Receptor
PDB id Resolution Class Description Source Keywords
5NIU 2.01 Å NON-ENZYME: OTHER STRUCTURE OF HUMAN PROGRAMMED CELL DEATH 1 LIGAND 1 (PD-L1) MOLECULAR MASS INHIBITOR HOMO SAPIENS PD-L1 PD-1 IMMUNE CHECKPOINT IMMUNE SYSTEM
Ref.: SMALL-MOLECULE INHIBITORS OF PD-1/PD-L1 IMMUNE CHEC ALLEVIATE THE PD-L1-INDUCED EXHAUSTION OF T-CELLS. ONCOTARGET V. 8 72167 2017
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
8YZ A:201;
D:201;
 Valid;
Valid;
 none;
none;
 submit data
594.654 C35 H34 N2 O7 Cc1cc...
EDO C:201;
A:202;
 Invalid;
Invalid;
 none;
none;
 submit data
62.068 C2 H6 O2 C(CO)...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5NIU 2.01 Å NON-ENZYME: OTHER STRUCTURE OF HUMAN PROGRAMMED CELL DEATH 1 LIGAND 1 (PD-L1) MOLECULAR MASS INHIBITOR HOMO SAPIENS PD-L1 PD-1 IMMUNE CHECKPOINT IMMUNE SYSTEM
Ref.: SMALL-MOLECULE INHIBITORS OF PD-1/PD-L1 IMMUNE CHEC ALLEVIATE THE PD-L1-INDUCED EXHAUSTION OF T-CELLS. ONCOTARGET V. 8 72167 2017
Members (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1610 families.
1 6NOJ - KW7 C12 H11 F N2 O2 COC(=O)c1c....
2 5NIU - 8YZ C35 H34 N2 O7 Cc1cc(c(cc....
3 5J8O - 6GZ C27 H28 Br N O3 Cc1c(cccc1....
4 6NM7 - 22L C12 H8 N2 O S c1ccc(cc1)....
70% Homology Family (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1331 families.
1 5J89 - 6GX C25 H29 N3 O3 Cc1c(cccc1....
2 5N2D ic50 ~ 50 uM 8J8 C27 H32 N2 O4 Cc1c(cccc1....
3 6NOJ - KW7 C12 H11 F N2 O2 COC(=O)c1c....
4 5NIU - 8YZ C35 H34 N2 O7 Cc1cc(c(cc....
5 5J8O - 6GZ C27 H28 Br N O3 Cc1c(cccc1....
6 6NM7 - 22L C12 H8 N2 O S c1ccc(cc1)....
50% Homology Family (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1144 families.
1 5J89 - 6GX C25 H29 N3 O3 Cc1c(cccc1....
2 5N2D ic50 ~ 50 uM 8J8 C27 H32 N2 O4 Cc1c(cccc1....
3 6NOJ - KW7 C12 H11 F N2 O2 COC(=O)c1c....
4 5NIU - 8YZ C35 H34 N2 O7 Cc1cc(c(cc....
5 5J8O - 6GZ C27 H28 Br N O3 Cc1c(cccc1....
6 6NM7 - 22L C12 H8 N2 O S c1ccc(cc1)....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 8YZ; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 8YZ 1 1
2 8HW 0.448529 0.738462
Similar Ligands (3D)
Ligand no: 1; Ligand: 8YZ; 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 : 5NIU; Ligand: 8YZ; 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: 5niu.bio2) has 24 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 5NIU; Ligand: 8YZ; 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: 5niu.bio1) has 28 residues
No: Leader PDB Ligand Sequence Similarity
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