Receptor
PDB id Resolution Class Description Source Keywords
4Y2B 2.2 Å EC: 3.1.4.17 CO-CRYSTAL STRUCTURE OF 3-ETHYL-2-(ISOPROPYLAMINO)-7-(PYRIDI THIENO[3,2-D]PYRIMIDIN-4(3H)-ONE BOUND TO PDE7A HOMO SAPIENS PHOSPHODIESTERASE PDE7A CAMP HYDROLASE-HYDROLASE INHIBITO
Ref.: 2-(ISOPROPYLAMINO)THIENO[3,2-D]PYRIMIDIN-4(3H)-ONE DERIVATIVES AS SELECTIVE PHOSPHODIESTERASE 7 INHIBI POTENT IN VIVO EFFICACY BIOORG.MED.CHEM.LETT. V. 25 1910 2015
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ZN A:501;
Part of Protein;
none;
submit data
65.409 Zn [Zn+2...
MG A:502;
Part of Protein;
none;
submit data
24.305 Mg [Mg+2...
EPK A:503;
Valid;
none;
ic50 = 4.4 nM
314.405 C16 H18 N4 O S CCN1C...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4Y2B 2.2 Å EC: 3.1.4.17 CO-CRYSTAL STRUCTURE OF 3-ETHYL-2-(ISOPROPYLAMINO)-7-(PYRIDI THIENO[3,2-D]PYRIMIDIN-4(3H)-ONE BOUND TO PDE7A HOMO SAPIENS PHOSPHODIESTERASE PDE7A CAMP HYDROLASE-HYDROLASE INHIBITO
Ref.: 2-(ISOPROPYLAMINO)THIENO[3,2-D]PYRIMIDIN-4(3H)-ONE DERIVATIVES AS SELECTIVE PHOSPHODIESTERASE 7 INHIBI POTENT IN VIVO EFFICACY BIOORG.MED.CHEM.LETT. V. 25 1910 2015
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 19 families.
1 4Y2B ic50 = 4.4 nM EPK C16 H18 N4 O S CCN1C(=O)c....
2 1ZKL ic50 = 8.1 uM IBM C10 H14 N4 O2 CC(C)CN1c2....
3 4PM0 ic50 = 45 nM 32V C15 H17 N3 O S CCN1C(=O)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 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 (13)
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 6BOJ - E31 C21 H20 Cl N3 O CCc1cc(nc(....
4 3SL6 ic50 = 0.29 uM JN8 C22 H27 N3 O4 S2 CCNC(=O)N1....
5 1OYN ic50 = 0.55 uM ROL C16 H21 N O3 COc1ccc(cc....
6 6F8X ic50 = 17 uM D08 C21 H30 N2 O6 COc1ccc(cc....
7 2HD1 ic50 ~ 500 uM IBM C10 H14 N4 O2 CC(C)CN1c2....
8 3G58 ic50 = 5 nM 988 C21 H15 N3 O2 c1cc(cc(c1....
9 5OHJ ic50 = 0.0378 nM 9VE C32 H34 Cl2 F2 N3 O8 S CN(C)C(=O)....
10 3G3N ic50 = 0.51 uM TC8 C15 H10 F2 N2 O S CSC1=Nc2cc....
11 4Y2B ic50 = 4.4 nM EPK C16 H18 N4 O S CCN1C(=O)c....
12 1ZKL ic50 = 8.1 uM IBM C10 H14 N4 O2 CC(C)CN1c2....
13 4PM0 ic50 = 45 nM 32V C15 H17 N3 O S CCN1C(=O)c....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: EPK; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 EPK 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4Y2B; Ligand: EPK; Similar sites found with APoc: 1
This union binding pocket(no: 1) in the query (biounit: 4y2b.bio1) has 14 residues
No: Leader PDB Ligand Sequence Similarity
1 5G57 6M5 41.9444
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