BDBM50116538 3-{[3-(4-Benzyl-phenoxy)-propyl]-methyl-amino}-propionic acid; hydrochloride::CHEMBL112671::CHEMBL543405::SC-57461A

SMILES: CN(CCCOc1ccc(Cc2ccccc2)cc1)CCC(O)=O

InChI Key: InChIKey=HSXNVULMYZGNGF-UHFFFAOYSA-N

Data: 1 KI  4 IC50  3 Kd

PDB links: 2 PDB IDs match this monomer.

Find this compound or compounds like it in BindingDB or PDB:

Substructure Similarity at least:  must be >=0.5 Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 8 hits for monomerid = 50116538   

Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kcal/mole	IC50 nM	Kd nM	EC50/IC50 nM	koff s-1	kon M-1s-1	pH	Temp °C
Leukotriene A4 hydrolase (Homo sapiens (Human))	BDBM50116538 (3-{[3-(4-Benzyl-phenoxy)-propyl]-methyl-amino}-pro...) Show SMILES CN(CCCOc1ccc(Cc2ccccc2)cc1)CCC(O)=O Show InChI InChI=1S/C20H25NO3/c1-21(14-12-20(22)23)13-5-15-24-19-10-8-18(9-11-19)16-17-6-3-2-4-7-17/h2-4,6-11H,5,12-16H2,1H3,(H,22,23)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid PDB UniChem Similars	PDB Article PubMed	3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Goethe University Frankfurt Curated by ChEMBL					Assay Description Non-competitive inhibition of human C-terminal his6-tagged/N-terminal T7 gene leader sequence-tagged LTA4H using varying levels of L-arginine-7-amino...				Bioorg Med Chem 24: 5243-5248 (2016) Article DOI: 10.1016/j.bmc.2016.08.047 BindingDB Entry DOI: 10.7270/Q2959KH9
					More data for this Ligand-Target Pair				3D Structure (crystal)
Leukotriene A4 hydrolase (Homo sapiens (Human))	BDBM50116538 (3-{[3-(4-Benzyl-phenoxy)-propyl]-methyl-amino}-pro...) Show SMILES CN(CCCOc1ccc(Cc2ccccc2)cc1)CCC(O)=O Show InChI InChI=1S/C20H25NO3/c1-21(14-12-20(22)23)13-5-15-24-19-10-8-18(9-11-19)16-17-6-3-2-4-7-17/h2-4,6-11H,5,12-16H2,1H3,(H,22,23)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid PDB UniChem Similars	PDB PubMed	n/a	n/a	2.5	n/a	n/a	n/a	n/a	n/a	n/a
Pharmacia Corporation Curated by ChEMBL					Assay Description Inhibition of leukotriene A4 hydrolase in human recombinant assay				Bioorg Med Chem Lett 12: 3383-6 (2002) BindingDB Entry DOI: 10.7270/Q2N8795W
					More data for this Ligand-Target Pair				3D Structure (crystal)
Leukotriene A4 hydrolase (Homo sapiens (Human))	BDBM50116538 (3-{[3-(4-Benzyl-phenoxy)-propyl]-methyl-amino}-pro...) Show SMILES CN(CCCOc1ccc(Cc2ccccc2)cc1)CCC(O)=O Show InChI InChI=1S/C20H25NO3/c1-21(14-12-20(22)23)13-5-15-24-19-10-8-18(9-11-19)16-17-6-3-2-4-7-17/h2-4,6-11H,5,12-16H2,1H3,(H,22,23)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid PDB UniChem Similars	PDB PubMed	n/a	n/a	2.5	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Inhibition of human leukotriene A4 hydrolase (LTA-4).				J Med Chem 45: 3482-90 (2002) BindingDB Entry DOI: 10.7270/Q2DV1KMF
					More data for this Ligand-Target Pair				3D Structure (crystal)
Leukotriene A4 hydrolase (Homo sapiens (Human))	BDBM50116538 (3-{[3-(4-Benzyl-phenoxy)-propyl]-methyl-amino}-pro...) Show SMILES CN(CCCOc1ccc(Cc2ccccc2)cc1)CCC(O)=O Show InChI InChI=1S/C20H25NO3/c1-21(14-12-20(22)23)13-5-15-24-19-10-8-18(9-11-19)16-17-6-3-2-4-7-17/h2-4,6-11H,5,12-16H2,1H3,(H,22,23)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	n/a	290	n/a	n/a	n/a	n/a	n/a
Goethe University Frankfurt Curated by ChEMBL					Assay Description Binding affinity to human C-terminal his6-tagged/N-terminal T7 gene leader sequence-tagged LTA4H at 25 degC by ITC method				Bioorg Med Chem 24: 5243-5248 (2016) Article DOI: 10.1016/j.bmc.2016.08.047 BindingDB Entry DOI: 10.7270/Q2959KH9
					More data for this Ligand-Target Pair				3D Structure (crystal)
Leukotriene A4 hydrolase (Homo sapiens (Human))	BDBM50116538 (3-{[3-(4-Benzyl-phenoxy)-propyl]-methyl-amino}-pro...) Show SMILES CN(CCCOc1ccc(Cc2ccccc2)cc1)CCC(O)=O Show InChI InChI=1S/C20H25NO3/c1-21(14-12-20(22)23)13-5-15-24-19-10-8-18(9-11-19)16-17-6-3-2-4-7-17/h2-4,6-11H,5,12-16H2,1H3,(H,22,23)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	n/a	60	n/a	n/a	n/a	n/a	n/a
Goethe University Frankfurt Curated by ChEMBL					Assay Description Binding affinity to human C-terminal his6-tagged/N-terminal T7 gene leader sequence-tagged LTA4H at 15 degC by ITC method				Bioorg Med Chem 24: 5243-5248 (2016) Article DOI: 10.1016/j.bmc.2016.08.047 BindingDB Entry DOI: 10.7270/Q2959KH9
					More data for this Ligand-Target Pair				3D Structure (crystal)
Leukotriene A4 hydrolase (Homo sapiens (Human))	BDBM50116538 (3-{[3-(4-Benzyl-phenoxy)-propyl]-methyl-amino}-pro...) Show SMILES CN(CCCOc1ccc(Cc2ccccc2)cc1)CCC(O)=O Show InChI InChI=1S/C20H25NO3/c1-21(14-12-20(22)23)13-5-15-24-19-10-8-18(9-11-19)16-17-6-3-2-4-7-17/h2-4,6-11H,5,12-16H2,1H3,(H,22,23)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	6	n/a	n/a	n/a	n/a	n/a	n/a
Goethe University Frankfurt Curated by ChEMBL					Assay Description Inhibition of human C-terminal his6-tagged/N-terminal T7 gene leader sequence-tagged LTA4H using L-arginine-7-amino-4-Methylcoumarine as substrate pr...				Bioorg Med Chem 24: 5243-5248 (2016) Article DOI: 10.1016/j.bmc.2016.08.047 BindingDB Entry DOI: 10.7270/Q2959KH9
					More data for this Ligand-Target Pair				3D Structure (crystal)
Leukotriene A4 hydrolase (Homo sapiens (Human))	BDBM50116538 (3-{[3-(4-Benzyl-phenoxy)-propyl]-methyl-amino}-pro...) Show SMILES CN(CCCOc1ccc(Cc2ccccc2)cc1)CCC(O)=O Show InChI InChI=1S/C20H25NO3/c1-21(14-12-20(22)23)13-5-15-24-19-10-8-18(9-11-19)16-17-6-3-2-4-7-17/h2-4,6-11H,5,12-16H2,1H3,(H,22,23)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid PDB UniChem Similars	PDB PubMed	n/a	n/a	49	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Inhibition of human whole blood LTB-4 production (Leukotriene B-4).				J Med Chem 45: 3482-90 (2002) BindingDB Entry DOI: 10.7270/Q2DV1KMF
					More data for this Ligand-Target Pair				3D Structure (crystal)
Leukotriene A4 hydrolase (Homo sapiens (Human))	BDBM50116538 (3-{[3-(4-Benzyl-phenoxy)-propyl]-methyl-amino}-pro...) Show SMILES CN(CCCOc1ccc(Cc2ccccc2)cc1)CCC(O)=O Show InChI InChI=1S/C20H25NO3/c1-21(14-12-20(22)23)13-5-15-24-19-10-8-18(9-11-19)16-17-6-3-2-4-7-17/h2-4,6-11H,5,12-16H2,1H3,(H,22,23)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	n/a	350	n/a	n/a	n/a	n/a	n/a
Goethe University Frankfurt Curated by ChEMBL					Assay Description Binding affinity to human C-terminal his6-tagged/N-terminal T7 gene leader sequence-tagged LTA4H at 35 degC by ITC method				Bioorg Med Chem 24: 5243-5248 (2016) Article DOI: 10.1016/j.bmc.2016.08.047 BindingDB Entry DOI: 10.7270/Q2959KH9
					More data for this Ligand-Target Pair				3D Structure (crystal)