Receptor
PDB id Resolution Class Description Source Keywords
4OYB 1.7 Å EC: 4.6.1.1 CRYSTAL STRUCTURE ANALYSIS OF THE SOLAC HOMO SAPIENS LYASE
Ref.: CRYSTAL STRUCTURE OF HUMAN SOLUBLE ADENYLATE CYCLAS A DISTINCT, HIGHLY FLEXIBLE ALLOSTERIC BICARBONATE POCKET. CHEMMEDCHEM V. 9 823 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
1VJ A:502;
Valid;
none;
ic50 = 1.6 uM
291.259 C13 H13 N3 O5 CCOC(...
GOL A:501;
Invalid;
none;
submit data
92.094 C3 H8 O3 C(C(C...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4OYA 2.03 Å EC: 4.6.1.1 HUMAN SOLAC COMPLEXED WITH (4-AMINOFURAZAN-3-YL)-[3-(1H-BENZ 2-YLMETHOXY)PHENYL]METHANONE HOMO SAPIENS LYASE
Ref.: CRYSTAL STRUCTURE OF HUMAN SOLUBLE ADENYLATE CYCLAS A DISTINCT, HIGHLY FLEXIBLE ALLOSTERIC BICARBONATE POCKET. CHEMMEDCHEM V. 9 823 2014
Members (19)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 9 families.
1 4CLP Ki = 54.2 uM CMP C10 H12 N5 O6 P c1nc(c2c(n....
2 4CLW - APC C11 H18 N5 O12 P3 c1nc(c2c(n....
3 4OZ3 ic50 = 28 uM 1Z8 C10 H7 F3 N2 c1ccc(cc1)....
4 5D0R Kd = 0.43 uM B1T C12 H6 Cl4 O2 S c1c(cc(c(c....
5 4CLK - APC C11 H18 N5 O12 P3 c1nc(c2c(n....
6 5IV3 - LRI C12 H13 Cl N4 S c1cc(sc1)C....
7 4OYA ic50 = 0.36 uM 1VE C17 H13 N5 O3 c1ccc2c(c1....
8 4OYO - 1WC C10 H9 Cl N2 Cc1c(cn[nH....
9 4CLT Ki = 54.2 uM CMP C10 H12 N5 O6 P c1nc(c2c(n....
10 4OYP - BZ2 C9 H6 O3 c1ccc2c(c1....
11 4OYM ic50 = 11 uM 1ZC C10 H9 N3 O3 COc1cccc(c....
12 4USU - APC C11 H18 N5 O12 P3 c1nc(c2c(n....
13 4CLZ - 4DS C16 H10 N2 O6 S4 c1cc(c(cc1....
14 5IV4 - LRI C12 H13 Cl N4 S c1cc(sc1)C....
15 4OYI ic50 = 19 uM 1VK C9 H7 N3 O2 c1ccc(cc1)....
16 4USW Kd = 2.03 mM ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
17 4OZ2 - 1Z6 C10 H9 F N2 Cc1c(c[nH]....
18 4OYB ic50 = 1.6 uM 1VJ C13 H13 N3 O5 CCOC(=O)CO....
19 4OYX - APC C11 H18 N5 O12 P3 c1nc(c2c(n....
70% Homology Family (19)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 9 families.
1 4CLP Ki = 54.2 uM CMP C10 H12 N5 O6 P c1nc(c2c(n....
2 4CLW - APC C11 H18 N5 O12 P3 c1nc(c2c(n....
3 4OZ3 ic50 = 28 uM 1Z8 C10 H7 F3 N2 c1ccc(cc1)....
4 5D0R Kd = 0.43 uM B1T C12 H6 Cl4 O2 S c1c(cc(c(c....
5 4CLK - APC C11 H18 N5 O12 P3 c1nc(c2c(n....
6 5IV3 - LRI C12 H13 Cl N4 S c1cc(sc1)C....
7 4OYA ic50 = 0.36 uM 1VE C17 H13 N5 O3 c1ccc2c(c1....
8 4OYO - 1WC C10 H9 Cl N2 Cc1c(cn[nH....
9 4CLT Ki = 54.2 uM CMP C10 H12 N5 O6 P c1nc(c2c(n....
10 4OYP - BZ2 C9 H6 O3 c1ccc2c(c1....
11 4OYM ic50 = 11 uM 1ZC C10 H9 N3 O3 COc1cccc(c....
12 4USU - APC C11 H18 N5 O12 P3 c1nc(c2c(n....
13 4CLZ - 4DS C16 H10 N2 O6 S4 c1cc(c(cc1....
14 5IV4 - LRI C12 H13 Cl N4 S c1cc(sc1)C....
15 4OYI ic50 = 19 uM 1VK C9 H7 N3 O2 c1ccc(cc1)....
16 4USW Kd = 2.03 mM ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
17 4OZ2 - 1Z6 C10 H9 F N2 Cc1c(c[nH]....
18 4OYB ic50 = 1.6 uM 1VJ C13 H13 N3 O5 CCOC(=O)CO....
19 4OYX - APC C11 H18 N5 O12 P3 c1nc(c2c(n....
50% Homology Family (19)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 8 families.
1 4CLP Ki = 54.2 uM CMP C10 H12 N5 O6 P c1nc(c2c(n....
2 4CLW - APC C11 H18 N5 O12 P3 c1nc(c2c(n....
3 4OZ3 ic50 = 28 uM 1Z8 C10 H7 F3 N2 c1ccc(cc1)....
4 5D0R Kd = 0.43 uM B1T C12 H6 Cl4 O2 S c1c(cc(c(c....
5 4CLK - APC C11 H18 N5 O12 P3 c1nc(c2c(n....
6 5IV3 - LRI C12 H13 Cl N4 S c1cc(sc1)C....
7 4OYA ic50 = 0.36 uM 1VE C17 H13 N5 O3 c1ccc2c(c1....
8 4OYO - 1WC C10 H9 Cl N2 Cc1c(cn[nH....
9 4CLT Ki = 54.2 uM CMP C10 H12 N5 O6 P c1nc(c2c(n....
10 4OYP - BZ2 C9 H6 O3 c1ccc2c(c1....
11 4OYM ic50 = 11 uM 1ZC C10 H9 N3 O3 COc1cccc(c....
12 4USU - APC C11 H18 N5 O12 P3 c1nc(c2c(n....
13 4CLZ - 4DS C16 H10 N2 O6 S4 c1cc(c(cc1....
14 5IV4 - LRI C12 H13 Cl N4 S c1cc(sc1)C....
15 4OYI ic50 = 19 uM 1VK C9 H7 N3 O2 c1ccc(cc1)....
16 4USW Kd = 2.03 mM ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
17 4OZ2 - 1Z6 C10 H9 F N2 Cc1c(c[nH]....
18 4OYB ic50 = 1.6 uM 1VJ C13 H13 N3 O5 CCOC(=O)CO....
19 4OYX - APC C11 H18 N5 O12 P3 c1nc(c2c(n....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 1VJ; Similar ligands found: 4
No: Ligand ECFP6 Tc MDL keys Tc
1 1VJ 1 1
2 1ZC 0.6 0.79661
3 1VE 0.52439 0.793651
4 1VK 0.415385 0.706897
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4OYA; Ligand: 1VE; 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: 4oya.bio1) has 60 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 4OYA; Ligand: 1VE; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 4oya.bio2) has 60 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 4OYA; Ligand: 1VE; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 4oya.bio2) has 60 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 4OYA; Ligand: 1VE; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 4oya.bio2) has 60 residues
No: Leader PDB Ligand Sequence Similarity
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