Receptor
PDB id Resolution Class Description Source Keywords
3ARA 1.7 Å EC: 3.6.1.23 DISCOVERY OF NOVEL URACIL DERIVATIVES AS POTENT HUMAN DUTPAS INHIBITORS HOMO SAPIENS HYDROLASE MAGNESIUM BINDING HYDROLASE-HYDROLASE INHIBITOR
Ref.: SYNTHESIS AND DISCOVERY OF N-CARBONYLPYRROLIDINE- O N-SULFONYLPYRROLIDINE-CONTAINING URACIL DERIVATIVES POTENT HUMAN DEOXYURIDINE TRIPHOSPHATASE INHIBITORS J.MED.CHEM. V. 55 2960 2012
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
MG A:166;
B:166;
Part of Protein;
Part of Protein;
none;
none;
submit data
24.305 Mg [Mg+2...
MKH A:165;
B:165;
C:165;
Valid;
Valid;
Valid;
none;
none;
none;
ic50 = 0.32 uM
469.553 C24 H27 N3 O5 S c1ccc...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5H4J 1.8 Å EC: 3.6.1.23 CRYSTAL STRUCTURE OF HUMAN DUTPASE IN COMPLEX WITH N-[(1R)-1 (CYCLOPENTYLOXY)-PHENYL]-ETHYL]-3-[(3,4-DIHYDRO-2,4-DIOXO-1P YRIMIDINYL)METHOXY]-1-PROPANESULFONAMIDE HOMO SAPIENS HYDROLASE HYDROLASE INHIBITOR HYDROLASE-HYDROLASE INHIBITO
Ref.: TAS-114, A FIRST-IN-CLASS DUAL DUTPASE/DPD INHIBITO DEMONSTRATES POTENTIAL TO IMPROVE THERAPEUTIC EFFIC FLUOROPYRIMIDINE-BASED CHEMOTHERAPY. MOL. CANCER THER. V. 17 1683 2018
Members (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 20 families.
1 3EHW - DUP C9 H16 N3 O13 P3 C1[C@@H]([....
2 5H4J Ki = 0.13 uM FKM C21 H29 N3 O6 S C[C@H](c1c....
3 2HQU Kd = 7.2 uM DUP C9 H16 N3 O13 P3 C1[C@@H]([....
4 3ARA ic50 = 0.32 uM MKH C24 H27 N3 O5 S c1ccc(cc1)....
5 3ARN ic50 = 3.9 uM MSJ C17 H23 N3 O5 S CC(C)(CCCO....
70% Homology Family (9)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 16 families.
1 3EHW - DUP C9 H16 N3 O13 P3 C1[C@@H]([....
2 5H4J Ki = 0.13 uM FKM C21 H29 N3 O6 S C[C@H](c1c....
3 2HQU Kd = 7.2 uM DUP C9 H16 N3 O13 P3 C1[C@@H]([....
4 3ARA ic50 = 0.32 uM MKH C24 H27 N3 O5 S c1ccc(cc1)....
5 3ARN ic50 = 3.9 uM MSJ C17 H23 N3 O5 S CC(C)(CCCO....
6 1Q5H - DUD C9 H14 N2 O11 P2 C1[C@@H]([....
7 6LJJ - DUP C9 H16 N3 O13 P3 C1[C@@H]([....
8 2OKE - DUP C9 H16 N3 O13 P3 C1[C@@H]([....
9 2OL1 - UMP C9 H13 N2 O8 P C1[C@@H]([....
50% Homology Family (27)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 223 families.
1 5NYZ - DUP C9 H16 N3 O13 P3 C1[C@@H]([....
2 5CCO - UMP C9 H13 N2 O8 P C1[C@@H]([....
3 5CCT - DUP C9 H16 N3 O13 P3 C1[C@@H]([....
4 4GV8 Kd = 0.32 uM DUP C9 H16 N3 O13 P3 C1[C@@H]([....
5 3EHW - DUP C9 H16 N3 O13 P3 C1[C@@H]([....
6 5H4J Ki = 0.13 uM FKM C21 H29 N3 O6 S C[C@H](c1c....
7 2HQU Kd = 7.2 uM DUP C9 H16 N3 O13 P3 C1[C@@H]([....
8 3ARA ic50 = 0.32 uM MKH C24 H27 N3 O5 S c1ccc(cc1)....
9 3ARN ic50 = 3.9 uM MSJ C17 H23 N3 O5 S CC(C)(CCCO....
10 3P48 - DUP C9 H16 N3 O13 P3 C1[C@@H]([....
11 1Q5H - DUD C9 H14 N2 O11 P2 C1[C@@H]([....
12 4OOP - DUP C9 H16 N3 O13 P3 C1[C@@H]([....
13 1F7N - UMP C9 H13 N2 O8 P C1[C@@H]([....
14 1F7Q - DUT C9 H15 N2 O14 P3 C1[C@@H]([....
15 1F7P - UDP C9 H14 N2 O12 P2 C1=CN(C(=O....
16 3F4F - UMP C9 H13 N2 O8 P C1[C@@H]([....
17 1DUC - DUD C9 H14 N2 O11 P2 C1[C@@H]([....
18 1RN8 Kd = 1 uM DUP C9 H16 N3 O13 P3 C1[C@@H]([....
19 1RNJ - DUP C9 H16 N3 O13 P3 C1[C@@H]([....
20 2HR6 Kd = 12 uM DUD C9 H14 N2 O11 P2 C1[C@@H]([....
21 2HRM Kd = 278.5 uM UC5 C10 H16 N2 O10 P2 C1[C@@H]([....
22 6LJJ - DUP C9 H16 N3 O13 P3 C1[C@@H]([....
23 2OL0 - DUD C9 H14 N2 O11 P2 C1[C@@H]([....
24 2OKE - DUP C9 H16 N3 O13 P3 C1[C@@H]([....
25 2OL1 - UMP C9 H13 N2 O8 P C1[C@@H]([....
26 3LOJ - DUP C9 H16 N3 O13 P3 C1[C@@H]([....
27 1SMC - DUT C9 H15 N2 O14 P3 C1[C@@H]([....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: MKH; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 MKH 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: MKH; 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 : 5H4J; Ligand: FKM; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 5h4j.bio1) has 59 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 5H4J; Ligand: FKM; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 5h4j.bio1) has 59 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 5H4J; Ligand: FKM; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 5h4j.bio1) has 59 residues
No: Leader PDB Ligand Sequence Similarity
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