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Receptor
PDB id Resolution Class Description Source Keywords
2AZ5 2.1 Å NON-ENZYME: IMMUNE CRYSTAL STRUCTURE OF TNF-ALPHA WITH A SMALL MOLECULE INHIBIT HOMO SAPIENS TNF-ALPHA TRIMER DISRUPTION BY BINDING OF A SMALL MOLECULE ICYTOKINE
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...
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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 INHIBIT HOMO SAPIENS TNF-ALPHA TRIMER DISRUPTION BY BINDING OF A SMALL MOLECULE ICYTOKINE
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 208 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 62 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 42 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 with APoc: 73
This union binding pocket(no: 1) in the query (biounit: 2az5.bio1) has 20 residues
No: Leader PDB Ligand Sequence Similarity
1 6GNO XDI None
2 3IWD M2T None
3 6B79 ORA None
4 5ANU 58T 2.02703
5 3PE2 E1B 2.02703
6 4XTX 590 2.02703
7 3R96 ACO 2.7027
8 3R96 AMP 2.7027
9 3RG9 WRA 2.7027
10 4R57 ACO 2.7027
11 1M26 GAL A2G 3.00752
12 1SBR VIB 3.37838
13 4RKX 3S9 3.37838
14 3EM0 CHD 3.62319
15 4NS0 PIO 3.7594
16 6E1Q CFA 4.05405
17 2AG4 LP3 4.05405
18 2AG4 OLA 4.05405
19 2DUR MAN MAN 4.05405
20 5KJW 53C 4.05405
21 2RCU BUJ 4.05405
22 5J75 6GQ 4.05405
23 1XVB BHL BHL 4.05405
24 1F9V ADP 4.05405
25 5TZO 7V7 4.05405
26 5H06 MAL 4.05405
27 3IES M24 4.05405
28 4CJN QNZ 4.72973
29 5KWW 6YA 5.40541
30 5AE2 FYC 5.40541
31 5AE2 FAD 5.40541
32 5LIA 6XN 5.40541
33 2A1L PCW 5.40541
34 6F97 FAD 5.40541
35 3L5R 47X 5.7377
36 1I7M CG 5.97015
37 1SS4 GSH 6.08108
38 3H0L ADP 6.08108
39 4GLW NMN 6.08108
40 3TCT 3MI 6.29921
41 4WOE ADP 6.75676
42 2OJW ADP 6.75676
43 3HUJ AGH 7.07071
44 3OV6 MK0 7.43243
45 1MHC FME TYR PHE ILE ASN ILE LEU THR LEU 8.08081
46 5OCG 9R5 8.10811
47 4NV7 COA 8.10811
48 6FA4 D1W 8.10811
49 4B0T ADP 8.10811
50 1TT8 PHB 8.10811
51 5X20 AOT 8.10811
52 5FUI APY 8.33333
53 1UYY BGC BGC 8.39695
54 4RUS NAG 8.78378
55 1GPM AMP 8.78378
56 2VL1 GLY GLY 9.45946
57 4Z3E GAL NGA GLA BGC GAL 9.45946
58 5UKL SIX 9.45946
59 4CS4 AXZ 9.45946
60 5TUF TDC 10.8108
61 1U1J MET 11.4865
62 5LXT GTP 11.4865
63 5TPU TYD 12.2302
64 4QAC KK3 12.8378
65 1LSH PLD 12.8378
66 2VDF OCT 13.5135
67 4WCX MET 13.5135
68 4K55 H6P 13.5135
69 2JC9 ADN 14.8649
70 5TVF CGQ 17.5676
71 2Z3U CRR 27.027
72 5LUN OGA 31.7568
73 3LKJ LKJ 46.0993
Pocket No.: 2; Query (leader) PDB : 2AZ5; Ligand: 307; Similar sites found with APoc: 12
This union binding pocket(no: 2) in the query (biounit: 2az5.bio1) has 20 residues
No: Leader PDB Ligand Sequence Similarity
1 2BS5 BGC GAL FUC None
2 1JLV GSH 2.7027
3 4USI ATP 3.37838
4 3CBC DBS 4.05405
5 5LN8 GAL 5.34351
6 4FFG 0U8 6.08108
7 5WKC PXD 6.75676
8 1OFL NGK GCD 8.10811
9 3G2Y GF4 8.10811
10 4RKK GLC GLC GLC GLC GLC GLC 8.10811
11 4MPO AMP 10.8108
12 3L9R L9R 19.3878
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