Receptor
PDB id Resolution Class Description Source Keywords
5N2D 2.35 Å NON-ENZYME: OTHER STRUCTURE OF PD-L1/SMALL-MOLECULE INHIBITOR COMPLEX HOMO SAPIENS PD-L1 PD-1 SMALL-MOLECULE INHIBITOR CELL CYCLE
Ref.: SMALL-MOLECULE INHIBITORS OF THE PROGRAMMED CELL DEATH-1/PROGRAMMED DEATH-LIGAND 1 (PD-1/PD-L1) INTE VIA TRANSIENTLY INDUCED PROTEIN STATES AND DIMERIZA PD-L1. J. MED. CHEM. V. 60 5857 2017
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
8J8 B:201;
D:201;
Valid;
Valid;
none;
none;
ic50 = 100 nM
448.554 C27 H32 N2 O4 Cc1c(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5N2D 2.35 Å NON-ENZYME: OTHER STRUCTURE OF PD-L1/SMALL-MOLECULE INHIBITOR COMPLEX HOMO SAPIENS PD-L1 PD-1 SMALL-MOLECULE INHIBITOR CELL CYCLE
Ref.: SMALL-MOLECULE INHIBITORS OF THE PROGRAMMED CELL DEATH-1/PROGRAMMED DEATH-LIGAND 1 (PD-1/PD-L1) INTE VIA TRANSIENTLY INDUCED PROTEIN STATES AND DIMERIZA PD-L1. J. MED. CHEM. V. 60 5857 2017
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1443 families.
1 5J89 - 6GX C25 H29 N3 O3 Cc1c(cccc1....
2 5N2D ic50 = 100 nM 8J8 C27 H32 N2 O4 Cc1c(cccc1....
70% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1205 families.
1 5J89 - 6GX C25 H29 N3 O3 Cc1c(cccc1....
2 5N2D ic50 = 100 nM 8J8 C27 H32 N2 O4 Cc1c(cccc1....
3 5NIU - 8YZ C35 H34 N2 O7 Cc1cc(c(cc....
4 5J8O - 6GZ C27 H28 Br N O3 Cc1c(cccc1....
50% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1039 families.
1 5J89 - 6GX C25 H29 N3 O3 Cc1c(cccc1....
2 5N2D ic50 = 100 nM 8J8 C27 H32 N2 O4 Cc1c(cccc1....
3 5NIU - 8YZ C35 H34 N2 O7 Cc1cc(c(cc....
4 5J8O - 6GZ C27 H28 Br N O3 Cc1c(cccc1....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 8J8; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 8J8 1 1
2 6GX 0.569892 0.872727
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5N2D; Ligand: 8J8; 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: 5n2d.bio1) has 21 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 5N2D; Ligand: 8J8; 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: 5n2d.bio1) has 21 residues
No: Leader PDB Ligand Sequence Similarity
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