Receptor
PDB id Resolution Class Description Source Keywords
4YK5 1.42 Å EC: 5.3.99.3 CRYSTAL STRUCTURES OF MPGES-1 INHIBITOR COMPLEXES HOMO SAPIENS INFLAMMATION ISOMERASE-ISOMERASE INHIBITOR COMPLEX
Ref.: CRYSTAL STRUCTURES OF MPGES-1 INHIBITOR COMPLEXES F BASIS FOR THE RATIONAL DESIGN OF POTENT ANALGESIC A ANTI-INFLAMMATORY THERAPEUTICS. J.MED.CHEM. V. 58 4727 2015
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
4DV A:201;
Valid;
Atoms found LESS than expected: % Diff = 0;
ic50 = 0.96 uM
540.067 C34 H31 Cl F N O2 Cc1cc...
JZR A:204;
Invalid;
none;
submit data
264.315 C12 H24 O6 CCCCC...
BOG A:205;
Invalid;
none;
submit data
292.369 C14 H28 O6 CCCCC...
PG0 A:202;
Invalid;
none;
submit data
120.147 C5 H12 O3 COCCO...
PG4 A:206;
Invalid;
none;
submit data
194.226 C8 H18 O5 C(COC...
GSH A:203;
Valid;
none;
submit data
307.323 C10 H17 N3 O6 S C(CC(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5BQI 1.88 Å EC: 5.3.99.3 DISCOVERY OF A POTENT AND SELECTIVE MPGES-1 INHIBITOR FOR TH TREATMENT OF PAIN HOMO SAPIENS MPGES-1 ENZYME INTEGRAL MEMBRANE PROTEIN TARGETNAME ISOMISOMERASE INHIBITOR COMPLEX
Ref.: DISCOVERY AND CHARACTERIZATION OF 2-ACYLAMINOIMIDAZ MICROSOMAL PROSTAGLANDIN E SYNTHASE-1 INHIBITORS. J.MED.CHEM. V. 59 194 2016
Members (13)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 4AL0 - GSH C10 H17 N3 O6 S C(CC(=O)N[....
2 4YL3 ic50 = 3.94 uM 4U9 C23 H11 Br Cl F4 N3 c1cc(c(c(c....
3 5T36 ic50 = 0.043 uM 755 C18 H25 Cl N2 O3 CC(C)(C)C(....
4 5T37 ic50 = 0.241 uM 758 C16 H19 Cl N4 O2 CC(C)(C)C(....
5 5K0I ic50 = 0.002 uM 6PW C24 H33 N3 O3 Cc1cccc2c1....
6 5BQG ic50 = 17.4 uM 4UJ C16 H11 Cl N2 O S c1ccc(cc1)....
7 5BQI ic50 = 0.9 nM 4UL C23 H22 F5 N5 O2 Cc1c(nc([n....
8 5TL9 ic50 = 1 nM 7DN C30 H35 N3 O3 Cc1cccc2c1....
9 5BQH ic50 < 3 nM 4UK C22 H21 Cl F2 N4 O2 CC(C)C(=O)....
10 4AL1 - 48T C24 H27 N3 O7 S c1ccc(cc1)....
11 4YL0 ic50 = 1.59 uM 4DZ C23 H11 Cl N4 c1ccc2c(c1....
12 4YL1 ic50 = 2.58 uM 4U8 C28 H29 N O3 CC(C)Oc1cc....
13 4YK5 ic50 = 0.96 uM 4DV C34 H31 Cl F N O2 Cc1ccccc1c....
70% Homology Family (14)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 4BPM Ki = 2.4 nM LVJ C27 H32 Cl2 F3 N5 O4 CC(C)(C)C(....
2 4AL0 - GSH C10 H17 N3 O6 S C(CC(=O)N[....
3 4YL3 ic50 = 3.94 uM 4U9 C23 H11 Br Cl F4 N3 c1cc(c(c(c....
4 5T36 ic50 = 0.043 uM 755 C18 H25 Cl N2 O3 CC(C)(C)C(....
5 5T37 ic50 = 0.241 uM 758 C16 H19 Cl N4 O2 CC(C)(C)C(....
6 5K0I ic50 = 0.002 uM 6PW C24 H33 N3 O3 Cc1cccc2c1....
7 5BQG ic50 = 17.4 uM 4UJ C16 H11 Cl N2 O S c1ccc(cc1)....
8 5BQI ic50 = 0.9 nM 4UL C23 H22 F5 N5 O2 Cc1c(nc([n....
9 5TL9 ic50 = 1 nM 7DN C30 H35 N3 O3 Cc1cccc2c1....
10 5BQH ic50 < 3 nM 4UK C22 H21 Cl F2 N4 O2 CC(C)C(=O)....
11 4AL1 - 48T C24 H27 N3 O7 S c1ccc(cc1)....
12 4YL0 ic50 = 1.59 uM 4DZ C23 H11 Cl N4 c1ccc2c(c1....
13 4YL1 ic50 = 2.58 uM 4U8 C28 H29 N O3 CC(C)Oc1cc....
14 4YK5 ic50 = 0.96 uM 4DV C34 H31 Cl F N O2 Cc1ccccc1c....
50% Homology Family (14)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 4BPM Ki = 2.4 nM LVJ C27 H32 Cl2 F3 N5 O4 CC(C)(C)C(....
2 4AL0 - GSH C10 H17 N3 O6 S C(CC(=O)N[....
3 4YL3 ic50 = 3.94 uM 4U9 C23 H11 Br Cl F4 N3 c1cc(c(c(c....
4 5T36 ic50 = 0.043 uM 755 C18 H25 Cl N2 O3 CC(C)(C)C(....
5 5T37 ic50 = 0.241 uM 758 C16 H19 Cl N4 O2 CC(C)(C)C(....
6 5K0I ic50 = 0.002 uM 6PW C24 H33 N3 O3 Cc1cccc2c1....
7 5BQG ic50 = 17.4 uM 4UJ C16 H11 Cl N2 O S c1ccc(cc1)....
8 5BQI ic50 = 0.9 nM 4UL C23 H22 F5 N5 O2 Cc1c(nc([n....
9 5TL9 ic50 = 1 nM 7DN C30 H35 N3 O3 Cc1cccc2c1....
10 5BQH ic50 < 3 nM 4UK C22 H21 Cl F2 N4 O2 CC(C)C(=O)....
11 4AL1 - 48T C24 H27 N3 O7 S c1ccc(cc1)....
12 4YL0 ic50 = 1.59 uM 4DZ C23 H11 Cl N4 c1ccc2c(c1....
13 4YL1 ic50 = 2.58 uM 4U8 C28 H29 N O3 CC(C)Oc1cc....
14 4YK5 ic50 = 0.96 uM 4DV C34 H31 Cl F N O2 Cc1ccccc1c....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 4DV; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 4DV 1 1
Ligand no: 2; Ligand: GSH; Similar ligands found: 52
No: Ligand ECFP6 Tc MDL keys Tc
1 GSH 1 1
2 HCG 0.75 0.973684
3 HGS 0.730769 0.925
4 GSM 0.690909 0.878049
5 GTS 0.672727 0.660714
6 GS8 0.672727 0.840909
7 GDS 0.672727 0.837209
8 GSF 0.660714 0.72549
9 AHE 0.649123 0.9
10 3GC 0.645833 0.918919
11 HGD 0.637931 0.837209
12 GCG 0.6 0.860465
13 KGT 0.592593 0.923077
14 TGG 0.587302 0.9
15 BWS 0.581818 0.871795
16 TS5 0.573529 0.880952
17 GSB 0.528571 0.878049
18 0HH 0.528571 0.782609
19 KSN 0.528302 0.789474
20 GSO 0.521127 0.857143
21 BOB 0.493506 0.75
22 GTB 0.493333 0.631579
23 GBI 0.486842 0.782609
24 48T 0.481013 0.8
25 L9X 0.480519 0.62069
26 GTD 0.480519 0.6
27 ESG 0.480519 0.62069
28 GIP 0.474359 0.6
29 1R4 0.474359 0.62069
30 GPR 0.468354 0.72
31 GBP 0.468354 0.6
32 GPS 0.468354 0.72
33 GAZ 0.457831 0.679245
34 GVX 0.45679 0.8
35 HFV 0.447761 0.8
36 ASV 0.446154 0.9
37 GNB 0.445783 0.6
38 VB1 0.444444 0.9
39 W05 0.444444 0.923077
40 LZ6 0.436782 0.692308
41 ACV 0.430769 0.878049
42 BCV 0.424242 0.9
43 CDH 0.424242 0.818182
44 2G2 0.42029 0.615385
45 HGA 0.42 0.622222
46 MEQ 0.411765 0.658537
47 M8F 0.411765 0.837209
48 TS4 0.410256 0.804348
49 M9F 0.405797 0.837209
50 ACW 0.4 0.8
51 M2W 0.4 0.8
52 KKA 0.4 0.894737
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5BQI; Ligand: GSH; 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: 5bqi.bio1) has 31 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 5BQI; Ligand: GSH; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 5bqi.bio1) has 31 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 5BQI; Ligand: GSH; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 5bqi.bio1) has 31 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 5BQI; Ligand: 4UL; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 5bqi.bio1) has 31 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 5BQI; Ligand: 4UL; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 5) in the query (biounit: 5bqi.bio1) has 31 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 5BQI; Ligand: 4UL; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 6) in the query (biounit: 5bqi.bio1) has 31 residues
No: Leader PDB Ligand Sequence Similarity
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