Receptor
PDB id Resolution Class Description Source Keywords
2io6 2.2 Å EC: 2.7.10.2 WEE1 KINASE COMPLEXED WITH INHIBITOR PD330961 HOMO SAPIENS PROTEIN-INHIBITOR COMPLEX TRANSFERASE
Ref.: SYNTHESIS AND STRUCTURE-ACTIVITY RELATIONSHIPS OF N-6 SUBSTITUTED ANALOGUES OF 9-HYDROXY-4-PHENYLPYRROLO[3,4-C]CARBAZOLE-1,3(2H, 6H)-DIONES AS INHIBITORS OF WEE1 AND CHK1 CHECKPOINT KINASES. EUR.J.MED.CHEM. V. 43 1276 2008
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
330 A:901;
 Valid;
 none;
 ic50 = 0.03 uM
416.426 C24 H20 N2 O5 COc1c...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5VC5 1.93 Å EC: 2.7.10.2 CRYSTAL STRUCTURE OF HUMAN WEE1 KINASE DOMAIN IN COMPLEX WIT 166285 HOMO SAPIENS KINASE DOMAIN CELL CYCLE WEE1 TRANSFERASE INHIBITOR TRATRANSFERASE INHIBITOR COMPLEX
Ref.: STRUCTURAL BASIS OF WEE KINASES FUNCTIONALITY AND INACTIVATION BY DIVERSE SMALL MOLECULE INHIBITORS. J. MED. CHEM. V. 60 7863 2017
Members (11)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 32 families.
1 5VC3 Kd = 77.5 nM DB8 C26 H29 Cl2 N5 O3 CN1CCN(CC1....
2 3BI6 ic50 = 15 nM 396 C28 H25 Cl N4 O4 Cn1c2cc(c3....
3 5VD2 - 34W C23 H25 F3 N6 O2 CC(=O)NCC(....
4 1X8B ic50 = 97 nM 824 C20 H12 N2 O3 c1ccc(cc1)....
5 5VC5 Kd = 11 nM 96M C26 H27 Cl2 N5 O2 CCN(CC)CCO....
6 5VC6 Kd = 13.6 nM P48 C25 H32 N8 O CC1(Cc2cnc....
7 5VC4 Kd = 43.7 nM XZN C26 H29 Cl2 N5 O3 CN1CCN(CC1....
8 5V5Y Kd = 13.4 nM 8X7 C27 H32 N8 O2 CC(C)(c1cc....
9 3BIZ ic50 = 58 nM 61E C26 H24 Cl N3 O4 Cn1c2cc(c3....
10 2IN6 ic50 = 0.023 uM 839 C23 H16 N2 O5 c1ccc(cc1)....
11 2IO6 ic50 = 0.03 uM 330 C24 H20 N2 O5 COc1ccccc1....
70% Homology Family (11)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 19 families.
1 5VC3 Kd = 77.5 nM DB8 C26 H29 Cl2 N5 O3 CN1CCN(CC1....
2 3BI6 ic50 = 15 nM 396 C28 H25 Cl N4 O4 Cn1c2cc(c3....
3 5VD2 - 34W C23 H25 F3 N6 O2 CC(=O)NCC(....
4 1X8B ic50 = 97 nM 824 C20 H12 N2 O3 c1ccc(cc1)....
5 5VC5 Kd = 11 nM 96M C26 H27 Cl2 N5 O2 CCN(CC)CCO....
6 5VC6 Kd = 13.6 nM P48 C25 H32 N8 O CC1(Cc2cnc....
7 5VC4 Kd = 43.7 nM XZN C26 H29 Cl2 N5 O3 CN1CCN(CC1....
8 5V5Y Kd = 13.4 nM 8X7 C27 H32 N8 O2 CC(C)(c1cc....
9 3BIZ ic50 = 58 nM 61E C26 H24 Cl N3 O4 Cn1c2cc(c3....
10 2IN6 ic50 = 0.023 uM 839 C23 H16 N2 O5 c1ccc(cc1)....
11 2IO6 ic50 = 0.03 uM 330 C24 H20 N2 O5 COc1ccccc1....
50% Homology Family (11)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 7 families.
1 5VC3 Kd = 77.5 nM DB8 C26 H29 Cl2 N5 O3 CN1CCN(CC1....
2 3BI6 ic50 = 15 nM 396 C28 H25 Cl N4 O4 Cn1c2cc(c3....
3 5VD2 - 34W C23 H25 F3 N6 O2 CC(=O)NCC(....
4 1X8B ic50 = 97 nM 824 C20 H12 N2 O3 c1ccc(cc1)....
5 5VC5 Kd = 11 nM 96M C26 H27 Cl2 N5 O2 CCN(CC)CCO....
6 5VC6 Kd = 13.6 nM P48 C25 H32 N8 O CC1(Cc2cnc....
7 5VC4 Kd = 43.7 nM XZN C26 H29 Cl2 N5 O3 CN1CCN(CC1....
8 5V5Y Kd = 13.4 nM 8X7 C27 H32 N8 O2 CC(C)(c1cc....
9 3BIZ ic50 = 58 nM 61E C26 H24 Cl N3 O4 Cn1c2cc(c3....
10 2IN6 ic50 = 0.023 uM 839 C23 H16 N2 O5 c1ccc(cc1)....
11 2IO6 ic50 = 0.03 uM 330 C24 H20 N2 O5 COc1ccccc1....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 330; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 330 1 1
2 839 0.520833 0.866667
Similar Ligands (3D)
Ligand no: 1; Ligand: 330; Similar ligands found: 1
No: Ligand Similarity coefficient
1 824 0.8720
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5VC5; Ligand: 96M; Similar sites found with APoc: 40
This union binding pocket(no: 1) in the query (biounit: 5vc5.bio1) has 28 residues
No: Leader PDB Ligand Sequence Similarity
1 6JUX C9U 3.11419
2 4CLI 5P8 20.4152
3 1JPA ANP 22.4914
4 5LPB ADP 23.1834
5 4OH4 ANP 23.1834
6 5LPZ ADP 23.1834
7 1O9U ADZ 23.5294
8 5WNL STU 23.8754
9 5WNL STU 23.8754
10 1UNH IXM 23.8754
11 6JKM ADP 23.8754
12 3O0G 3O0 23.8754
13 5MJA 7O3 23.8754
14 4BCM T7Z 24.9135
15 4BCN T9N 24.9135
16 4CFU 2WC 24.9135
17 4BCN T9N 24.9135
18 4CFU 2WC 24.9135
19 6GUE FB8 25.2595
20 6F3G CJN 29.7578
21 6F3G CJN 29.7578
22 3HMO STU 33.0409
23 3HMO STU 33.0409
24 2HY0 306 33.564
25 3BU5 ATP 35.6401
26 5HVJ ANP 37.0242
27 3DAK ANP 40.8304
28 4C2W ANP 40.8602
29 6JQR C6F 41.1765
30 2F57 23D 41.1765
31 2VN9 GVD 41.5225
32 2VN9 GVD 41.5225
33 2V7O DRN 42.2145
34 4WNP 3RJ 43.554
35 3GGF GVD 47.0588
36 3GGF GVD 47.0588
37 3GGF GVD 47.0588
38 3GGF GVD 47.0588
39 2A19 ANP 47.8873
40 5VCV 1N1 49.1349
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