Receptor
PDB id Resolution Class Description Source Keywords
1pxo 1.96 Å EC: 2.7.11.22 HUMAN CYCLIN DEPENDENT KINASE 2 COMPLEXED WITH THE INHIBITOR [4-(2-AMINO-4-METHYL-THIAZOL-5-YL)-PYRIMIDIN-2- Y L]-(3-NITRO-PHENYL)-AMINE HOMO SAPIENS PROTEIN KINASE CELL CYCLE PHOSPHORYLATION CELL DIVISION MITOSIS INHIBITION TRANSFERASE SERINE/THREONINE-PROTEIN KINASE ATP-BINDING 3D-STRUCTURE.
Ref.: 2-ANILINO-4-(THIAZOL-5-YL)PYRIMIDINE CDK INHIBITORS: SYNTHESIS, SAR ANALYSIS, X-RAY CRYSTALLOGRAPHY, AND BIOLOGICAL ACTIVITY. J.MED.CHEM. V. 47 1662 2004
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data Chemaxon Viewer Molecular Weight (Da) Formula SMILES
CK7 A:500;
 Valid;
 Atoms found LESS than expected: % Diff = 0;
 Ki = 2 nM 328.349 C14 H12 N6 O2 S Cc1c(...
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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....
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