BDBM50357012 CHEMBL1916634

SMILES: COC(=O)C1=C2CCC(N2C(=O)C(C1)NC(C)=O)C(=O)N[C@@H](CCc1c[nH]c2ccccc12)C(=O)N(C)Cc1ccccc1

InChI Key: InChIKey=USCBMUJHCSEWHX-JLBRLKOWSA-N

Data: 2 KI  2 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 4 hits for monomerid = 50357012   

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))	BDBM50357012 (CHEMBL1916634) Show SMILES COC(=O)C1=C2CCC(N2C(=O)C(C1)NC(C)=O)C(=O)N[C@@H](CCc1c[nH]c2ccccc12)C(=O)N(C)Cc1ccccc1 |r,c:4| Show InChI InChI=1S/C33H37N5O6/c1-20(39)35-27-17-24(33(43)44-3)28-15-16-29(38(28)32(27)42)30(40)36-26(31(41)37(2)19-21-9-5-4-6-10-21)14-13-22-18-34-25-12-8-7-11-23(22)25/h4-12,18,26-27,29,34H,13-17,19H2,1-3H3,(H,35,39)(H,36,40)/t26-,27?,29?/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	1.58E+5	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))	BDBM50357012 (CHEMBL1916634) Show SMILES COC(=O)C1=C2CCC(N2C(=O)C(C1)NC(C)=O)C(=O)N[C@@H](CCc1c[nH]c2ccccc12)C(=O)N(C)Cc1ccccc1 |r,c:4| Show InChI InChI=1S/C33H37N5O6/c1-20(39)35-27-17-24(33(43)44-3)28-15-16-29(38(28)32(27)42)30(40)36-26(31(41)37(2)19-21-9-5-4-6-10-21)14-13-22-18-34-25-12-8-7-11-23(22)25/h4-12,18,26-27,29,34H,13-17,19H2,1-3H3,(H,35,39)(H,36,40)/t26-,27?,29?/m0/s1	Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	3.98E+5	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))	BDBM50357012 (CHEMBL1916634) Show SMILES COC(=O)C1=C2CCC(N2C(=O)C(C1)NC(C)=O)C(=O)N[C@@H](CCc1c[nH]c2ccccc12)C(=O)N(C)Cc1ccccc1 |r,c:4| Show InChI InChI=1S/C33H37N5O6/c1-20(39)35-27-17-24(33(43)44-3)28-15-16-29(38(28)32(27)42)30(40)36-26(31(41)37(2)19-21-9-5-4-6-10-21)14-13-22-18-34-25-12-8-7-11-23(22)25/h4-12,18,26-27,29,34H,13-17,19H2,1-3H3,(H,35,39)(H,36,40)/t26-,27?,29?/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	126	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
Neurokinin 2 receptor (Homo sapiens (Human))	BDBM50357012 (CHEMBL1916634) Show SMILES COC(=O)C1=C2CCC(N2C(=O)C(C1)NC(C)=O)C(=O)N[C@@H](CCc1c[nH]c2ccccc12)C(=O)N(C)Cc1ccccc1 |r,c:4| Show InChI InChI=1S/C33H37N5O6/c1-20(39)35-27-17-24(33(43)44-3)28-15-16-29(38(28)32(27)42)30(40)36-26(31(41)37(2)19-21-9-5-4-6-10-21)14-13-22-18-34-25-12-8-7-11-23(22)25/h4-12,18,26-27,29,34H,13-17,19H2,1-3H3,(H,35,39)(H,36,40)/t26-,27?,29?/m0/s1	Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	631	n/a	n/a	n/a	n/a	n/a
University of Botswana Curated by ChEMBL					Assay Description Antagonist activity at human NK2 receptor expressed in CHO cells assessed as inhibition of Neurokinin A-induced increase in intracellular Ca2+ increa...				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