Receptor
PDB id Resolution Class Description Source Keywords
4BCN 2.1 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 CYCLIN-INHIBITOR STRUCTURE-BASED DRUG 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
T9N C:1296;
A:1299;
Valid;
Valid;
none;
none;
Ki = 0.012 uM
338.387 C16 H14 N6 O S Cc1c(...
SO4 D:1432;
B:1433;
Invalid;
Invalid;
none;
none;
submit data
96.063 O4 S [O-]S...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4BCN 2.1 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 CYCLIN-INHIBITOR STRUCTURE-BASED DRUG 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 14 families.
1 4BCN Ki = 0.012 uM T9N C16 H14 N6 O S Cc1c(sc(n1....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 12 families.
1 4BCN Ki = 0.012 uM T9N C16 H14 N6 O S Cc1c(sc(n1....
50% Homology Family (9)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 6 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 = 23 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
Ligand no: 1; Ligand: T9N; Similar ligands found: 5
No: Ligand ECFP6 Tc MDL keys Tc
1 T9N 1 1
2 T3E 0.691358 0.6
3 TJF 0.606383 0.614286
4 T3C 0.583333 0.61194
5 T6Q 0.56 0.608696
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4BCN; Ligand: T9N; Similar sites found with APoc: 50
This union binding pocket(no: 1) in the query (biounit: 4bcn.bio1) has 17 residues
No: Leader PDB Ligand Sequence Similarity
1 6G34 5ID 4.66667
2 5VC5 96M 24.9135
3 3PP0 03Q 31.6667
4 4E93 GUI 32.6667
5 1U59 STU 32.7526
6 6NSP L0P 32.9966
7 3UIM ANP 33
8 3LXK MI1 33.6667
9 4YZN 4K5 33.7979
10 5NKB 8ZT 34
11 5WO4 B7V 34.3333
12 5WO4 B7V 34.3333
13 4OH4 ANP 34.3333
14 5LPZ ADP 34.3333
15 5WNL STU 34.3333
16 3TKI S25 34.6667
17 3LXN MI1 34.6667
18 1U5R ATP 34.6667
19 5LPB ADP 34.7973
20 5U6C 7YS 35
21 5U6C 7YS 35
22 3SRV S19 35.0181
23 3PLS ANP 36.2416
24 4N70 2HX 36.6667
25 3RI1 3RH 37
26 4NW6 2NS 39
27 2Z7R STU 39.3333
28 4WNP 3RJ 40.4181
29 4WNP 3RJ 40.4181
30 4WNP 3RJ 40.4181
31 4WNP 3RJ 40.4181
32 5VCV 1N1 41
33 4UXL 5P8 41.6667
34 4TWP AXI 42.0664
35 4TWP AXI 42.0664
36 5N87 N66 42.3333
37 6E2O S0L 42.7119
38 3RWP ABQ 43.6667
39 3RWP ABQ 43.6667
40 2OFV 242 44.4043
41 3MVH WFE 44.6667
42 2JDR GLY ARG PRO ARG THR THR SER PHE ALA GLU 46
43 2JDR L20 46
44 1XJD STU 46.3333
45 3GGF GVD 46.6667
46 3GGF GVD 46.6667
47 6QF4 ADP 47
48 6CMJ F6J 48.6667
49 2WU6 DKI 49.3333
50 4IJP 1EH 49.3333
Pocket No.: 2; Query (leader) PDB : 4BCN; Ligand: T9N; Similar sites found with APoc: 53
This union binding pocket(no: 2) in the query (biounit: 4bcn.bio2) has 18 residues
No: Leader PDB Ligand Sequence Similarity
1 6G34 5ID 4.66667
2 6JKM ADP 24.6667
3 5VC5 96M 24.9135
4 1U59 STU 32.7526
5 6NSP L0P 32.9966
6 4CLI 5P8 33
7 3DLS ADP 33.3333
8 3DLS ADP 33.3333
9 4U44 3D9 33.6667
10 2F2U M77 34
11 2F2U M77 34
12 5WNL STU 34.3333
13 5WNL STU 34.3333
14 6F3G CJN 34.5763
15 3LXN MI1 34.6667
16 4X7Q 3YR 34.6667
17 5LPB ADP 34.7973
18 5U6C 7YS 35
19 5U6C 7YS 35
20 3SRV S19 35.0181
21 4F4P 0SB 35.5311
22 5HVJ ANP 36.3333
23 4N70 2HX 36.6667
24 3RI1 3RH 37
25 4WB6 ATP 37.6667
26 4NW6 2NS 39
27 3M2W L8I 39.1304
28 2Z7R STU 39.3333
29 3E8N VRA 39.6667
30 3E8N ATP 39.6667
31 4WNP 3RJ 40.4181
32 4WNP 3RJ 40.4181
33 4WNP 3RJ 40.4181
34 5VCV 1N1 41
35 4UXL 5P8 41.6667
36 4TWP AXI 42.0664
37 4TWP AXI 42.0664
38 3RWP ABQ 43.6667
39 3RWP ABQ 43.6667
40 2V7O DRN 44.3333
41 2VN9 GVD 45
42 2VN9 GVD 45
43 4BFM ANP 45
44 2JDR GLY ARG PRO ARG THR THR SER PHE ALA GLU 46
45 2JDR L20 46
46 1XJD STU 46.3333
47 3GGF GVD 46.6667
48 3GGF GVD 46.6667
49 3GGF GVD 46.6667
50 3GGF GVD 46.6667
51 6QF4 ADP 47
52 2ZV2 609 47.651
53 6CMJ F6J 48.6667
54 5DH3 5BS 50
APoc FAQ
Feedback