Receptor
PDB id Resolution Class Description Source Keywords
5N2F 1.7 Å NON-ENZYME: OTHER STRUCTURE OF PD-L1/SMALL-MOLECULE INHIBITOR COMPLEX HOMO SAPIENS PD-L1 PD-1 SMALL-MOLECULE INHIBITOR IMMUNE SYSTEM
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
8HW B:201;
Valid;
none;
ic50 = 80 nM
497.487 C27 H25 F2 N O6 Cc1c(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5N2F 1.7 Å NON-ENZYME: OTHER STRUCTURE OF PD-L1/SMALL-MOLECULE INHIBITOR COMPLEX HOMO SAPIENS PD-L1 PD-1 SMALL-MOLECULE INHIBITOR IMMUNE SYSTEM
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 (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1256 families.
1 5N2F ic50 = 80 nM 8HW C27 H25 F2 N O6 Cc1c(cccc1....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1068 families.
1 5N2F ic50 = 80 nM 8HW C27 H25 F2 N O6 Cc1c(cccc1....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 922 families.
1 5N2F ic50 = 80 nM 8HW C27 H25 F2 N O6 Cc1c(cccc1....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 8HW; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 8HW 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5N2F; Ligand: 8HW; Similar sites found: 39
This union binding pocket(no: 1) in the query (biounit: 5n2f.bio1) has 24 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2ZHL NAG GAL GAL NAG 0.00564 0.42493 None
2 1KGI T4A 0.002276 0.41792 None
3 1TT8 PHB 0.005831 0.40412 None
4 3EFS BTN 0.001897 0.40405 None
5 5A89 FMN 0.01602 0.40248 None
6 5A89 ADP 0.01602 0.40248 None
7 1QY1 PRZ 0.004171 0.40102 1.6129
8 3QCQ 3Q0 0.008957 0.43768 2.41935
9 4DXD 9PC 0.0006129 0.44753 4.03226
10 5AE2 FYC 0.01062 0.42926 4.03226
11 5AE2 FAD 0.01062 0.42926 4.03226
12 4HWT 1B2 0.0009986 0.41576 4.03226
13 1DZK PRZ 0.008021 0.40987 4.03226
14 2Y6Q I7T 0.02017 0.40222 4.03226
15 4KBA 1QM 0.0133 0.41521 4.83871
16 4P8K 38C 0.0101 0.42407 5.64516
17 4P8K FAD 0.00976 0.42407 5.64516
18 1T3Q MCN 0.01027 0.40507 5.64516
19 1ZB6 GST 0.005754 0.40864 6.45161
20 5EW9 5VC 0.006453 0.4508 8.06452
21 3ZJX BOG 0.007848 0.433 8.06452
22 1N07 FMN 0.003036 0.42445 8.06452
23 2Y8L ADP 0.01872 0.40677 8.06452
24 2WLG SOP 0.02407 0.40175 8.06452
25 5L2J 6UL 0.001816 0.46076 8.16327
26 5L2J 70E 0.01055 0.42642 8.16327
27 5XS3 VAL ARG SER ARG ARG CYS LEU ARG LEU 0.01452 0.41739 8.16327
28 3VBK COA 0.002525 0.43818 8.78049
29 3VBK 0FX 0.003546 0.43452 8.78049
30 1D5Z ACE ALC ARG ALA ODA SER LEU NH2 0.01002 0.40443 8.87097
31 3G08 FEE 0.005154 0.43315 10.4839
32 1I7M CG 0.01504 0.41251 11.9403
33 1I7M PUT 0.01731 0.40326 11.9403
34 3GUZ PAF 0.01722 0.41763 12.0968
35 1S4P GDP 0.01595 0.40325 12.0968
36 1LSH PLD 0.001446 0.43411 16.9355
37 5U98 1KX 0.0062 0.41888 25
38 4F7E 0SH 0.004928 0.42225 32.2581
39 2IU8 PLM 0.001266 0.43026 33.3333
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