Receptor
PDB id Resolution Class Description Source Keywords
5XPI 2.2 Å EC: 2.3.2.27 STRUCTURE OF UHRF1 TTD IN COMPLEX WITH NV01 HOMO SAPIENS TTD DOMAIN SMALL MOLECULE LIGASE
Ref.: DISCOVERY OF SMALL-MOLECULE ANTAGONISTS OF THE H3K9 BINDING TO UHRF1 TANDEM TUDOR DOMAIN SLAS DISCOV V. 23 930 2018
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
8C3 A:301;
 Valid;
 none;
 Kd = 5.2 uM
375.488 C18 H25 N5 O2 S CCN(C...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5XPI 2.2 Å EC: 2.3.2.27 STRUCTURE OF UHRF1 TTD IN COMPLEX WITH NV01 HOMO SAPIENS TTD DOMAIN SMALL MOLECULE LIGASE
Ref.: DISCOVERY OF SMALL-MOLECULE ANTAGONISTS OF THE H3K9 BINDING TO UHRF1 TANDEM TUDOR DOMAIN SLAS DISCOV V. 23 930 2018
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 6 families.
1 5XPI Kd = 5.2 uM 8C3 C18 H25 N5 O2 S CCN(CC)CCC....
2 3DB3 Kd = 211 uM THR ALA ARG M3L SER THR 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 5 families.
1 5XPI Kd = 5.2 uM 8C3 C18 H25 N5 O2 S CCN(CC)CCC....
2 3DB3 Kd = 211 uM THR ALA ARG M3L SER THR 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 4 families.
1 5XPI Kd = 5.2 uM 8C3 C18 H25 N5 O2 S CCN(CC)CCC....
2 3DB3 Kd = 211 uM THR ALA ARG M3L SER THR n/a n/a
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 8C3; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 8C3 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: 8C3; 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 : 5XPI; Ligand: 8C3; 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: 5xpi.bio1) has 8 residues
No: Leader PDB Ligand Sequence Similarity
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