Receptor
PDB id Resolution Class Description Source Keywords
4Y2B 2.2 Å EC: 3.1.4.53 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: 3.1.4.53 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 2 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 15 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 10 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 (2D)
Ligand no: 1; Ligand: EPK; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 EPK 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: EPK; Similar ligands found: 23
No: Ligand Similarity coefficient
1 LY2 0.9195
2 MVJ 0.9020
3 372 0.9009
4 8DQ 0.9002
5 2AN 0.8938
6 DUK 0.8924
7 8C1 0.8916
8 5BN 0.8905
9 32V 0.8892
10 19R 0.8827
11 22K 0.8756
12 7KG 0.8753
13 PD6 0.8738
14 19A 0.8734
15 1YE 0.8734
16 MHR 0.8708
17 MFR 0.8674
18 2HW 0.8670
19 JY7 0.8655
20 1D1 0.8652
21 EOG 0.8596
22 YJX 0.8589
23 933 0.8577
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: 14
This union binding pocket(no: 1) in the query (biounit: 4y2b.bio1) has 14 residues
No: Leader PDB Ligand Sequence Similarity
1 6C7D EOJ 38.0117
2 6C7D EOJ 38.0117
3 6C7D EOJ 38.0117
4 6C7D EOJ 38.0117
5 5C2H 4XU 38.1215
6 5C2H 4PX 38.1215
7 5G57 6M5 41.9444
8 5G57 6M5 41.9444
9 1XM4 PIL 43.4447
10 1XMU ROF 43.4447
11 1XMU ROF 43.4447
12 1XM4 PIL 43.4447
13 1XON PIL 47.851
14 1XON PIL 47.851
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