BDBM50357011 CHEMBL1916633

SMILES: COC(=O)C1=C2CCC(N2C(=O)C(C1)NC(C)=O)C(=O)N[C@@H](CCc1c[nH]c2ccccc12)C(=O)NCc1cc(cc(c1)C(F)(F)F)C(F)(F)F

InChI Key: InChIKey=VPBMZONAJGBYSG-MRNPYCGKSA-N

Data: 2 KI  1 Kd

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 = 50357011   

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))	BDBM50357011 (CHEMBL1916633) Show SMILES COC(=O)C1=C2CCC(N2C(=O)C(C1)NC(C)=O)C(=O)N[C@@H](CCc1c[nH]c2ccccc12)C(=O)NCc1cc(cc(c1)C(F)(F)F)C(F)(F)F |r,c:4| Show InChI InChI=1S/C34H33F6N5O6/c1-17(46)43-26-14-23(32(50)51-2)27-9-10-28(45(27)31(26)49)30(48)44-25(8-7-19-16-41-24-6-4-3-5-22(19)24)29(47)42-15-18-11-20(33(35,36)37)13-21(12-18)34(38,39)40/h3-6,11-13,16,25-26,28,41H,7-10,14-15H2,1-2H3,(H,42,47)(H,43,46)(H,44,48)/t25-,26?,28?/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	7.90E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Botswana Curated by ChEMBL					Assay Description Displacement of [3H]SP from human NK1 receptor expressed in CHO cells				Eur J Med Chem 46: 5237-57 (2011) Article DOI: 10.1016/j.ejmech.2011.08.042 BindingDB Entry DOI: 10.7270/Q2ZG6SNF
					More data for this Ligand-Target Pair
Neurokinin 2 receptor (Homo sapiens (Human))	BDBM50357011 (CHEMBL1916633) Show SMILES COC(=O)C1=C2CCC(N2C(=O)C(C1)NC(C)=O)C(=O)N[C@@H](CCc1c[nH]c2ccccc12)C(=O)NCc1cc(cc(c1)C(F)(F)F)C(F)(F)F |r,c:4| Show InChI InChI=1S/C34H33F6N5O6/c1-17(46)43-26-14-23(32(50)51-2)27-9-10-28(45(27)31(26)49)30(48)44-25(8-7-19-16-41-24-6-4-3-5-22(19)24)29(47)42-15-18-11-20(33(35,36)37)13-21(12-18)34(38,39)40/h3-6,11-13,16,25-26,28,41H,7-10,14-15H2,1-2H3,(H,42,47)(H,43,46)(H,44,48)/t25-,26?,28?/m0/s1	Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	>3.00E+6	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Botswana Curated by ChEMBL					Assay Description Displacement of [125I]NKA from human NK2 receptor expressed in CHO cells				Eur J Med Chem 46: 5237-57 (2011) Article DOI: 10.1016/j.ejmech.2011.08.042 BindingDB Entry DOI: 10.7270/Q2ZG6SNF
					More data for this Ligand-Target Pair
Neurokinin 1 receptor (Homo sapiens (Human))	BDBM50357011 (CHEMBL1916633) Show SMILES COC(=O)C1=C2CCC(N2C(=O)C(C1)NC(C)=O)C(=O)N[C@@H](CCc1c[nH]c2ccccc12)C(=O)NCc1cc(cc(c1)C(F)(F)F)C(F)(F)F |r,c:4| Show InChI InChI=1S/C34H33F6N5O6/c1-17(46)43-26-14-23(32(50)51-2)27-9-10-28(45(27)31(26)49)30(48)44-25(8-7-19-16-41-24-6-4-3-5-22(19)24)29(47)42-15-18-11-20(33(35,36)37)13-21(12-18)34(38,39)40/h3-6,11-13,16,25-26,28,41H,7-10,14-15H2,1-2H3,(H,42,47)(H,43,46)(H,44,48)/t25-,26?,28?/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	n/a	100	n/a	n/a	n/a	n/a	n/a
University of Botswana Curated by ChEMBL					Assay Description Antagonist activity at human NK1 receptor expressed in CHO cells assessed as inhibition of SP-induced intracellular Ca2+ increase by Fura-2 assay				Eur J Med Chem 46: 5237-57 (2011) Article DOI: 10.1016/j.ejmech.2011.08.042 BindingDB Entry DOI: 10.7270/Q2ZG6SNF
					More data for this Ligand-Target Pair