Receptor
PDB id Resolution Class Description Source Keywords
5V1B 2.49 Å NON-ENZYME: OTHER STRUCTURE OF PHD1 IN COMPLEX WITH 1,2,4-TRIAZOLO-[1,5-A]PYRI HOMO SAPIENS HIF PROLYLHYDROXYLASE DOMAIN-1 INHIBITOR MOMODENTATE BINDIOXIDOREDUCTASE-INHIBITOR COMPLEX
Ref.: 1,2,4-TRIAZOLO-[1,5-A]PYRIDINE HIF PROLYLHYDROXYLAS DOMAIN-1 (PHD-1) INHIBITORS WITH A NOVEL MONODENTAT INTERACTION. J. MED. CHEM. V. 60 5663 2017
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
SO4 A:501;
A:502;
Invalid;
Invalid;
none;
none;
submit data
96.063 O4 S [O-]S...
8UY A:504;
Valid;
none;
ic50 = 0.034 uM
220.229 C13 H8 N4 c1cc(...
FE A:503;
Part of Protein;
none;
submit data
55.845 Fe [Fe+3...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5V1B 2.49 Å NON-ENZYME: OTHER STRUCTURE OF PHD1 IN COMPLEX WITH 1,2,4-TRIAZOLO-[1,5-A]PYRI HOMO SAPIENS HIF PROLYLHYDROXYLASE DOMAIN-1 INHIBITOR MOMODENTATE BINDIOXIDOREDUCTASE-INHIBITOR COMPLEX
Ref.: 1,2,4-TRIAZOLO-[1,5-A]PYRIDINE HIF PROLYLHYDROXYLAS DOMAIN-1 (PHD-1) INHIBITORS WITH A NOVEL MONODENTAT INTERACTION. J. MED. CHEM. V. 60 5663 2017
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1443 families.
1 5V1B ic50 = 0.034 uM 8UY C13 H8 N4 c1cc(n2c(c....
70% Homology Family (20)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 4JZR ic50 = 15.8 nM 4JR C25 H28 N4 O Cn1ccnc1CN....
2 4BQW - QNM C13 H12 N2 O5 CN1c2ccccc....
3 5LBC - UN9 C12 H9 Cl N2 O4 c1ccc2c(c1....
4 4BQX - UN9 C12 H9 Cl N2 O4 c1ccc2c(c1....
5 2Y34 - UN9 C12 H9 Cl N2 O4 c1ccc2c(c1....
6 5L9R - OGA C4 H5 N O5 C(C(=O)O)N....
7 5LBF - UN9 C12 H9 Cl N2 O4 c1ccc2c(c1....
8 4BQY - FNT C13 H11 Cl N2 O4 C[C@@H](C(....
9 5OX5 ic50 = 2.6 uM B2E C9 H11 N3 O6 CN1C(=C(C(....
10 5OX6 ic50 = 0.007 uM A1Z C14 H11 Cl N2 O4 c1cc(cc(c1....
11 5LAT - UN9 C12 H9 Cl N2 O4 c1ccc2c(c1....
12 5V18 - 8UY C13 H8 N4 c1cc(n2c(c....
13 2G1M - 4HG C12 H9 I N2 O4 c1cc2c(cnc....
14 2Y33 - UN9 C12 H9 Cl N2 O4 c1ccc2c(c1....
15 5LB6 - UN9 C12 H9 Cl N2 O4 c1ccc2c(c1....
16 2G19 - 4HG C12 H9 I N2 O4 c1cc2c(cnc....
17 5LBE - UN9 C12 H9 Cl N2 O4 c1ccc2c(c1....
18 4UWD - UN9 C12 H9 Cl N2 O4 c1ccc2c(c1....
19 5LBB - UN9 C12 H9 Cl N2 O4 c1ccc2c(c1....
20 5V1B ic50 = 0.034 uM 8UY C13 H8 N4 c1cc(n2c(c....
50% Homology Family (20)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 4JZR ic50 = 15.8 nM 4JR C25 H28 N4 O Cn1ccnc1CN....
2 4BQW - QNM C13 H12 N2 O5 CN1c2ccccc....
3 5LBC - UN9 C12 H9 Cl N2 O4 c1ccc2c(c1....
4 4BQX - UN9 C12 H9 Cl N2 O4 c1ccc2c(c1....
5 2Y34 - UN9 C12 H9 Cl N2 O4 c1ccc2c(c1....
6 5L9R - OGA C4 H5 N O5 C(C(=O)O)N....
7 5LBF - UN9 C12 H9 Cl N2 O4 c1ccc2c(c1....
8 4BQY - FNT C13 H11 Cl N2 O4 C[C@@H](C(....
9 5OX5 ic50 = 2.6 uM B2E C9 H11 N3 O6 CN1C(=C(C(....
10 5OX6 ic50 = 0.007 uM A1Z C14 H11 Cl N2 O4 c1cc(cc(c1....
11 5LAT - UN9 C12 H9 Cl N2 O4 c1ccc2c(c1....
12 5V18 - 8UY C13 H8 N4 c1cc(n2c(c....
13 2G1M - 4HG C12 H9 I N2 O4 c1cc2c(cnc....
14 2Y33 - UN9 C12 H9 Cl N2 O4 c1ccc2c(c1....
15 5LB6 - UN9 C12 H9 Cl N2 O4 c1ccc2c(c1....
16 2G19 - 4HG C12 H9 I N2 O4 c1cc2c(cnc....
17 5LBE - UN9 C12 H9 Cl N2 O4 c1ccc2c(c1....
18 4UWD - UN9 C12 H9 Cl N2 O4 c1ccc2c(c1....
19 5LBB - UN9 C12 H9 Cl N2 O4 c1ccc2c(c1....
20 5V1B ic50 = 0.034 uM 8UY C13 H8 N4 c1cc(n2c(c....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 8UY; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 8UY 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5V1B; Ligand: 8UY; 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: 5v1b.bio1) has 14 residues
No: Leader PDB Ligand Sequence Similarity
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