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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 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: 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: 82
This union binding pocket(no: 1) in the query (biounit: 3g3n.bio1) has 11 residues
No: Leader PDB Ligand Sequence Similarity
1 4MNS 2AX None
2 1VBR XYS XYP 1.57233
3 4B98 PXG 1.57233
4 4EKQ NPO 1.60428
5 2RHW C0E 1.76678
6 1KEV NDP 1.88679
7 6BMS PLM 1.88679
8 1CER NAD 1.88679
9 5YFT RI2 1.88679
10 5CYV WCA 2.05479
11 1US2 XYP XYP XYP XYP 2.20126
12 4Z87 5GP 2.20126
13 2HGS ADP 2.20126
14 5LUN ARG 2.51572
15 5LUN OGA 2.51572
16 5XK9 GST 2.58621
17 5NTW 98N 2.72374
18 4JWF SAH 2.76498
19 2FGL XYS XYS XYS 2.83019
20 5A4W QCT 2.83019
21 1IT7 GUN 2.83019
22 3CIF G3H 2.83019
23 1JE1 GMP 2.9661
24 5XJ7 87O 2.98507
25 6BMM OLB 3.07167
26 2HOX P1T 3.14465
27 3HB5 E2B 3.14465
28 4QO5 NAG 3.45912
29 4FN4 NAD 3.54331
30 2PD4 NAD 3.63636
31 1M5W DXP 3.7037
32 5EY9 5SV 4.08805
33 4ZOW CLM 4.40252
34 1FH8 XYP XIF 4.48718
35 5WRE 7TL 4.51613
36 1OW4 2AN 4.65116
37 1GNI OLA 4.71698
38 5J5Z FAD 4.71698
39 3B20 NAD 4.71698
40 5JPH COA 4.86111
41 5UC1 486 4.95496
42 4G31 0WH 5.01672
43 5OSW DIU 5.03145
44 4XU6 TDA 5.2381
45 4BPS 3EB 5.34591
46 4C8E C5P 5.49451
47 4H6U ACO 5.5
48 6AYB KKK 5.66038
49 4NZN ANP 5.66038
50 4NZN 2OU 5.66038
51 1X7D NAD 5.66038
52 5H94 LYS MET ASN THR GLN PHE THR ALA VAL 5.81818
53 6D6W GCU 5.97484
54 1R87 XYP XYP XYP 6.60377
55 1JNQ EGT 6.60377
56 5D4Y BXP 6.60377
57 2W5F XYP XYP XYP 7.2327
58 2WZE XYP XYP XYP 7.2327
59 4M8E 29V 7.35931
60 4POJ 2VP 7.35931
61 2RH1 CAU 7.54717
62 3ET3 ET1 7.87671
63 1RDT L79 8.09859
64 3E3U NVC 8.12183
65 2YAJ 4HP 8.13953
66 1HG4 LPP 8.24373
67 2XMY CDK 8.38926
68 3WCA FPS 8.49057
69 3F10 8HG 10.9589
70 3RET SAL 15.8416
71 3RET PYR 15.8416
72 3QV1 NAD 19.5122
73 4BNU 9KQ 19.7026
74 5NNT DPV 21.6216
75 2DYS TGL 26.087
76 3HR1 PF9 41.195
77 5EDE 5M6 42.5397
78 3TGE TGE 46.2264
79 5G57 6M5 47.4843
80 4QGE 35O 47.7987
81 3SHZ 5CO 48.4277
82 3BJC WAN 48.4277
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