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 19 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 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: TC8; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 TC8 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: TC8; Similar ligands found: 66
No: Ligand Similarity coefficient
1 EF2 0.9275
2 LZJ 0.9207
3 F4U 0.9168
4 6EL 0.9167
5 F5F 0.9138
6 Y70 0.9114
7 LZK 0.9091
8 JO5 0.9081
9 0OK 0.9051
10 JOB 0.9035
11 Q9G 0.9018
12 64I 0.8960
13 LVY 0.8958
14 AUT 0.8957
15 38B 0.8952
16 3QI 0.8939
17 1GM 0.8921
18 S0G 0.8920
19 EV2 0.8918
20 TGW 0.8855
21 J84 0.8852
22 KP2 0.8839
23 LP8 0.8836
24 CC6 0.8830
25 OA4 0.8814
26 KW7 0.8813
27 NYJ 0.8808
28 PZ8 0.8769
29 AUG 0.8766
30 Y0V 0.8766
31 AUE 0.8765
32 4EU 0.8736
33 EI1 0.8734
34 A9K 0.8727
35 A4T 0.8722
36 4RV 0.8717
37 AU8 0.8714
38 A4N 0.8713
39 CP7 0.8711
40 L1T 0.8708
41 ADN 0.8700
42 CP6 0.8700
43 6DE 0.8695
44 XYP XYP 0.8682
45 CC5 0.8674
46 ET 0.8660
47 J27 0.8660
48 4NR 0.8652
49 H75 0.8647
50 H7S 0.8645
51 9KZ 0.8637
52 3RH 0.8635
53 DX7 0.8629
54 5AD 0.8621
55 IQW 0.8610
56 XYP XDN 0.8609
57 K48 0.8603
58 XDN XYP 0.8591
59 22L 0.8588
60 A4Q 0.8583
61 B2X 0.8577
62 9GW 0.8551
63 ARJ 0.8547
64 2JX 0.8544
65 FCW 0.8540
66 0GA 0.8537
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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