Receptor
PDB id Resolution Class Description Source Keywords
3ACL 2.35 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF HUMAN PIRIN IN COMPLEX WITH TRIPHENYL C HOMO SAPIENS CUPIN INHIBITOR COMPLEX IRON METAL BINDING PROTEIN
Ref.: A SMALL-MOLECULE INHIBITOR SHOWS THAT PIRIN REGULAT MIGRATION OF MELANOMA CELLS NAT.CHEM.BIOL. V. 6 667 2010
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
3F1 A:302;
 Valid;
 none;
 Kd = 0.6 uM
399.526 C21 H21 N O3 S2 Cc1cc...
FE2 A:301;
 Part of Protein;
 none;
 submit data
55.845 Fe [Fe+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3ACL 2.35 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF HUMAN PIRIN IN COMPLEX WITH TRIPHENYL C HOMO SAPIENS CUPIN INHIBITOR COMPLEX IRON METAL BINDING PROTEIN
Ref.: A SMALL-MOLECULE INHIBITOR SHOWS THAT PIRIN REGULAT MIGRATION OF MELANOMA CELLS NAT.CHEM.BIOL. V. 6 667 2010
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1610 families.
1 3ACL Kd = 0.6 uM 3F1 C21 H21 N O3 S2 Cc1ccc(cc1....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1331 families.
1 3ACL Kd = 0.6 uM 3F1 C21 H21 N O3 S2 Cc1ccc(cc1....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1144 families.
1 3ACL Kd = 0.6 uM 3F1 C21 H21 N O3 S2 Cc1ccc(cc1....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 3F1; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 3F1 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: 3F1; Similar ligands found: 0
No: Ligand Similarity coefficient
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3ACL; Ligand: 3F1; 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: 3acl.bio1) has 19 residues
No: Leader PDB Ligand Sequence Similarity
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