Receptor
PDB id Resolution Class Description Source Keywords
4PM0 2.1 Å EC: 3.1.4.53 PDE7A CATALYTIC DOMAIN IN COMPLEX WITH 2-(CYCLOPENTYLAMINO)T D]PYRIMIDIN-4(3H)-ONE DERIVATIVE HOMO SAPIENS PHOSPHODIESTERASE PDE7 HYDROLASE
Ref.: DISCOVERY OF 2-(CYCLOPENTYLAMINO)THIENO[3,2-D]PYRIMIDIN-4(3H)-ON DERIVATIVES AS A NEW SERIES OF POTENT PHOSPHODIESTE INHIBITORS. J.MED.CHEM. V. 57 9844 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
MG A:502;
 Part of Protein;
 none;
 submit data
24.305 Mg [Mg+2...
32V A:503;
 Valid;
 none;
 ic50 = 45 nM
287.38 C15 H17 N3 O S CCN1C...
ZN A:501;
 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
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: 32V; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 32V 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: 32V; Similar ligands found: 68
No: Ligand Similarity coefficient
1 A0O 0.9095
2 2T4 0.9060
3 96U 0.9039
4 YEX 0.9026
5 ML2 0.9013
6 VAR 0.8990
7 8RK 0.8976
8 7NU 0.8964
9 5M8 0.8957
10 UXH 0.8946
11 JHY 0.8921
12 ML1 0.8900
13 EPK 0.8892
14 8HG 0.8879
15 5NN 0.8872
16 UI2 0.8864
17 74Z 0.8861
18 7M5 0.8849
19 BHF 0.8845
20 3GX 0.8845
21 SNB 0.8842
22 QVK 0.8842
23 ROY 0.8821
24 465 0.8814
25 ROL 0.8810
26 JAK 0.8809
27 I46 0.8806
28 2AN 0.8801
29 KOM 0.8786
30 JY7 0.8780
31 0Q2 0.8777
32 372 0.8770
33 EYM 0.8767
34 6XC 0.8765
35 TQ1 0.8760
36 HWH 0.8743
37 JTF 0.8729
38 7M2 0.8727
39 LQG 0.8722
40 EYA 0.8716
41 PD6 0.8703
42 BIE 0.8701
43 77X 0.8680
44 TQU 0.8679
45 AN1 0.8671
46 DLZ 0.8656
47 B4L 0.8648
48 HA6 0.8646
49 3WJ 0.8632
50 7MF 0.8628
51 933 0.8626
52 0CV 0.8620
53 1X8 0.8615
54 FNA 0.8612
55 TCW 0.8611
56 1J5 0.8606
57 M49 0.8601
58 YJX 0.8600
59 ABJ 0.8597
60 1VY 0.8596
61 YM6 0.8580
62 RDL 0.8578
63 GI4 0.8565
64 YK9 0.8562
65 RGG 0.8561
66 5JW 0.8556
67 BPG 0.8543
68 APQ 0.8528
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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