Receptor
PDB id Resolution Class Description Source Keywords
6ooy 2.5 Å NON-ENZYME: IMMUNE ASYMMETRIC HTNF-ALPHA HOMO SAPIENS TUMOUR NECROSIS FACTOR ALPHA TNF ASYMMETRIC PROTEIN-PROTEINTERACTION INHIBITOR RHEUMATOID ARTHRITIS CYTOKINE
Ref.: SMALL MOLECULES THAT INHIBIT TNF SIGNALLING BY STAB AN ASYMMETRIC FORM OF THE TRIMER. NAT COMMUN V. 10 5795 2019
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
A7M C:201;
 Valid;
 none;
 Kd = 22 uM
266.338 C17 H18 N2 O Cc1cc...
MRD A:201;
 Invalid;
 none;
 submit data
118.174 C6 H14 O2 C[C@H...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
7JRA 2.1 Å NON-ENZYME: IMMUNE HUMAN TNF-ALPHA IN COMPLEX WITH 2-[5-(3-CHLORO-4-{[(1R)-1-(2 FLUOROPHENYL)ETHYL]AMINO}QUINOLIN-6-YL)PYRIMIDIN-2-YL]PROPA HOMO SAPIENS TUMOR NECROSIS FACTOR ALPHA TNF ASYMMETRIC PROTEIN-PROTEIINTERACTION INHIBITOR INHIBITOR CYTOKINE LYMPHOKINE
Ref.: BIOLOGIC-LIKE IN VIVO EFFICACY WITH SMALL MOLECULE INHIBITORS OF TNF ALPHA IDENTIFIED USING SCAFFOLD H AND STRUCTURE-BASED DRUG DESIGN APPROACHES. J.MED.CHEM. V. 63 15050 2020
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 225 families.
1 2AZ5 ic50 = 22 uM 307 C32 H32 F3 N3 O2 Cc1cc2c(cc....
2 7JRA ic50 = 17 nM VGY C24 H22 Cl F N4 O C[C@H](c1c....
3 6OOY Kd = 22 uM A7M C17 H18 N2 O Cc1ccc(c(c....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 67 families.
1 2AZ5 ic50 = 22 uM 307 C32 H32 F3 N3 O2 Cc1cc2c(cc....
2 7JRA ic50 = 17 nM VGY C24 H22 Cl F N4 O C[C@H](c1c....
3 6OOY Kd = 22 uM A7M C17 H18 N2 O Cc1ccc(c(c....
50% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 45 families.
1 2AZ5 ic50 = 22 uM 307 C32 H32 F3 N3 O2 Cc1cc2c(cc....
2 7JRA ic50 = 17 nM VGY C24 H22 Cl F N4 O C[C@H](c1c....
3 6OOY Kd = 22 uM A7M C17 H18 N2 O Cc1ccc(c(c....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: A7M; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 A7M 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: A7M; Similar ligands found: 62
No: Ligand Similarity coefficient
1 S0I 0.9381
2 8P3 0.9208
3 3AK 0.9169
4 1TD 0.9148
5 2N0 0.9137
6 AX8 0.9123
7 FNA 0.9107
8 IMQ 0.9087
9 EZZ 0.9017
10 ZKW 0.9012
11 4P8 0.8980
12 69K 0.8969
13 JA3 0.8940
14 59Y 0.8931
15 F0N 0.8931
16 5E4 0.8903
17 J47 0.8894
18 VGG 0.8892
19 IWH 0.8882
20 CMU 0.8879
21 FVV 0.8870
22 QTS 0.8869
23 7Z9 0.8860
24 1U7 0.8856
25 4E5 0.8840
26 5NB 0.8836
27 9E3 0.8827
28 PW1 0.8822
29 Q9P 0.8809
30 ADN 0.8800
31 IM4 0.8791
32 TBN 0.8780
33 BC3 0.8774
34 NOS 0.8773
35 GAL GLA 0.8761
36 FVY 0.8748
37 XYA 0.8736
38 JMS 0.8736
39 4WF 0.8736
40 EXG 0.8731
41 636 0.8723
42 2H4 0.8704
43 ON1 0.8689
44 3B4 0.8676
45 43P 0.8673
46 URI 0.8668
47 FMB 0.8657
48 TCL 0.8654
49 JVE 0.8638
50 MDR 0.8632
51 4E7 0.8627
52 LXS 0.8605
53 GLC GLC 0.8603
54 N1Y 0.8598
55 GMP 0.8591
56 DYZ 0.8589
57 ZWP 0.8580
58 TAL 0.8570
59 SGV 0.8566
60 DIF 0.8562
61 TH4 0.8519
62 DBM 0.8518
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 7JRA; Ligand: VGY; 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: 7jra.bio1) has 47 residues
No: Leader PDB Ligand Sequence Similarity
APoc FAQ
Feedback