Receptor
PDB id Resolution Class Description Source Keywords
4BCM 2.45 Å EC: 2.7.11.22 STRUCTURE OF CDK2 IN COMPLEX WITH CYCLIN A AND A 2-AMINO-4- HETEROARYL-PYRIMIDINE INHIBITOR HOMO SAPIENS TRANSFERASE-CELL CYCLE COMPLEX CDK-CYCLIN COMPLEX STRUCTURDRUG DESIGN
Ref.: COMPARATIVE STRUCTURAL AND FUNCTIONAL STUDIES OF 4-(THIAZOL- 5-YL)-2-(PHENYLAMINO)PYRIMIDINE-5-CARBO CDK9 INHIBITORS SUGGEST THE BASIS FOR ISOTYPE SELEC J.MED.CHEM. V. 56 660 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
SGM B:1433;
D:1429;
Invalid;
Invalid;
none;
none;
submit data
108.159 C3 H8 O2 S C([C@...
T7Z A:1297;
C:1295;
Valid;
Valid;
none;
none;
Ki = 0.123 uM
485.582 C21 H23 N7 O3 S2 Cc1cc...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4BCM 2.45 Å EC: 2.7.11.22 STRUCTURE OF CDK2 IN COMPLEX WITH CYCLIN A AND A 2-AMINO-4- HETEROARYL-PYRIMIDINE INHIBITOR HOMO SAPIENS TRANSFERASE-CELL CYCLE COMPLEX CDK-CYCLIN COMPLEX STRUCTURDRUG DESIGN
Ref.: COMPARATIVE STRUCTURAL AND FUNCTIONAL STUDIES OF 4-(THIAZOL- 5-YL)-2-(PHENYLAMINO)PYRIMIDINE-5-CARBO CDK9 INHIBITORS SUGGEST THE BASIS FOR ISOTYPE SELEC J.MED.CHEM. V. 56 660 2013
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 17 families.
1 4BCM Ki = 0.123 uM T7Z C21 H23 N7 O3 S2 Cc1ccc(cc1....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 14 families.
1 4BCM Ki = 0.123 uM T7Z C21 H23 N7 O3 S2 Cc1ccc(cc1....
50% Homology Family (9)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 8 families.
1 4BCN Ki = 0.012 uM T9N C16 H14 N6 O S Cc1c(sc(n1....
2 4BCM Ki = 0.123 uM T7Z C21 H23 N7 O3 S2 Cc1ccc(cc1....
3 6GUE Kd = 4 nM FB8 C18 H21 N5 O2 S Cc1ncc(n1C....
4 5LQF - 4SP C18 H22 N6 O3 S c1cc(ccc1N....
5 4Y72 ic50 = 10 nM LZ9 C17 H11 F3 N4 O2 c1cc(c(c(c....
6 6GU2 Kd = 1600 nM F9Z C21 H20 Cl N O5 CN1CC[C@@H....
7 5HQ0 ic50 = 10 nM LZ9 C17 H11 F3 N4 O2 c1cc(c(c(c....
8 4BCQ Ki = 0.147 uM TJF C21 H21 N7 O2 S Cc1c(sc(n1....
9 5LMK - 6ZK C25 H19 Br N6 O c1cc(cnc1)....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: T7Z; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 T7Z 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: T7Z; Similar ligands found: 1
No: Ligand Similarity coefficient
1 TJF 0.8644
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4BCM; Ligand: T7Z; Similar sites found with APoc: 40
This union binding pocket(no: 1) in the query (biounit: 4bcm.bio2) has 14 residues
No: Leader PDB Ligand Sequence Similarity
1 5VC5 96M 24.9135
2 4P5Z Q7M 32.2259
3 6LUB EUX 32.2259
4 6KZD DZ6 32.8904
5 3UIM ANP 32.8904
6 6NSP L0P 32.9966
7 5EOB 5QQ 33.2226
8 4AT3 LTI 33.7793
9 5TA6 79D 33.7989
10 5NKB 8ZT 33.887
11 5WO4 B7V 34.2193
12 5WO4 B7V 34.2193
13 4OH4 ANP 34.2193
14 5LPZ ADP 34.2193
15 3TKI S25 34.5515
16 6OVA N9G 34.5515
17 3EKK GS2 35.5482
18 3FC2 IBI 36.1194
19 3PLS ANP 36.2416
20 6LVK EVC 36.5448
21 5USZ SKE 36.6782
22 6PNX ACP 36.8771
23 5IZF 6J9 AZ1 DAR ACA DAR NH2 37.2093
24 2Z7R STU 39.2027
25 4WNP 3RJ 40.4181
26 4WNP 3RJ 40.4181
27 4WNP 3RJ 40.4181
28 4WNP 3RJ 40.4181
29 4UXL 5P8 41.5282
30 2OFV 242 41.8773
31 4TWP AXI 42.0664
32 4TWP AXI 42.0664
33 5N87 N66 42.1927
34 6QAV HVH 42.5
35 3HMO STU 42.5249
36 3HMO STU 42.5249
37 4YZC STU 43.1894
38 3C0G 3AM 48.1728
39 5DEY 59T 49.1582
40 2WU6 DKI 49.1694
Pocket No.: 2; Query (leader) PDB : 4BCM; Ligand: T7Z; Similar sites found with APoc: 23
This union binding pocket(no: 2) in the query (biounit: 4bcm.bio1) has 19 residues
No: Leader PDB Ligand Sequence Similarity
1 6NSP L0P 32.9966
2 1JPA ANP 33.5548
3 5TA6 79D 33.7989
4 7JNT VFA 33.887
5 6F3G CJN 34.5763
6 6F3G CJN 34.5763
7 5HVJ ANP 36.2126
8 4N70 2HX 36.5448
9 1BYG STU 36.6906
10 5IZF 6J9 AZ1 DAR ACA DAR NH2 37.2093
11 2Z7R STU 39.2027
12 4WNP 3RJ 40.4181
13 4WNP 3RJ 40.4181
14 6GCX EUW 40.5797
15 4TWP AXI 42.0664
16 4TWP AXI 42.0664
17 3HMO STU 42.5249
18 3HMO STU 42.5249
19 3RWP ABQ 43.5216
20 3RWP ABQ 43.5216
21 2V7O DRN 44.186
22 2VN9 GVD 44.8505
23 2VN9 GVD 44.8505
APoc FAQ
Feedback