BDBM50101417 CHEMBL539928::[1-Dimethylaminomethyl-2-(1H-indol-3-yl)-1-(1-phenyl-ethylcarbamoyl)-ethyl]-carbamic acid benzofuran-2-ylmethyl ester

SMILES: C[C@H](NC(=O)[C@@](CN(C)C)(Cc1c[nH]c2ccccc12)NC(=O)OCc1cc2ccccc2o1)c1ccccc1

InChI Key: InChIKey=WZOWWAMXPMFHTB-ICACTRECSA-N

Data: 3 IC50

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 3 hits for monomerid = 50101417   

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
Neurokinin 1 receptor (Homo sapiens (Human))	BDBM50101417 (CHEMBL539928 | [1-Dimethylaminomethyl-2-(1H-indol-...) Show SMILES C[C@H](NC(=O)[C@@](CN(C)C)(Cc1c[nH]c2ccccc12)NC(=O)OCc1cc2ccccc2o1)c1ccccc1 Show InChI InChI=1S/C32H34N4O4/c1-22(23-11-5-4-6-12-23)34-30(37)32(21-36(2)3,18-25-19-33-28-15-9-8-14-27(25)28)35-31(38)39-20-26-17-24-13-7-10-16-29(24)40-26/h4-17,19,22,33H,18,20-21H2,1-3H3,(H,34,37)(H,35,38)/t22-,32-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	0.460	n/a	n/a	n/a	n/a	n/a	n/a
Cambridge University Forvie Site Curated by ChEMBL					Assay Description Inhibition of specific binding at tachykinin receptor 1				J Med Chem 44: 2276-85 (2001) BindingDB Entry DOI: 10.7270/Q2XS5TN8
					More data for this Ligand-Target Pair
Neurokinin 1 receptor (Homo sapiens (Human))	BDBM50101417 (CHEMBL539928 | [1-Dimethylaminomethyl-2-(1H-indol-...) Show SMILES C[C@H](NC(=O)[C@@](CN(C)C)(Cc1c[nH]c2ccccc12)NC(=O)OCc1cc2ccccc2o1)c1ccccc1 Show InChI InChI=1S/C32H34N4O4/c1-22(23-11-5-4-6-12-23)34-30(37)32(21-36(2)3,18-25-19-33-28-15-9-8-14-27(25)28)35-31(38)39-20-26-17-24-13-7-10-16-29(24)40-26/h4-17,19,22,33H,18,20-21H2,1-3H3,(H,34,37)(H,35,38)/t22-,32-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.5	n/a	n/a	n/a	n/a	n/a	n/a
Eli Lilly and Company Curated by ChEMBL					Assay Description Antagonist activity at NK1 receptor (unknown origin)				J Med Chem 58: 2584-608 (2015) Article DOI: 10.1021/jm501535r BindingDB Entry DOI: 10.7270/Q2JM2CBK
					More data for this Ligand-Target Pair
Neurokinin 1 receptor (Homo sapiens (Human))	BDBM50101417 (CHEMBL539928 | [1-Dimethylaminomethyl-2-(1H-indol-...) Show SMILES C[C@H](NC(=O)[C@@](CN(C)C)(Cc1c[nH]c2ccccc12)NC(=O)OCc1cc2ccccc2o1)c1ccccc1 Show InChI InChI=1S/C32H34N4O4/c1-22(23-11-5-4-6-12-23)34-30(37)32(21-36(2)3,18-25-19-33-28-15-9-8-14-27(25)28)35-31(38)39-20-26-17-24-13-7-10-16-29(24)40-26/h4-17,19,22,33H,18,20-21H2,1-3H3,(H,34,37)(H,35,38)/t22-,32-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	5.5	n/a	n/a	n/a	n/a	n/a	n/a
Cambridge University Forvie Site Curated by ChEMBL					Assay Description In vitro affinity for specific binding at Gerbil tachykinin receptor 1				J Med Chem 44: 2276-85 (2001) BindingDB Entry DOI: 10.7270/Q2XS5TN8
					More data for this Ligand-Target Pair