Receptor
PDB id Resolution Class Description Source Keywords
2AZ5 2.1 Å NON-ENZYME: IMMUNE CRYSTAL STRUCTURE OF TNF-ALPHA WITH A SMALL MOLECULE INHIBITOR HOMO SAPIENS TNF-ALPHA TRIMER DISRUPTION BY BINDING OF A SMALL MOLECULE INHIBITOR CYTOKINE
Ref.: SMALL-MOLECULE INHIBITION OF TNF-ALPHA. SCIENCE V. 310 1022 2005
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
307 A:1;
C:2;
Valid;
Valid;
none;
none;
ic50 = 22 uM
547.611 C32 H32 F3 N3 O2 Cc1cc...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2AZ5 2.1 Å NON-ENZYME: IMMUNE CRYSTAL STRUCTURE OF TNF-ALPHA WITH A SMALL MOLECULE INHIBITOR HOMO SAPIENS TNF-ALPHA TRIMER DISRUPTION BY BINDING OF A SMALL MOLECULE INHIBITOR CYTOKINE
Ref.: SMALL-MOLECULE INHIBITION OF TNF-ALPHA. SCIENCE V. 310 1022 2005
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 199 families.
1 2AZ5 ic50 = 22 uM 307 C32 H32 F3 N3 O2 Cc1cc2c(cc....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 65 families.
1 2AZ5 ic50 = 22 uM 307 C32 H32 F3 N3 O2 Cc1cc2c(cc....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 43 families.
1 2AZ5 ic50 = 22 uM 307 C32 H32 F3 N3 O2 Cc1cc2c(cc....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 307; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 307 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2AZ5; Ligand: 307; Similar sites found: 33
This union binding pocket(no: 1) in the query (biounit: 2az5.bio1) has 20 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2I0D MUT 0.03423 0.41159 None
2 4XTX 590 0.007027 0.41914 2.02703
3 3R96 AMP 0.01564 0.40977 2.7027
4 3R96 ACO 0.01564 0.40977 2.7027
5 3RG9 WRA 0.02188 0.40479 2.7027
6 3EM0 CHD 0.007429 0.43549 3.62319
7 4NS0 PIO 0.02726 0.40265 3.7594
8 2RCU BUJ 0.02393 0.41357 4.05405
9 5J75 6GQ 0.003507 0.40882 4.05405
10 3IES M24 0.02059 0.40202 4.05405
11 4CJN QNZ 0.00864 0.42676 4.72973
12 5LIA 6XN 0.01229 0.43532 5.40541
13 5AE2 FYC 0.02533 0.42223 5.40541
14 5AE2 FAD 0.02533 0.42223 5.40541
15 3KRR DQX 0.02118 0.42092 5.40541
16 2A1L PCW 0.02493 0.40568 5.40541
17 3L5R 47X 0.03166 0.42177 5.7377
18 1I7M CG 0.004857 0.42503 5.97015
19 1SS4 GSH 0.01747 0.43345 6.08108
20 3DLG GWE 0.04693 0.40342 6.75676
21 3HUJ AGH 0.02724 0.40628 7.07071
22 3OV6 MK0 0.009679 0.4127 7.43243
23 5ALC TIQ 0.009506 0.41044 7.43243
24 1MHC FME TYR PHE ILE ASN ILE LEU THR LEU 0.004107 0.43495 8.08081
25 4B0T ADP 0.01163 0.40218 8.10811
26 5UKL SIX 0.008844 0.41049 9.45946
27 4CS4 AXZ 0.03009 0.40254 9.45946
28 5BVE 4VG 0.00678 0.44433 11.4865
29 5LXT GTP 0.0275 0.41986 11.4865
30 1LSH PLD 0.004602 0.42629 12.8378
31 4QAC KK3 0.008586 0.40964 12.8378
32 2VDF OCT 0.0001233 0.46865 13.5135
33 3LKJ LKJ 0.0000002881 0.62353 46.0993
Pocket No.: 2; Query (leader) PDB : 2AZ5; Ligand: 307; 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: 2az5.bio1) has 20 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Feedback