Receptor
PDB id Resolution Class Description Source Keywords
4AL1 1.95 Å EC: 5.3.99.3 CRYSTAL STRUCTURE OF HUMAN PS-1 GSH-ANALOG COMPLEX HOMO SAPIENS ISOMERASE MEMBRANE PROTEIN LIPID BIOSYNTHESIS
Ref.: CRYSTAL STRUCTURE OF MICROSOMAL PROSTAGLANDIN E2 SY PROVIDES INSIGHT INTO DIVERSITY IN THE MAPEG SUPERF PROC.NATL.ACAD.SCI.USA V. 110 3806 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
48T A:1153;
Valid;
none;
submit data
501.552 C24 H27 N3 O7 S c1ccc...
PLM A:202;
A:203;
Invalid;
Invalid;
none;
none;
submit data
256.424 C16 H32 O2 CCCCC...
BOG A:201;
Invalid;
none;
submit data
292.369 C14 H28 O6 CCCCC...
SO4 A:204;
Invalid;
none;
submit data
96.063 O4 S [O-]S...
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: 48T; Similar ligands found: 27
No: Ligand ECFP6 Tc MDL keys Tc
1 48T 1 1
2 1R4 0.694118 0.683333
3 GSB 0.6 0.909091
4 GSO 0.593023 0.931818
5 HGD 0.56962 0.72
6 AHE 0.556962 0.804348
7 GSM 0.544304 0.787234
8 GS8 0.531646 0.692308
9 GDS 0.531646 0.72
10 GVX 0.515464 0.795918
11 0HH 0.511111 0.711538
12 GBI 0.510638 0.816327
13 GTB 0.5 0.666667
14 TGG 0.482759 0.765957
15 GSH 0.481013 0.8
16 GPS 0.479592 0.823529
17 GPR 0.479592 0.823529
18 GIP 0.454545 0.609375
19 GSF 0.452381 0.610169
20 GBP 0.45 0.609375
21 GNB 0.446602 0.609375
22 BOB 0.44 0.685185
23 LZ6 0.439252 0.727273
24 GAZ 0.415094 0.714286
25 VWW 0.40404 0.909091
26 GTX 0.4 0.698113
27 GBX 0.4 0.792453
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5BQI; Ligand: GSH; Similar sites found: 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 P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 5BQI; Ligand: 4UL; 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: 5bqi.bio1) has 31 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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