Found 5 hits Enz. Inhib. hit(s) with Target = 'Hematopoietic prostaglandin D synthase' and Ligand = 'BDBM50526485' Target/Host (Institution) | Ligand | Target/Host Links | Ligand Links | Trg + Lig Links | Ki nM | ΔG° kJ/mole | IC50 nM | Kd nM | EC50/IC50 nM | koff s-1 | kon M-1s-1 | pH | Temp °C |
Hematopoietic prostaglandin D synthase
(Homo sapiens (Human)) | BDBM50526485
(CHEMBL4473072)Show SMILES CC(C)(O)[C@H]1CC[C@@H](CC1)NC(=O)c1cnc2cc(OC(F)F)ccc2c1 |r,wU:7.10,wD:4.3,(19.66,-11.66,;20.44,-13,;21.21,-11.66,;21.78,-13.76,;19.12,-13.78,;17.78,-13.01,;16.44,-13.79,;16.46,-15.32,;17.8,-16.09,;19.12,-15.32,;15.13,-16.1,;13.79,-15.34,;13.78,-13.8,;12.47,-16.12,;12.48,-17.67,;11.14,-18.44,;9.81,-17.68,;8.47,-18.45,;7.14,-17.68,;5.81,-18.45,;4.47,-17.68,;3.14,-18.45,;4.48,-16.14,;7.14,-16.14,;8.47,-15.37,;9.81,-16.13,;11.13,-15.36,)| Show InChI InChI=1S/C20H24F2N2O3/c1-20(2,26)14-4-6-15(7-5-14)24-18(25)13-9-12-3-8-16(27-19(21)22)10-17(12)23-11-13/h3,8-11,14-15,19,26H,4-7H2,1-2H3,(H,24,25)/t14-,15- | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| Purchase
MCE PC cid PC sid PDB UniChem
| PDB Article PubMed
| n/a | n/a | 9.90 | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline
Curated by ChEMBL
| Assay Description Inhibition of full-length human His6-tagged HPGDS expressed in Escherichia coli BL21 (DE3) using PGH2 as substrate measured after 90 to 120 secs by R... |
Bioorg Med Chem 27: 1456-1478 (2019)
Article DOI: 10.1016/j.bmc.2019.02.017 BindingDB Entry DOI: 10.7270/Q2QV3R00 |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Hematopoietic prostaglandin D synthase
(Homo sapiens (Human)) | BDBM50526485
(CHEMBL4473072)Show SMILES CC(C)(O)[C@H]1CC[C@@H](CC1)NC(=O)c1cnc2cc(OC(F)F)ccc2c1 |r,wU:7.10,wD:4.3,(19.66,-11.66,;20.44,-13,;21.21,-11.66,;21.78,-13.76,;19.12,-13.78,;17.78,-13.01,;16.44,-13.79,;16.46,-15.32,;17.8,-16.09,;19.12,-15.32,;15.13,-16.1,;13.79,-15.34,;13.78,-13.8,;12.47,-16.12,;12.48,-17.67,;11.14,-18.44,;9.81,-17.68,;8.47,-18.45,;7.14,-17.68,;5.81,-18.45,;4.47,-17.68,;3.14,-18.45,;4.48,-16.14,;7.14,-16.14,;8.47,-15.37,;9.81,-16.13,;11.13,-15.36,)| Show InChI InChI=1S/C20H24F2N2O3/c1-20(2,26)14-4-6-15(7-5-14)24-18(25)13-9-12-3-8-16(27-19(21)22)10-17(12)23-11-13/h3,8-11,14-15,19,26H,4-7H2,1-2H3,(H,24,25)/t14-,15- | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| Purchase
MCE PC cid PC sid PDB UniChem
| PDB
| n/a | n/a | 9.90 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
|
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Hematopoietic prostaglandin D synthase
(Rattus norvegicus) | BDBM50526485
(CHEMBL4473072)Show SMILES CC(C)(O)[C@H]1CC[C@@H](CC1)NC(=O)c1cnc2cc(OC(F)F)ccc2c1 |r,wU:7.10,wD:4.3,(19.66,-11.66,;20.44,-13,;21.21,-11.66,;21.78,-13.76,;19.12,-13.78,;17.78,-13.01,;16.44,-13.79,;16.46,-15.32,;17.8,-16.09,;19.12,-15.32,;15.13,-16.1,;13.79,-15.34,;13.78,-13.8,;12.47,-16.12,;12.48,-17.67,;11.14,-18.44,;9.81,-17.68,;8.47,-18.45,;7.14,-17.68,;5.81,-18.45,;4.47,-17.68,;3.14,-18.45,;4.48,-16.14,;7.14,-16.14,;8.47,-15.37,;9.81,-16.13,;11.13,-15.36,)| Show InChI InChI=1S/C20H24F2N2O3/c1-20(2,26)14-4-6-15(7-5-14)24-18(25)13-9-12-3-8-16(27-19(21)22)10-17(12)23-11-13/h3,8-11,14-15,19,26H,4-7H2,1-2H3,(H,24,25)/t14-,15- | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD GoogleScholar AffyNet
| Purchase
MCE PC cid PC sid PDB UniChem
| Article PubMed
| n/a | n/a | 100 | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline
Curated by ChEMBL
| Assay Description Inhibition of HPGDS in RBL cells assessed as reduction in A23187-induced PGD2 production preincubated for 30 mins followed by A23187 addition and mea... |
Bioorg Med Chem 27: 1456-1478 (2019)
Article DOI: 10.1016/j.bmc.2019.02.017 BindingDB Entry DOI: 10.7270/Q2QV3R00 |
More data for this Ligand-Target Pair | |
Hematopoietic prostaglandin D synthase
(Rattus norvegicus) | BDBM50526485
(CHEMBL4473072)Show SMILES CC(C)(O)[C@H]1CC[C@@H](CC1)NC(=O)c1cnc2cc(OC(F)F)ccc2c1 |r,wU:7.10,wD:4.3,(19.66,-11.66,;20.44,-13,;21.21,-11.66,;21.78,-13.76,;19.12,-13.78,;17.78,-13.01,;16.44,-13.79,;16.46,-15.32,;17.8,-16.09,;19.12,-15.32,;15.13,-16.1,;13.79,-15.34,;13.78,-13.8,;12.47,-16.12,;12.48,-17.67,;11.14,-18.44,;9.81,-17.68,;8.47,-18.45,;7.14,-17.68,;5.81,-18.45,;4.47,-17.68,;3.14,-18.45,;4.48,-16.14,;7.14,-16.14,;8.47,-15.37,;9.81,-16.13,;11.13,-15.36,)| Show InChI InChI=1S/C20H24F2N2O3/c1-20(2,26)14-4-6-15(7-5-14)24-18(25)13-9-12-3-8-16(27-19(21)22)10-17(12)23-11-13/h3,8-11,14-15,19,26H,4-7H2,1-2H3,(H,24,25)/t14-,15- | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD GoogleScholar AffyNet
| Purchase
MCE PC cid PC sid PDB UniChem
| | n/a | n/a | n/a | n/a | 160 | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
|
More data for this Ligand-Target Pair | |
Hematopoietic prostaglandin D synthase
(Homo sapiens (Human)) | BDBM50526485
(CHEMBL4473072)Show SMILES CC(C)(O)[C@H]1CC[C@@H](CC1)NC(=O)c1cnc2cc(OC(F)F)ccc2c1 |r,wU:7.10,wD:4.3,(19.66,-11.66,;20.44,-13,;21.21,-11.66,;21.78,-13.76,;19.12,-13.78,;17.78,-13.01,;16.44,-13.79,;16.46,-15.32,;17.8,-16.09,;19.12,-15.32,;15.13,-16.1,;13.79,-15.34,;13.78,-13.8,;12.47,-16.12,;12.48,-17.67,;11.14,-18.44,;9.81,-17.68,;8.47,-18.45,;7.14,-17.68,;5.81,-18.45,;4.47,-17.68,;3.14,-18.45,;4.48,-16.14,;7.14,-16.14,;8.47,-15.37,;9.81,-16.13,;11.13,-15.36,)| Show InChI InChI=1S/C20H24F2N2O3/c1-20(2,26)14-4-6-15(7-5-14)24-18(25)13-9-12-3-8-16(27-19(21)22)10-17(12)23-11-13/h3,8-11,14-15,19,26H,4-7H2,1-2H3,(H,24,25)/t14-,15- | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| Purchase
MCE PC cid PC sid PDB UniChem
| PDB Article PubMed
| n/a | n/a | n/a | 0.5 | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline
Curated by ChEMBL
| Assay Description Binding affinity to full-length human His6-tagged HPGDS expressed in Escherichia coli BL21 (DE3) by tryptophan fluorescence quenching assay |
Bioorg Med Chem 27: 1456-1478 (2019)
Article DOI: 10.1016/j.bmc.2019.02.017 BindingDB Entry DOI: 10.7270/Q2QV3R00 |
More data for this Ligand-Target Pair | 3D Structure (crystal) |