8 O3 CC(C)(C(=O....
230 3RCJ ic50 = 0.8 uM 3RC C16 H13 N5 c1ccc(cc1)....
231 2PE0 - 39Z C14 H12 N2 O2 CC(c1ccc[n....
232 4CT2 - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
233 3QD0 ic50 = 1e-08 M 3Q4 C24 H26 N8 O C[C@@H]1CC....
234 3ORZ - BI4 C27 H26 N4 O2 C[N@]1CCC[....
235 3HRC - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
236 3ION ic50 = 8 nM 8H1 C28 H27 N5 O3 COc1cc2c3c....
237 2XCH ic50 = 374 nM CKG C22 H25 N7 O c1c2c(nc(n....
238 4AW0 - MJF C18 H15 Cl O5 c1ccc(cc1)....
239 1UU7 ic50 = 14 uM BI2 C27 H26 N4 O2 C[N@@]1CCC....
240 3OTU - BI4 C27 H26 N4 O2 C[N@]1CCC[....
241 3HRF Kd = 10.3 uM P47 C17 H15 Cl O2 c1ccc(cc1)....
242 3QCS ic50 = 1e-08 M 3Q1 C15 H17 N7 O c1cc2c(cc1....
243 3QCX ic50 = 1e-08 M 3Q2 C16 H19 N7 O C[C@@H]1CO....
244 1UU3 ic50 = 0.75 uM LY4 C28 H28 N4 O3 CN(C)C[C@@....
245 1H1W - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
246 3QC4 ic50 = 0.002 uM MP7 C28 H22 F2 N4 O4 c1ccc(cc1)....
247 4AW1 - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
248 3QCY ic50 = 1e-08 M 3Q3 C22 H22 N8 O2 c1ccc(cc1)....
249 1UU8 ic50 = 9 uM BI1 C25 H24 N4 O2 CN(C)CCCn1....
250 4CT1 - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
251 2PE2 - 464 C28 H30 N6 O3 c1cc(cc(c1....
252 3H9O ic50 = 70 nM 9BD C19 H19 N5 O3 COCCOc1cc2....
253 4A07 - AZ7 C17 H13 Cl3 N2 O2 c1cc(ccc1[....
254 4KS7 - X4Z C25 H28 N8 O S Cc1nc2ccsc....
255 4KS8 - B49 C22 H27 F N4 O2 CCN(CC)CCN....
256 4DGO ic50 = 0.57 uM 0JW C10 H10 N2 O3 c1cc(c(cc1....
257 4DGM ic50 = 1.2 uM AGI C15 H10 O5 c1cc(ccc1C....
258 2PVJ Ki = 0.005 uM P44 C19 H21 N7 c1ccc(cc1)....
259 4DGN ic50 = 0.35 uM LU2 C15 H10 O6 c1cc(c(cc1....
260 1M2Q - MNX C13 H7 N O6 c1cc(c2c(c....
261 1OM1 Ki = 0.17 uM IQA C17 H12 N2 O3 c1ccc2c(c1....
262 1ZOH Ki = 0.1 uM K44 C10 H7 Br4 N3 C[N@@]1CCn....
263 1M2R - MNY C14 H10 N2 O4 c1cc(c2c(c....
264 3KXN - K8X C7 H2 I4 N2 c1[nH]c2c(....
265 2PVK Ki = 0.008 uM P45 C19 H14 Cl N7 c1ccc(cc1)....
266 1DAY - GNP C10 H17 N6 O13 P3 c1nc2c(n1[....
267 3SLS - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
268 4AUA ic50 = 7.2 uM 4AU C12 H9 N3 O c1ccc2c(c1....
269 2QHN ic50 = 980 nM 582 C13 H13 N3 O CCN1c2cccc....
270 3TKI ic50 = 0.05 nM S25 C20 H23 N7 O2 S c1cnc(cc1N....
271 2HXQ ic50 = 144 nM 373 C24 H26 N4 O c1ccc2c(c1....
272 2QHM ic50 = 660 nM 7CS C16 H19 N3 O2 CN1[C@H]2C....
273 2R0U ic50 = 1 nM M54 C25 H22 N4 O2 c1cc(cc(c1....
274 3TKH ic50 = 47 nM 07S C23 H27 N7 O2 S c1cc(cnc1)....
275 2HXL ic50 = 12 nM 422 C23 H24 N6 c1cc2c(cc1....
276 2HOG ic50 = 0.3 nM 710 C24 H25 N7 O c1cc2c(cc1....
277 2XK6 - EQH C18 H21 N3 O2 S c1csc(c1C2....
278 2WQO - VGK C21 H20 N2 O5 COc1cc(cc(....
279 2XKE ic50 = 4.2 uM WI2 C17 H20 N4 O3 COc1cccc(c....
280 2XNN - 430 C21 H16 F3 N3 O2 S C[C@H](c1c....
281 2XK7 ic50 = 1.5 uM 30E C21 H28 N4 O5 CC[C@H]1C[....
282 4EQU - G6I C30 H24 F3 N7 O2 Cc1ccc(cc1....
283 2J7T - 274 C28 H30 Cl N5 O4 S Cc1c([nH]c....
284 3GGF - GVD C22 H19 N7 c1ccc2c(c1....
285 3D0E ic50 = 13 nM G93 C21 H27 N7 O3 CCn1c2c(cn....
286 2JDO ic50 = 0.23 uM I5S C20 H22 Cl N3 O3 S c1cc2cnccc....
287 2X39 ic50 = 30 nM X39 C19 H21 Cl N6 O c1cc(ccc1C....
288 3E87 - GLY ARG PRO ARG THR THR SER PHE ALA GLU n/a n/a
289 1O6K - GLY ARG PRO ARG THR THR SER PHE ALA GLU n/a n/a
290 3E88 Ki = 2 nM G96 C24 H27 N7 O3 CCn1c2cc(n....
291 4OBQ ic50 = 0.065 uM 2QT C20 H20 F N5 O c1cc2c(cc1....
292 4U43 Kd = 48 uM 3D8 C11 H9 N5 c1cc(cnc1)....
293 4OBP ic50 = 0.017 uM 2QU C12 H8 F N5 c1cc(nc2c1....
294 4OBO ic50 = 0.077 uM 2QV C14 H10 Cl N3 c1cc(cc(c1....
295 4U44 ic50 = 0.008 uM 3D9 C17 H13 N5 c1ccc(cc1)....
296 3DAK - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
297 4NW5 ic50 = 0.02 uM 2NR C23 H21 F N2 O5 COc1cccc(c....
298 4EL9 - AFE C21 H20 O10 C[C@H]1[C@....
299 4NUS ic50 = 0.005 uM 2NK C22 H21 F2 N3 O CN1CCN(CC1....
300 4NW6 ic50 = 0.004 uM 2NS C23 H20 N4 O4 COc1cc(cc(....
301 4GRB ic50 = 17 nM 0XG C19 H18 N4 O4 S CN(C)C(=O)....
302 2YIT ic50 = 0.29 nM YIT C21 H24 N6 O2 CCC/C(=NNC....
303 2W0J ic50 = 240 nM ZAT C19 H24 N10 O [H]/N=C(N)....
304 2W7X ic50 = 138 nM D1A C18 H17 N7 O3 [H]/N=C(N)....
305 4A9U - A9U C27 H28 N4 O2 c1ccc(cc1)....
306 2XK9 ic50 = 0.03 nM XK9 C18 H17 N7 O4 C/C(=NNC(=....
307 2YCS ic50 = 1.36 nM NXP C18 H18 N6 O C/C(=NNC(=....
308 2YCF ic50 = 0.7 nM YCF C19 H24 N10 O3 [H]/N=C(N/....
309 2WTI ic50 = 0.092 uM WTI C18 H15 N3 O3 S c1cc(ccc1c....
310 2YIR ic50 = 0.17 nM YIR C20 H19 N7 O3 [H]/N=C(N)....
311 2XBJ ic50 = 0.86 uM XBJ C23 H27 F N4 O4 CC(C)([C@@....
312 4BDI ic50 = 227.7 uM HAU C14 H19 N3 O2 Cc1ccc(nc1....
313 2XM9 ic50 = 0.009 uM LWH C21 H20 N6 O c1ccc2c(c1....
314 2YCR ic50 = 69.6 nM HCW C23 H28 N10 O C/C(=NNC1=....
315 2YIQ ic50 = 12.67 nM YIQ C20 H19 N7 O C/C(=NNC(=....
316 2WTJ ic50 = 0.7 uM WTJ C16 H20 N4 O3 S CN(C)CCNC(....
317 2CN5 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
318 4FII - ARG PRO LYS PRO LEU VAL ASP PRO n/a n/a
319 4JDK - ARG ARG ARG ARG SER TRP TYR n/a n/a
320 4JDI - ARG ARG ARG ARG SER TRP TYR n/a n/a
321 3A7H - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
322 3A7J - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
323 3A7I - ADE C5 H5 N5 c1[nH]c2c(....
324 1U5R - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
325 3EQC - AGS C10 H16 N5 O12 P3 S c1nc(c2c(n....
326 3EQH - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
327 3EQI - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
328 2J51 - DKI C15 H13 F2 N7 O2 S2 c1cc(c(c(c....
329 2UV2 - GVD C22 H19 N7 c1ccc2c(c1....
330 2JFL - DKI C15 H13 F2 N7 O2 S2 c1cc(c(c(c....
331 4FG9 - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
332 4FG8 - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
333 4JQE - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
334 1QL6 - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
335 1PHK - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
336 2F57 - 23D C19 H24 Cl N7 CCn1cnc2c1....
337 1XJD Ki = 0.33 nM STU C28 H26 N4 O3 C[C@@]12[C....
338 3A62 - STU C28 H26 N4 O3 C[C@@]12[C....
339 3WF9 ic50 = 567 nM FS7 C24 H25 N3 O5 S C[C@H]1CCc....
340 3WF8 ic50 = 232 nM F76 C23 H23 N3 O5 S c1ccc2c(c1....
341 4L3L - 5FI C19 H21 F3 N6 CCc1cncnc1....
342 3WE4 ic50 = 15 nM 5FI C19 H21 F3 N6 CCc1cncnc1....
343 3WF7 ic50 = 206 nM FS9 C18 H17 F3 N6 O c1cc(cc(c1....
344 4L3J - 5FI C19 H21 F3 N6 CCc1cncnc1....
345 3WF6 ic50 = 33 nM FZ9 C18 H16 N6 c1ccc2c(c1....
346 4OTI ic50 = 43 nM MI1 C16 H20 N6 O C[C@@H]1CC....
347 2VN9 - GVD C22 H19 N7 c1ccc2c(c1....
348 4EJN ic50 = 0.005 uM 0R4 C33 H26 F N7 O2 CC(=O)Nc1c....
349 2V7O - DRN C25 H23 N5 O2 S [H]/N=C(/N....
350 2WEI ic50 = 3.4 nM VGG C17 H21 N5 Cc1cccc(c1....
351 3CQW ic50 = 42 nM CQW C12 H11 Cl N6 c1c(c2c([n....
352 3MV5 ic50 = 180 nM XFE C11 H15 N5 Cc1c[nH]c2....
353 3QKL - SMR C29 H40 N4 O5 S CCOCC[N@@]....
354 4GV1 ic50 = 3 nM 0XZ C21 H25 Cl N6 O2 c1cc(ccc1[....
355 3QKM ic50 = 0.038 uM SM9 C31 H43 N5 O4 S CCOCCN(C[C....
356 3MVH ic50 = 0.5 nM WFE C20 H22 F2 N6 O CCc1c[nH]c....
357 3CQU ic50 = 151 nM CQU C15 H13 N7 Cc1[nH]c(n....
358 3Q53 - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
359 4O0R Ki = 0.036 uM X4Z C25 H28 N8 O S Cc1nc2ccsc....
360 4EQC ic50 = 0.008 uM XR1 C29 H28 Cl N7 O S CCN1c2c(cn....
361 3FY0 ic50 = 1090 nM DW1 C23 H13 N3 O4 Ru C1=CC(C=C1....
362 3FXZ ic50 = 130 nM FLL C30 H18 Cl F N5 O4 Ru c1ccc(cc1)....
363 3Q4Z - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
364 3GC0 - AMP C10 H14 N5 O7 P c1nc(c2c(n....
365 3MFU - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
366 3C0I - 3AM C10 H14 N5 O7 P c1nc(c2c(n....
367 3MFS - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
368 3MFR - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
369 3TXO ic50 = 9 nM 07U C17 H19 N5 CC(C)(CNc1....
370 4OTH ic50 = 9 nM DRN C25 H23 N5 O2 S [H]/N=C(/N....
371 2J90 - IZA C18 H16 F N3 O CC(C)(C)c1....
372 3BHY - 7CP C18 H18 Cl2 N4 O Cn1c2c(ccc....
373 1V0P ic50 = 0.13 uM PVB C20 H25 Cl N6 O3 CC(C)[C@H]....
374 1V0O ic50 = 5.5 uM INR C16 H10 N2 O5 S c1ccc2c(c1....
375 4NJD ic50 = 0.79 uM NJD C21 H20 N8 O COc1nc(nc(....
376 4APP Ki = 0.064 uM N53 C33 H36 N6 O3 CC1(c2c(c(....
377 4O0X Ki = 0.068 uM 2OQ C19 H20 N6 O Cc1nc2ccc(....
378 2X4Z Ki = 18.7 nM X4Z C25 H28 N8 O S Cc1nc2ccsc....
379 4O0Y Ki = 0.06 uM 2OO C17 H19 N7 O CCNc1nc2cc....
380 2CDZ - 23D C19 H24 Cl N7 CCn1cnc2c1....
381 3A8W - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
382 3AQV - TAK C24 H25 N5 O c1cc(ccc1c....
383 3WAR - NIO C6 H5 N O2 c1cc(cnc1)....
384 2YAB - AMP C10 H14 N5 O7 P c1nc(c2c(n....
385 2YAA - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: ATP; Similar ligands found: 351
No: Ligand ECFP6 Tc MDL keys Tc
1 ATP 1 1
2 AQP 0.985507 1
3 5FA 0.985507 1
4 B4P 0.927536 0.971831
5 AP5 0.927536 0.971831
6 BA3 0.913043 0.971831
7 ADP 0.9 1
8 A2D 0.884058 0.971831
9 AGS 0.84 0.945946
10 SAP 0.84 0.945946
11 25L 0.809524 0.985915
12 APR 0.802632 0.971831
13 AR6 0.802632 0.971831
14 M33 0.8 0.958333
15 TAT 0.794872 0.958904
16 ACQ 0.794872 0.972222
17 AD9 0.792208 0.972222
18 ACP 0.789474 0.972222
19 A 0.788732 0.971429
20 AMP 0.788732 0.971429
21 ANP 0.772152 0.972222
22 ADX 0.753247 0.873418
23 CA0 0.753247 0.945205
24 A22 0.746988 0.985915
25 50T 0.74359 0.958333
26 PRX 0.734177 0.893333
27 APC 0.734177 0.958904
28 ABM 0.733333 0.917808
29 ATF 0.731707 0.958904
30 ITT 0.730769 0.943662
31 ADQ 0.729412 0.945205
32 AMP MG 0.72 0.891892
33 A12 0.714286 0.958904
34 AP2 0.714286 0.958904
35 A1R 0.709302 0.907895
36 SRA 0.706667 0.918919
37 5AL 0.698795 0.931507
38 OAD 0.693182 0.945205
39 ADP MG 0.6875 0.905405
40 AU1 0.6875 0.972222
41 SRP 0.682353 0.906667
42 G5P 0.680851 0.921053
43 ADP BEF 0.679012 0.881579
44 BEF ADP 0.679012 0.881579
45 25A 0.678161 0.971831
46 3OD 0.677778 0.945205
47 4AD 0.670455 0.92
48 G3A 0.670213 0.921053
49 00A 0.662921 0.883117
50 RBY 0.662651 0.932432
51 ADV 0.662651 0.932432
52 ADP PO3 0.662651 0.943662
53 BIS 0.659341 0.933333
54 GTA 0.65625 0.886076
55 ATP MG 0.654762 0.905405
56 UP5 0.653061 0.92
57 AMO 0.651685 0.932432
58 PAJ 0.651685 0.884615
59 2A5 0.650602 0.918919
60 MAP 0.647727 0.945946
61 3AT 0.647059 0.971831
62 AHX 0.644444 0.896104
63 DLL 0.644444 0.931507
64 PAP 0.642857 0.985714
65 ATR 0.642857 0.971429
66 PTJ 0.641304 0.896104
67 SON 0.634146 0.932432
68 A4P 0.633663 0.843373
69 ALF ADP 0.632184 0.87013
70 ADP ALF 0.632184 0.87013
71 PR8 0.630435 0.85
72 LAD 0.630435 0.860759
73 AFH 0.628866 0.884615
74 GAP 0.627907 0.893333
75 DTP 0.627907 0.905405
76 ANP MG 0.625 0.894737
77 ADP VO4 0.625 0.931507
78 TXA 0.623656 0.932432
79 NB8 0.623656 0.896104
80 ME8 0.623656 0.839506
81 FYA 0.623656 0.905405
82 1ZZ 0.623656 0.839506
83 T5A 0.621359 0.841463
84 RAB 0.619718 0.84507
85 XYA 0.619718 0.84507
86 ADN 0.619718 0.84507
87 AP0 0.607843 0.896104
88 FA5 0.604167 0.906667
89 YAP 0.604167 0.894737
90 NXX 0.60396 0.932432
91 NAI 0.60396 0.907895
92 TXD 0.60396 0.907895
93 NAX 0.60396 0.873418
94 DND 0.60396 0.932432
95 ADP BMA 0.602151 0.918919
96 A2R 0.6 0.985915
97 XAH 0.597938 0.839506
98 DAL AMP 0.593407 0.905405
99 AOC 0.592593 0.821918
100 DDS 0.590909 0.878378
101 139 0.590476 0.873418
102 CNA 0.584906 0.932432
103 6AD 0.58427 0.909091
104 5AS 0.583333 0.77907
105 5N5 0.581081 0.819444
106 4TC 0.576923 0.896104
107 ADJ 0.575472 0.851852
108 A4D 0.573333 0.819444
109 5CD 0.573333 0.805556
110 RGT 0.571429 0.958904
111 A3P 0.571429 0.971429
112 LAQ 0.568627 0.839506
113 YLP 0.563107 0.819277
114 UPA 0.561905 0.907895
115 AV2 0.56044 0.917808
116 COD 0.559633 0.811765
117 3AM 0.555556 0.929577
118 ATP A A A 0.555556 0.930556
119 A2P 0.552941 0.957143
120 TYM 0.552381 0.906667
121 NA7 0.552083 0.958904
122 EP4 0.551282 0.753247
123 MYR AMP 0.55102 0.817073
124 PPS 0.549451 0.873418
125 YLB 0.54717 0.819277
126 YLC 0.54717 0.839506
127 DAT 0.545455 0.905405
128 NAD 0.545455 0.931507
129 G5A 0.544444 0.77907
130 DTA 0.544304 0.786667
131 M2T 0.544304 0.734177
132 3DH 0.54321 0.773333
133 128 0.542857 0.776471
134 AHZ 0.538462 0.817073
135 GTP 0.537634 0.92
136 SSA 0.537634 0.8
137 MTA 0.5375 0.773333
138 IOT 0.537037 0.831325
139 A3D 0.535714 0.918919
140 7MD 0.533981 0.8625
141 AR6 AR6 0.533981 0.917808
142 YLA 0.53211 0.819277
143 IMO 0.529412 0.929577
144 AMP DBH 0.529412 0.893333
145 TAD 0.528846 0.884615
146 AYB 0.527273 0.809524
147 A5A 0.526882 0.807229
148 TSB 0.526316 0.819277
149 EAD 0.525424 0.873418
150 2AM 0.52439 0.943662
151 V3L 0.521739 0.971831
152 AVV 0.520833 0.896104
153 BTX 0.517857 0.841463
154 NAE 0.517241 0.894737
155 52H 0.515789 0.77907
156 54H 0.515789 0.788235
157 VMS 0.515789 0.788235
158 NSS 0.515464 0.8
159 BT5 0.513274 0.831325
160 NAQ 0.512821 0.871795
161 ZAS 0.511905 0.766234
162 A3N 0.511628 0.786667
163 53H 0.510417 0.77907
164 5CA 0.510417 0.8
165 ARU 0.510204 0.860759
166 LA8 ALF 3PG 0.509259 0.8375
167 AF3 ADP 3PG 0.509259 0.8375
168 ALF ADP 3PG 0.509259 0.8375
169 ZID 0.508475 0.918919
170 P1H 0.508197 0.851852
171 OVE 0.505882 0.905405
172 S4M 0.505747 0.666667
173 LPA AMP 0.504673 0.817073
174 7MC 0.504587 0.841463
175 DSZ 0.5 0.8
176 MAO 0.5 0.759036
177 DZD 0.5 0.884615
178 LSS 0.5 0.761364
179 DSH 0.5 0.725
180 FB0 0.5 0.804598
181 P5A 0.5 0.744444
182 NDE 0.495935 0.932432
183 N0B 0.495798 0.819277
184 YLY 0.495726 0.809524
185 M24 0.495726 0.85
186 NJP 0.495575 0.945946
187 NVA LMS 0.494949 0.761364
188 MGP 0.494737 0.884615
189 6C6 0.494624 0.881579
190 NAJ PZO 0.491379 0.848101
191 0WD 0.491228 0.921053
192 LEU LMS 0.49 0.761364
193 6FA 0.488189 0.841463
194 5AD 0.486842 0.746479
195 GSU 0.485149 0.77907
196 KAA 0.485149 0.752809
197 A3G 0.482759 0.8
198 NEC 0.482759 0.746667
199 ODP 0.482456 0.909091
200 NAD IBO 0.482456 0.87013
201 FAS 0.48062 0.851852
202 FAD 0.48062 0.851852
203 FDA 0.480315 0.833333
204 N6P 0.48 0.915493
205 2SA 0.479167 0.932432
206 GP3 0.478723 0.921053
207 G A A A 0.478261 0.871795
208 SFG 0.478261 0.75
209 4TA 0.478261 0.807229
210 NDP 0.477876 0.921053
211 NPW 0.477876 0.886076
212 NDC 0.47619 0.871795
213 YSA 0.47619 0.77907
214 MGO 0.474227 0.860759
215 TXP 0.473684 0.921053
216 6IA 0.473684 0.8375
217 NZQ 0.473684 0.909091
218 GDP 0.473684 0.92
219 A7D 0.472527 0.776316
220 SFD 0.469231 0.734043
221 A5D 0.468085 0.786667
222 SA8 0.468085 0.707317
223 12D 0.46789 0.785714
224 PGS 0.467391 0.883117
225 MHZ 0.467391 0.697674
226 DA 0.465909 0.878378
227 D5M 0.465909 0.878378
228 GGZ 0.464646 0.825
229 SAH 0.463158 0.74359
230 SAI 0.463158 0.734177
231 NAJ PYZ 0.46281 0.85
232 FAY 0.462687 0.8625
233 PO4 PO4 A A A A PO4 0.460784 0.902778
234 AAM 0.460674 0.971429
235 RFL 0.459259 0.821429
236 SMM 0.459184 0.686047
237 AMZ 0.458824 0.916667
238 C2R 0.458824 0.90411
239 SAM 0.458333 0.690476
240 A3S 0.456522 0.810811
241 FNK 0.455224 0.804598
242 AAT 0.453608 0.707317
243 EEM 0.453608 0.690476
244 AIR 0.451219 0.901408
245 GSP 0.45 0.873418
246 DCA 0.45 0.823529
247 ETB 0.45 0.833333
248 NIA 0.448276 0.822785
249 AMP NAD 0.447154 0.881579
250 A3T 0.446809 0.821918
251 A A A 0.446602 0.905405
252 K15 0.446602 0.682353
253 PUA 0.446281 0.884615
254 6K6 0.445545 0.930556
255 GEK 0.445545 0.7375
256 S7M 0.444444 0.690476
257 1DG 0.443548 0.921053
258 DG1 0.443548 0.921053
259 Z5A 0.443548 0.77907
260 COA 0.442623 0.823529
261 WSA 0.442478 0.788235
262 8BR 0.43956 0.906667
263 101 0.438202 0.878378
264 IDP 0.4375 0.918919
265 NAP 0.435484 0.945205
266 APU 0.434783 0.894737
267 A U 0.434783 0.87013
268 PA7 0.434783 0.708861
269 7RP 0.433333 0.928571
270 A6D 0.432692 0.722892
271 J7V 0.432 0.833333
272 AMX 0.432 0.833333
273 CAO 0.432 0.795455
274 30N 0.432 0.752688
275 COS 0.432 0.804598
276 TAP 0.432 0.907895
277 V1N 0.431193 0.917808
278 P5F 0.429577 0.823529
279 NA0 0.428571 0.932432
280 SCO 0.428571 0.823529
281 7RA 0.428571 0.957747
282 CMX 0.428571 0.823529
283 GAV 0.427184 0.884615
284 0UM 0.427184 0.698795
285 QQY 0.426966 0.815789
286 1RB 0.426966 0.885714
287 ACK 0.426966 0.861111
288 GCP 0.425743 0.896104
289 G1R 0.425743 0.907895
290 ACO 0.425197 0.795455
291 FCX 0.425197 0.795455
292 FAM 0.425197 0.804598
293 GNH 0.424242 0.907895
294 F2N 0.423611 0.813953
295 GDC 0.422018 0.884615
296 GDD 0.422018 0.884615
297 GKE 0.422018 0.884615
298 HAX 0.421875 0.804598
299 3AD 0.421687 0.805556
300 GNP 0.421569 0.896104
301 FA9 0.42069 0.864198
302 TM1 0.420561 0.77381
303 2MC 0.419847 0.769231
304 FYN 0.418605 0.823529
305 26A 0.416667 0.763158
306 NHD 0.416667 0.905405
307 2VA 0.416667 0.8
308 QQX 0.41573 0.805195
309 OXK 0.415385 0.804598
310 SOP 0.415385 0.804598
311 CA6 0.415385 0.729167
312 COK 0.415385 0.804598
313 MCD 0.415385 0.804598
314 YE1 0.413534 0.813953
315 RMB 0.413043 0.873239
316 FAI 0.413043 0.916667
317 CO6 0.412214 0.804598
318 NMX 0.412214 0.76087
319 1VU 0.412214 0.795455
320 CMC 0.412214 0.804598
321 ANZ 0.410714 0.8
322 SCA 0.410448 0.804598
323 PLP AAD 0.409836 0.741573
324 SCD 0.409091 0.823529
325 CAJ 0.409091 0.804598
326 NVA 2AD 0.408163 0.74359
327 D3Y 0.407767 0.789474
328 NOS 0.407407 0.791667
329 U G A 0.407407 0.839506
330 CC5 0.407407 0.816901
331 KH3 0.40708 0.674419
332 SLU 0.406504 0.770115
333 5GP 0.40625 0.906667
334 G 0.40625 0.906667
335 3HC 0.406015 0.813953
336 1HE 0.406015 0.786517
337 MLC 0.406015 0.804598
338 GTG 0.405405 0.886076
339 NMN AMP PO4 0.404959 0.87013
340 3D1 0.404762 0.773333
341 3L1 0.404762 0.773333
342 CMP 0.404255 0.901408
343 2BA 0.404255 0.915493
344 MCA 0.402985 0.795455
345 CAA 0.402985 0.813953
346 3NZ 0.401869 0.782051
347 G2R 0.401869 0.884615
348 2CP 0.4 0.795455
349 ZZB 0.4 0.77381
350 MC4 0.4 0.76087
351 2FA 0.4 0.813333
Similar Binding Sites
Pocket no: 1; Query (leader) PDB : 2XMY; Ligand: CDK; Similar sites found: 549
This union binding pocket (no: 1) in the query (biounit: 2xmy.bio1) has 50 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc)
1 2XMY CDK 5.312e-23 1
2 2BPM 529 1.624e-08 0.535
3 3RWP ABQ 7.14e-08 0.53043
4 4NWM 2P5 3.167e-08 0.52045
5 3E8N ATP 2.326e-08 0.51896
6 2JLD AG1 1.267e-09 0.51242
7 2WTV ZZL 4.014e-07 0.50826
8 4NW6 2NS 8.664e-10 0.50612
9 2GU8 796 5.716e-07 0.50585
10 3IOK 1P6 3.76e-08 0.50511
11 3THB 3TA 5.721e-09 0.49765
12 4WHZ 3NL 1.601e-06 0.49502
13 3LXK MI1 1.482e-09 0.49243
14 2JDR GLY 1.415e-06 0.4887
15 4C2V YJA 7.76e-09 0.48795
16 1XKK FMM 1.117e-0