Receptor
PDB id Resolution Class Description Source Keywords
3G3N 2.4 Å EC: 3.1.4.17 PDE7A CATALYTIC DOMAIN IN COMPLEX WITH 3-(2,6- DIFLUOROPHENYL)-2-(METHYLTHIO)QUINAZOLIN-4(3H)-ONE HOMO SAPIENS PDE7 CRYSTAL INHIBITOR COMPLEX ALTERNATIVE SPLICING CAMP HYDROLASE PHOSPHOPROTEIN
Ref.: SYNTHESIS, STRUCTURAL ANALYSIS, AND BIOLOGICAL EVALUATION OF THIOXOQUINAZOLINE DERIVATIVES AS PHOSPHODIESTERASE 7 INHIBITORS CHEMMEDCHEM V. 4 866 2009
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
MG A:2;
 Part of Protein;
 none;
 submit data
24.305 Mg [Mg+2...
TC8 A:3;
 Valid;
 none;
 ic50 = 0.51 uM
304.315 C15 H10 F2 N2 O S CSC1=...
ZN A:1;
 Part of Protein;
 none;
 submit data
65.409 Zn [Zn+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3G3N 2.4 Å EC: 3.1.4.17 PDE7A CATALYTIC DOMAIN IN COMPLEX WITH 3-(2,6- DIFLUOROPHENYL)-2-(METHYLTHIO)QUINAZOLIN-4(3H)-ONE HOMO SAPIENS PDE7 CRYSTAL INHIBITOR COMPLEX ALTERNATIVE SPLICING CAMP HYDROLASE PHOSPHOPROTEIN
Ref.: SYNTHESIS, STRUCTURAL ANALYSIS, AND BIOLOGICAL EVALUATION OF THIOXOQUINAZOLINE DERIVATIVES AS PHOSPHODIESTERASE 7 INHIBITORS CHEMMEDCHEM V. 4 866 2009
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 18 families.
1 3G3N ic50 = 0.51 uM TC8 C15 H10 F2 N2 O S CSC1=Nc2cc....
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 3G3N ic50 = 0.51 uM TC8 C15 H10 F2 N2 O S CSC1=Nc2cc....
2 4Y2B ic50 = 4.4 nM EPK C16 H18 N4 O S CCN1C(=O)c....
3 1ZKL ic50 = 8.1 uM IBM C10 H14 N4 O2 CC(C)CN1c2....
4 4PM0 ic50 = 45 nM 32V C15 H17 N3 O S CCN1C(=O)c....
50% Homology Family (14)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 9 families.
1 2QYN ic50 = 0.57 uM NPV C21 H13 N3 O4 c1cc(cc(c1....
2 6F8R ic50 = 20 uM CZK C22 H31 N3 O4 COc1ccc(cc....
3 6NJI - KR4 C19 H19 Cl N4 O CCc1nc(nc(....
4 3G58 ic50 = 5 nM 988 C21 H15 N3 O2 c1cc(cc(c1....
5 6BOJ - E31 C21 H20 Cl N3 O CCc1cc(nc(....
6 3SL6 ic50 = 0.29 uM JN8 C22 H27 N3 O4 S2 CCNC(=O)N1....
7 1OYN ic50 = 0.55 uM ROL C16 H21 N O3 COc1ccc(cc....
8 6F8X ic50 = 17 uM D08 C21 H30 N2 O6 COc1ccc(cc....
9 2HD1 ic50 ~ 500 uM IBM C10 H14 N4 O2 CC(C)CN1c2....
10 5OHJ ic50 = 0.0378 nM 9VE C32 H34 Cl2 F2 N3 O8 S CN(C)C(=O)....
11 3G3N ic50 = 0.51 uM TC8 C15 H10 F2 N2 O S CSC1=Nc2cc....
12 4Y2B ic50 = 4.4 nM EPK C16 H18 N4 O S CCN1C(=O)c....
13 1ZKL ic50 = 8.1 uM IBM C10 H14 N4 O2 CC(C)CN1c2....
14 4PM0 ic50 = 45 nM 32V C15 H17 N3 O S CCN1C(=O)c....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: TC8; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 TC8 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3G3N; Ligand: TC8; 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: 3g3n.bio1) has 11 residues
No: Leader PDB Ligand Sequence Similarity
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