Receptor
PDB id Resolution Class Description Source Keywords
5L2T 2.37 Å EC: 2.7.11.22 THE X-RAY CO-CRYSTAL STRUCTURE OF HUMAN CDK6 AND RIBOCICLIB. HOMO SAPIENS CYCLIN-DEPENDENT KINASE KINASE INHIBITOR KINASE SELECTIVITTRANSFERASE-TRANSFERASE INHIBITOR COMPLEX
Ref.: SPECTRUM AND DEGREE OF CDK DRUG INTERACTIONS PREDIC CLINICAL PERFORMANCE. MOL.CANCER THER. V. 15 2273 2016
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
6ZZ A:900;
Valid;
none;
submit data
434.537 C23 H30 N8 O CN(C)...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4AUA 2.31 Å EC: 2.7.11.22 LIGANDED X-RAY CRYSTAL STRUCTURE OF CYCLIN DEPENDENT KINASE HOMO SAPIENS TRANSFERASE
Ref.: FRAGMENT-BASED DISCOVERY OF 7-AZABENZIMIDAZOLES AS HIGHLY SELECTIVE, AND ORALLY ACTIVE CDK4/6 INHIBITO ACS MED CHEM LETT V. 3 445 2012
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 17 families.
1 5L2T - 6ZZ C23 H30 N8 O CN(C)C(=O)....
2 5L2S - 6ZV C27 H32 F2 N8 CCN1CCN(CC....
3 4AUA ic50 = 7.2 uM 4AU C12 H9 N3 O c1ccc2c(c1....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 14 families.
1 5L2T - 6ZZ C23 H30 N8 O CN(C)C(=O)....
2 5L2S - 6ZV C27 H32 F2 N8 CCN1CCN(CC....
3 4AUA ic50 = 7.2 uM 4AU C12 H9 N3 O c1ccc2c(c1....
50% Homology Family (80)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 8 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 Kd = 0.3 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 H11 Br N4 O3 S c1cc(ccc1N....
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 = 0.07 uM CK6 C15 H15 N5 O S Cc1c(sc(n1....
19 2R3J ic50 = 10 nM SCJ C18 H14 Br N5 c1ccc(cc1)....
20 6Q3F - HEW C5 H5 Br N2 c1cnc(cc1B....
21 3IG7 ic50 = 9 nM EFP C18 H22 N4 O3 CC(=O)NC1C....
22 2VTS ic50 = 0.03 uM LZC C16 H23 N7 CC(C)Nc1cc....
23 1P2A ic50 = 12 nM 5BN C17 H15 F N4 O c1cc([nH]c....
24 2BHE ic50 = 1 uM BRY C16 H9 Br N2 O2 c1ccc2c(c1....
25 3UNK ic50 = 15 uM 0BY C17 H13 Cl N4 O2 c1ccc(c(c1....
26 2VTQ ic50 = 0.14 uM LZA C16 H17 F2 N5 O2 c1cc(c(c(c....
27 2C68 ic50 = 1.8 uM CT6 C18 H15 Br N5 c1cc(cc(c1....
28 3TIZ - 3TI C17 H13 N O2 c1ccc2c(c1....
29 3PXY ic50 = 5.9 uM JWS C10 H11 N5 O2 COc1ccc(c(....
30 2R3M ic50 = 10 nM SCX C19 H17 F2 N7 CCc1cnn2c1....
31 6HOT - CIY C10 H10 O3 COc1cc(ccc....
32 5ORJ - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
33 3MB6 ic50 = 100 nM 01I C16 H8 O6 c1cc2c(cc(....
34 5M4F - 7FC C16 H8 Cl2 O5 c1cc(ccc1C....
35 6A1C - 9NX C17 H15 Br N4 O2 S COc1cc(c(c....
36 6EHU - B5E C25 H24 F3 N3 CCc1ccccc1....
37 5CVH - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
38 3BQC ic50 ~ 2 uM EMO C15 H10 O5 Cc1cc2c(c(....
39 6L22 - E3U C16 H12 O6 c1cc(c(c2c....
40 5N9K Ki = 0.46 nM 8QK C20 H13 Cl2 N O4 COc1ccc(cc....
41 5OTQ - AUH C25 H27 N3 O CCc1ccccc1....
42 5CU2 - 54G C8 H8 O3 Cc1ccc(c(c....
43 5MO5 - 4IH C17 H21 Cl N2 O2 S CS(=O)(=O)....
44 5M4I - 7FC C16 H8 Cl2 O5 c1cc(ccc1C....
45 5MP8 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
46 6HOR - GJK C11 H12 O3 CC(=O)/C=C....
47 4UZH ic50 = 9800 nM JVE C15 H13 F N4 O c1ccc(c(c1....
48 6R49 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
49 6R4A - JRT C17 H17 N3 O c1ccc(cc1)....
50 5OS1 Kd = 494 uM A7H C10 H11 N O S CCOc1ccc2c....
51 2C6E - HPM C28 H31 N7 O4 COc1cc2c(c....
52 3H0Y ic50 = 0.006 uM 48B C23 H17 Cl F N5 O2 c1ccc(c(c1....
53 4B0G ic50 = 0.015 uM VEK C19 H21 Br N8 O Cc1cc(no1)....
54 4JBP ic50 = 41 nM YPH C34 H36 N6 O4 c1ccc(cc1)....
55 3H10 - 97B C30 H25 Cl F2 N6 O CN1CCN(CC1....
56 6VPM - MLA C3 H4 O4 C(C(=O)O)C....
57 5Y9M - NIO C6 H5 N O2 c1cc(cnc1)....
58 7A1B ic50 = 2.36 uM QXW C5 H2 Br2 N4 c1c2c(nc(c....
59 7A2H - QX2 C6 H2 Br3 N3 c1[nH]c2c(....
60 1M2P - HNA C14 H7 N O6 c1cc2c(c(c....
61 1LPU - BEN C7 H8 N2 [H]/N=C(c1....
62 2QC6 ic50 = 0.1 uM G12 C10 H6 Br2 O3 CC1=C(C(=O....
63 4ANM ic50 = 28 nM WUL C15 H14 Br N3 O3 c1cc2c(cc1....
64 1DAW - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
65 4RLK - E91 C21 H14 N2 O2 c1ccc2c(c1....
66 2OXD - K32 C7 H2 Br4 N2 O c12c(c(c(c....
67 1JKL - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
68 3F5G - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
69 5AUZ ic50 = 98 uM GEN C15 H10 O5 c1cc(ccc1C....
70 4FG9 - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
71 5L2T - 6ZZ C23 H30 N8 O CN(C)C(=O)....
72 3GC0 - AMP C10 H14 N5 O7 P c1nc(c2c(n....
73 3MFU - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
74 3C0H - AMP C10 H14 N5 O7 P c1nc(c2c(n....
75 3C0I - 3AM C10 H14 N5 O7 P c1nc(c2c(n....
76 3MFS - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
77 5OMY - 9YE C23 H25 N O3 CC(C)n1c2c....
78 2YAB - AMP C10 H14 N5 O7 P c1nc(c2c(n....
79 2YAA - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
80 4JR7 - GNP C10 H17 N6 O13 P3 c1nc2c(n1[....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 6ZZ; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 6ZZ 1 1
2 YR0 0.443609 0.7125
Similar Ligands (3D)
Ligand no: 1; Ligand: 6ZZ; Similar ligands found: 0
No: Ligand Similarity coefficient
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4AUA; Ligand: 4AU; Similar sites found with APoc: 7
This union binding pocket(no: 1) in the query (biounit: 4aua.bio1) has 20 residues
No: Leader PDB Ligand Sequence Similarity
1 3TKI S25 34.202
2 6Y9R OH8 48.5342
3 2JLD AG1 48.5342
4 2JLD AG1 48.5342
5 6QAV HVH 48.9286
6 6QAV HVH 48.9286
7 6QAV HVH 48.9286
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