Receptor
PDB id Resolution Class Description Source Keywords
6VL4 1.4 Å EC: 5.3.99.3 CRYSTAL STRUCTURE OF MPGES-1 BOUND TO DG-031 HOMO SAPIENS MPGES-1 MEMBRANE PROTEIN ISOMERASE
Ref.: STRUCTURE-BASED, MULTI-TARGETED DRUG DISCOVERY APPR EICOSANOID INHIBITION: DUAL INHIBITORS OF MPGES-1 A 5-LIPOXYGENASE ACTIVATING PROTEIN (FLAP). BIOCHIM BIOPHYS ACTA GEN V.1865 29800 2020 SUBJ
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
QY1 A:201;
 Valid;
 none;
 submit data
361.434 C23 H23 N O3 c1ccc...
PG4 A:204;
A:203;
 Invalid;
Invalid;
 none;
none;
 submit data
194.226 C8 H18 O5 C(COC...
BOG A:202;
 Valid;
 none;
 submit data
292.369 C14 H28 O6 CCCCC...
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 (14)
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 6VL4 - BOG C14 H28 O6 CCCCCCCCO[....
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....
70% Homology Family (15)
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 6VL4 - BOG C14 H28 O6 CCCCCCCCO[....
14 4YL1 ic50 = 2.58 uM 4U8 C28 H29 N O3 CC(C)Oc1cc....
15 4YK5 ic50 = 0.96 uM 4DV C34 H31 Cl F N O2 Cc1ccccc1c....
50% Homology Family (15)
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 6VL4 - BOG C14 H28 O6 CCCCCCCCO[....
14 4YL1 ic50 = 2.58 uM 4U8 C28 H29 N O3 CC(C)Oc1cc....
15 4YK5 ic50 = 0.96 uM 4DV C34 H31 Cl F N O2 Cc1ccccc1c....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: QY1; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 QY1 1 1
2 2ZT 0.423529 0.625
Ligand no: 2; Ligand: BOG; Similar ligands found: 62
No: Ligand ECFP6 Tc MDL keys Tc
1 BNG 1 1
2 BOG 1 1
3 HSJ 1 1
4 KGM 0.976744 1
5 B7G 0.976744 1
6 HEX GLC 0.909091 0.975
7 BHG 0.909091 0.975
8 JZR 0.909091 0.975
9 AFO 0.886364 0.904762
10 DEG 0.76087 0.9
11 CQX 0.740741 0.97561
12 LMU 0.719298 0.952381
13 LMT 0.719298 0.952381
14 UMQ 0.719298 0.952381
15 DMU 0.719298 0.952381
16 XNS 0.637931 0.904762
17 DR4 0.637931 0.904762
18 FK9 0.607143 0.904762
19 GLC NBU GAL GLA 0.548387 0.880952
20 BHE 0.545455 0.930233
21 L6T 0.539683 0.930233
22 J5B 0.537037 0.829268
23 EBQ 0.537037 0.829268
24 BGL 0.526316 1
25 6UZ 0.507463 0.795455
26 OPM MAN MAN 0.507246 0.928571
27 HSH GLA FUC 0.492958 0.930233
28 4YA 0.492537 0.930233
29 AOG FUC 0.485714 0.769231
30 FEE 0.480519 0.754717
31 BGC 5VQ GAL GLA 0.47619 0.833333
32 GM3 0.473684 0.769231
33 MA4 0.465753 0.833333
34 AGH 0.461538 0.754717
35 F61 0.461538 0.754717
36 0SH 0.461538 0.754717
37 PBS 0.461538 0.754717
38 DA8 0.458333 0.930233
39 10M 0.457143 0.888889
40 RGG 0.454545 0.731707
41 CM5 0.452055 0.833333
42 SOG 0.45 0.883721
43 MMA MAN 0.440678 0.744186
44 GYP 0.44 0.756098
45 MMA 0.44 0.756098
46 MBG 0.44 0.756098
47 AMG 0.44 0.756098
48 AIG FUC 0.43662 0.769231
49 U2D GLC 0.43662 0.930233
50 GLC EDO GLC 0.435484 0.744186
51 03F 0.433735 0.740741
52 HTG 0.433333 0.883721
53 AD7 0.432432 0.769231
54 GAL SPH NER 0.428571 0.754717
55 1O2 0.421687 0.909091
56 MK0 0.421053 0.784314
57 3TF 0.416667 0.909091
58 DGD 0.416667 0.888889
59 JLS 0.413793 0.740741
60 BHG FUC 0.410959 0.930233
61 BGC GLC GLC GLC GLC 0.409836 0.738095
62 BGC GLC GLC GLC GLC GLC 0.409836 0.738095
Similar Ligands (3D)
Ligand no: 1; Ligand: QY1; Similar ligands found: 2
No: Ligand Similarity coefficient
1 M8P 0.8740
2 8VJ 0.8534
Ligand no: 2; Ligand: BOG; Similar ligands found: 34
No: Ligand Similarity coefficient
1 JWH 0.9255
2 NND 0.9213
3 LGS 0.9137
4 AMF 0.9104
5 RNB 0.9056
6 DHP 0.9023
7 3NB 0.9023
8 GLC HEX 0.9010
9 JWW 0.8994
10 AI7 0.8887
11 DCQ 0.8854
12 22S 0.8838
13 AM3 0.8822
14 OXR 0.8803
15 17T 0.8781
16 16O 0.8774
17 17S 0.8768
18 20X 0.8756
19 18S 0.8742
20 26Y 0.8730
21 BZD 0.8722
22 DL6 0.8720
23 8P5 0.8700
24 12E 0.8690
25 UQ2 0.8661
26 23V 0.8661
27 RTL 0.8648
28 RET 0.8641
29 AZE 0.8637
30 22O 0.8595
31 SNP 0.8589
32 QDR 0.8584
33 IDE 0.8582
34 KWK 0.8526
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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