Receptor
PDB id Resolution Class Description Source Keywords
3BJC 2 Å EC: 3.1.4.35 CRYSTAL STRUCTURE OF THE PDE5A CATALYTIC DOMAIN IN COMPLEX WITH A NOVEL INHIBITOR HOMO SAPIENS PDE5 ERECTILE DYSFUNCTION CRYSTAL STRUCTURE INHIBITOR DESIGN ALLOSTERIC ENZYME ALTERNATIVE SPLICING CGMP CGMPBINDING HYDROLASE MAGNESIUM METAL-BINDING NUCLEOTIDE- BINDING PHOSPHOPROTEIN POLYMORPHISM ZINC
Ref.: AN INSIGHT INTO THE PHARMACOPHORES OF PHOSPHODIESTERASE-5 INHIBITORS FROM SYNTHETIC AND CRYSTAL STRUCTURAL STUDIES BIOCHEM.PHARM. V. 75 1717 2008
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
MG A:877;
Part of Protein;
none;
submit data
24.305 Mg [Mg+2...
WAN A:901;
Valid;
none;
ic50 = 110 nM
397.472 C15 H19 N5 O4 S2 CCCc1...
ZN A:876;
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
3BJC 2 Å EC: 3.1.4.35 CRYSTAL STRUCTURE OF THE PDE5A CATALYTIC DOMAIN IN COMPLEX WITH A NOVEL INHIBITOR HOMO SAPIENS PDE5 ERECTILE DYSFUNCTION CRYSTAL STRUCTURE INHIBITOR DESIGN ALLOSTERIC ENZYME ALTERNATIVE SPLICING CGMP CGMPBINDING HYDROLASE MAGNESIUM METAL-BINDING NUCLEOTIDE- BINDING PHOSPHOPROTEIN POLYMORPHISM ZINC
Ref.: AN INSIGHT INTO THE PHARMACOPHORES OF PHOSPHODIESTERASE-5 INHIBITORS FROM SYNTHETIC AND CRYSTAL STRUCTURAL STUDIES BIOCHEM.PHARM. V. 75 1717 2008
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 6 families.
1 3BJC ic50 = 110 nM WAN C15 H19 N5 O4 S2 CCCc1c2c(n....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 3BJC ic50 = 110 nM WAN C15 H19 N5 O4 S2 CCCc1c2c(n....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 3BJC ic50 = 110 nM WAN C15 H19 N5 O4 S2 CCCc1c2c(n....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: WAN; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 WAN 1 1
2 VIA 0.475248 0.858696
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3BJC; Ligand: WAN; Similar sites found: 59
This union binding pocket(no: 1) in the query (biounit: 3bjc.bio1) has 14 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1UO5 PIH 0.009802 0.432 None
2 1TV5 N8E 0.007973 0.42414 1.3544
3 2Z9I GLY ALA THR VAL 0.01548 0.40431 1.54321
4 2YNC YNC 0.007691 0.4482 2.08333
5 2OFV 242 0.04837 0.40371 2.16606
6 3B9Z CO2 0.02212 0.40264 2.31959
7 3BP1 GUN 0.008019 0.40794 2.41379
8 1XX4 BAM 0.01183 0.40632 3.44828
9 4V3I ASP LEU THR ARG PRO 0.009385 0.41056 3.50195
10 4MRP GSH 0.01168 0.42128 3.74593
11 4O4Z N2O 0.005504 0.42492 3.8961
12 1YAG ATP 0.03098 0.40208 4
13 3PXP MYR 0.01559 0.40919 4.10959
14 4UCC ZKW 0.03386 0.40444 4.29185
15 2HHP FLC 0.04053 0.4049 4.33962
16 4P42 PEE 0.02224 0.41109 4.43038
17 4BTB PRO PRO PRO PRO PRO PRO PRO PRO PRO 0.01593 0.40253 4.60251
18 1SR7 MOF 0.006643 0.4469 4.6332
19 1OW4 2AN 0.002411 0.4073 4.65116
20 4N14 WR7 0.01254 0.40009 4.77707
21 3ZJ0 ACO 0.03319 0.40193 4.85437
22 2E2R 2OH 0.0471 0.40434 4.91803
23 4C2X NHW 0.008846 0.44907 5.12195
24 1NF8 BOG 0.01892 0.40449 6.28019
25 1XZ3 ICF 0.01693 0.40143 6.32184
26 4OYA 1VE 0.02458 0.43969 6.80851
27 1X0P FAD 0.009521 0.41593 6.99301
28 3KP6 SAL 0.004947 0.43184 7.28477
29 1H9G COA MYR 0.03769 0.40166 7.81893
30 3SQP 3J8 0.009842 0.41131 7.94979
31 2EW5 Y12 0.02333 0.40208 9.39227
32 4RW3 TDA 0.01911 0.40991 9.60265
33 1G2N EPH 0.02905 0.40354 10.6061
34 3OV6 MK0 0.009609 0.43709 11.0831
35 1ZEI CRS 0.005641 0.41709 11.3208
36 3P9T TCL 0.004306 0.40406 12.7854
37 1L0I PSR 0.0007709 0.46619 12.8205
38 2V57 PRL 0.01408 0.40524 13.1579
39 5TVI MYR 0.002346 0.48333 14.1304
40 2YLD CMO 0.001512 0.45378 14.1732
41 4URX FK1 0.01138 0.42737 16.2162
42 2ALG DAO 0.004715 0.4243 16.3043
43 3BEJ MUF 0.02521 0.40527 32
44 1SO2 666 0.00000155 0.51314 32.619
45 3G4G D71 0.000004704 0.58991 34.9169
46 1XMY ROL 0.000000181 0.61292 36.4322
47 1XM4 PIL 0.0000001622 0.57503 36.4322
48 1XMU ROF 0.0000002493 0.55527 36.4322
49 4Y2B EPK 0.00005384 0.51498 38.0463
50 3G58 988 0.0000003829 0.58002 38.5827
51 2R8Q IBM 0.000004479 0.58111 40.1114
52 3ECN IBM 0.00002411 0.428 40.5325
53 3GWT 066 0.00000009938 0.43703 41.0765
54 1XON PIL 0.0000007863 0.43111 42.1203
55 2QYK NPV 0.000005148 0.56434 42.3881
56 5B25 4QJ 0.00000009792 0.49591 43.787
57 5C2H 4XU 0.000000007331 0.45234 47.5138
58 5C2H 4PX 0.00000003263 0.41464 47.5138
59 3G3N TC8 0.0003768 0.47401 48.4277
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