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 1256 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 (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1068 families.
1 5J89 - 6GX C25 H29 N3 O3 Cc1c(cccc1....
2 5N2D ic50 = 100 nM 8J8 C27 H32 N2 O4 Cc1c(cccc1....
3 5J8O - 6GZ C27 H28 Br N O3 Cc1c(cccc1....
50% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 922 families.
1 5J89 - 6GX C25 H29 N3 O3 Cc1c(cccc1....
2 5N2D ic50 = 100 nM 8J8 C27 H32 N2 O4 Cc1c(cccc1....
3 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: 50
This union binding pocket(no: 1) in the query (biounit: 5n2d.bio1) has 21 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1KGI T4A 0.00074 0.45006 None
2 4XTX 590 0.007316 0.41223 None
3 1TT8 PHB 0.00783 0.40806 None
4 3EFS BTN 0.006264 0.40223 None
5 2X34 UQ8 0.03095 0.40073 None
6 1QY1 PRZ 0.002693 0.42186 1.38889
7 2YKL NLD 0.001659 0.40344 1.38889
8 3QCQ 3Q0 0.00585 0.45619 2.08333
9 5A07 GDP 0.01502 0.4033 2.08333
10 4QAC KK3 0.009015 0.40069 2.77778
11 2I0D MUT 0.03194 0.4103 3.0303
12 5AE2 FYC 0.02119 0.42321 3.47222
13 5AE2 FAD 0.02119 0.42321 3.47222
14 4DXD 9PC 0.002486 0.4124 3.47222
15 1DZK PRZ 0.005688 0.41128 3.47222
16 5XDT ZI7 0.008029 0.40902 3.47222
17 4B2Z P5S 0.008779 0.41936 4.16667
18 2JBM SRT 0.00741 0.40839 4.16667
19 1T3Q MCN 0.007816 0.41955 4.86111
20 1N07 FMN 0.01353 0.40519 4.86111
21 4ITH RCM 0.008478 0.40017 4.86111
22 4FFG 0U8 0.008201 0.44695 5.55556
23 1ZB6 DIN 0.002335 0.43448 5.55556
24 3G5D 1N1 0.01479 0.41772 5.55556
25 1ZB6 GST 0.007244 0.41378 5.55556
26 4A0M NAD 0.01032 0.41174 5.55556
27 2AG4 OLA 0.04035 0.40404 5.55556
28 3G08 FEE 0.01819 0.41643 6.06061
29 3ZJX BOG 0.007063 0.4307 6.94444
30 2Y91 98J 0.01084 0.42944 7.63889
31 5L2J 6UL 0.02327 0.41714 8.16327
32 5L2J 70E 0.02459 0.41714 8.16327
33 5XS3 VAL ARG SER ARG ARG CYS LEU ARG LEU 0.04227 0.40303 8.16327
34 2DQU CPD 0.008088 0.40744 8.33333
35 3VBK COA 0.001586 0.45824 8.78049
36 3VBK 0FX 0.002563 0.45139 8.78049
37 2WOX NDP 0.01328 0.40783 9.02778
38 3DLG GWE 0.02196 0.41715 10.4167
39 2CJU PHX 0.0262 0.40027 10.7438
40 5TVM PUT 0.02023 0.40446 11.1111
41 3L5R 47X 0.03059 0.41971 11.4754
42 1IF7 SBR 0.04472 0.41347 11.8056
43 4FE2 AIR 0.01483 0.40358 11.8056
44 1I7M CG 0.006027 0.42715 11.9403
45 1LSH PLD 0.00398 0.42551 14.5833
46 1K0E TRP 0.001225 0.41197 18.75
47 5U98 1KX 0.005865 0.42958 21.5278
48 4CQE CQE 0.008259 0.40067 26.3889
49 4F7E 0SH 0.007297 0.42413 27.7778
50 2IU8 PLM 0.00218 0.41108 34.7222
Pocket No.: 2; Query (leader) PDB : 5N2D; Ligand: 8J8; Similar sites found: 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 P-value (APoc) PS_Score (APoc) Sequence Similarity
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