Receptor
PDB id Resolution Class Description Source Keywords
4Y72 2.3 Å EC: 2.7.11.22 HUMAN CDK1/CYCLINB1/CKS2 WITH INHIBITOR HOMO SAPIENS CDK1 CYCLINB1 CKS2 INHIBITOR TRANSFERASE
Ref.: CDK1 STRUCTURES REVEAL CONSERVED AND UNIQUE FEATURE ESSENTIAL CELL CYCLE CDK. NAT COMMUN V. 6 6769 2015
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
LZ9 A:301;
Valid;
none;
ic50 = 10 nM
360.29 C17 H11 F3 N4 O2 c1cc(...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5HQ0 2.3 Å EC: 2.7.11.22 TERNARY COMPLEX OF HUMAN PROTEINS CDK1, CYCLIN B AND CKS2, B INHIBITOR HOMO SAPIENS CDK1 CYCLIN B CKS2 CELL-CYCLE PROTEIN KINASE INHIBITORTRANSFERASE
Ref.: CDK1 STRUCTURES REVEAL CONSERVED AND UNIQUE FEATURE ESSENTIAL CELL CYCLE CDK. NAT COMMUN V. 6 6769 2015
Members (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 17 families.
1 5LQF - 4SP C18 H22 N6 O3 S c1cc(ccc1N....
2 4Y72 ic50 = 10 nM LZ9 C17 H11 F3 N4 O2 c1cc(c(c(c....
3 6GU2 Kd = 1600 nM F9Z C21 H20 Cl N O5 CN1CC[C@@H....
4 5HQ0 ic50 = 10 nM LZ9 C17 H11 F3 N4 O2 c1cc(c(c(c....
70% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 14 families.
1 5LQF - 4SP C18 H22 N6 O3 S c1cc(ccc1N....
2 4Y72 ic50 = 10 nM LZ9 C17 H11 F3 N4 O2 c1cc(c(c(c....
3 6GU2 Kd = 1600 nM F9Z C21 H20 Cl N O5 CN1CC[C@@H....
4 5HQ0 ic50 = 10 nM LZ9 C17 H11 F3 N4 O2 c1cc(c(c(c....
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: LZ9; Similar ligands found: 6
No: Ligand ECFP6 Tc MDL keys Tc
1 LZ9 1 1
2 LZ8 0.666667 0.978723
3 LZ7 0.66129 0.9375
4 LZA 0.589041 0.783333
5 LZD 0.544304 0.783333
6 LZE 0.402439 0.754098
Similar Ligands (3D)
Ligand no: 1; Ligand: LZ9; Similar ligands found: 8
No: Ligand Similarity coefficient
1 ZRM 0.8834
2 L0F 0.8827
3 DJ9 0.8778
4 1OA 0.8762
5 75X 0.8735
6 3O0 0.8683
7 YM7 0.8669
8 3U5 0.8625
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5HQ0; Ligand: LZ9; Similar sites found with APoc: 55
This union binding pocket(no: 1) in the query (biounit: 5hq0.bio1) has 22 residues
No: Leader PDB Ligand Sequence Similarity
1 6JKM ADP 24.8344
2 6VRF ADP 25.4181
3 4OUC 5ID 29.6919
4 6G34 5ID 29.6919
5 4OH4 ANP 31.1258
6 5LPB ADP 31.7568
7 3DLS ADP 32.4503
8 3DLS ADP 32.4503
9 3LXK MI1 34.4371
10 5WNL STU 34.7682
11 3IOK 1P6 35.0993
12 1BYG STU 36.6906
13 2Z7R STU 36.755
14 3V8S 0HD 37.0861
15 3V8S 0HD 37.0861
16 3V8S 0HD 37.0861
17 3V8S 0HD 37.0861
18 1U5R ATP 37.4172
19 3LXN MI1 37.7483
20 6F3G CJN 38.3051
21 2ZV2 609 38.4106
22 4NW6 2NS 38.7417
23 3M2W L8I 38.796
24 3SRV S19 40.4332
25 1JPA ANP 40.7285
26 4WNP 3RJ 42.1603
27 4WNP 3RJ 42.1603
28 5WO4 B7V 43.0464
29 5AX9 4KT 43.7086
30 2VZ6 FEF 43.7086
31 5AX9 4KT 43.7086
32 1PHK ATP 43.9597
33 5N87 N66 44.0397
34 2VN9 GVD 44.186
35 2VN9 GVD 44.186
36 6QF4 ADP 44.3709
37 3RWP ABQ 44.3709
38 3RWP ABQ 44.3709
39 3TKI S25 44.702
40 6QAV HVH 45
41 6QAV HVH 45
42 6QAV HVH 45
43 6QAV HVH 45
44 4JR7 GNP 45.0331
45 6FYV 3NG 45.3642
46 3GQI ACP 45.6954
47 1XJD STU 46.0265
48 5JZJ AN2 46.1279
49 3TXO 07U 46.3576
50 3TXO 07U 46.3576
51 4IJP 1EH 46.6887
52 4IJP 1EH 46.6887
53 3GGF GVD 47.8405
54 5X8I SQZ 49.0066
55 6G33 5ID 49.0066
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