Receptor
PDB id Resolution Class Description Source Keywords
4G8R 2.19 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF A NOVEL SMALL MOLECULE INACTIVATOR BOUN PLASMINOGEN ACTIVATOR INHIBITOR-1 HOMO SAPIENS SERPIN PAI-1 INHIBITOR BLOOD CLOTTING BLOOD CLOTTING-INHCOMPLEX
Ref.: MECHANISTIC CHARACTERIZATION AND CRYSTAL STRUCTURE SMALL MOLECULE INACTIVATOR BOUND TO PLASMINOGEN ACT INHIBITOR-1. PROC.NATL.ACAD.SCI.USA V. 110 E4941 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
96P B:403;
B:402;
Valid;
Valid;
none;
none;
ic50 = 25 nM
583.421 C25 H20 F3 N O12 c1cc(...
SO4 B:401;
Invalid;
none;
submit data
96.063 O4 S [O-]S...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4G8R 2.19 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF A NOVEL SMALL MOLECULE INACTIVATOR BOUN PLASMINOGEN ACTIVATOR INHIBITOR-1 HOMO SAPIENS SERPIN PAI-1 INHIBITOR BLOOD CLOTTING BLOOD CLOTTING-INHCOMPLEX
Ref.: MECHANISTIC CHARACTERIZATION AND CRYSTAL STRUCTURE SMALL MOLECULE INACTIVATOR BOUND TO PLASMINOGEN ACT INHIBITOR-1. PROC.NATL.ACAD.SCI.USA V. 110 E4941 2013
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1443 families.
1 4G8R ic50 = 25 nM 96P C25 H20 F3 N O12 c1cc(cc(c1....
2 1A7C Kd < 100 uM ACE THR VAL ALA SER SER NH2 n/a n/a
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1205 families.
1 4G8R ic50 = 25 nM 96P C25 H20 F3 N O12 c1cc(cc(c1....
2 1A7C Kd < 100 uM ACE THR VAL ALA SER SER NH2 n/a n/a
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1039 families.
1 4G8R ic50 = 25 nM 96P C25 H20 F3 N O12 c1cc(cc(c1....
2 1A7C Kd < 100 uM ACE THR VAL ALA SER SER NH2 n/a n/a
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 96P; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 96P 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4G8R; Ligand: 96P; 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: 4g8r.bio2) has 12 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 4G8R; Ligand: 96P; 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: 4g8r.bio2) has 5 residues
No: Leader PDB Ligand Sequence Similarity
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