BDBM50404020 CHEMBL435324::MEN-11558

SMILES: O=C1CCC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](Cc2ccccc2)CN1

InChI Key: InChIKey=PRRYSNSLFNBYDL-IGBKUBFESA-N

Data: 4 KI  8 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 12 hits for monomerid = 50404020   

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 2 receptor (Homo sapiens (Human))	BDBM50404020 (CHEMBL435324 | MEN-11558) Show SMILES O=C1CCC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](Cc2ccccc2)CN1 |r| Show InChI InChI=1S/C33H35N5O4/c39-30-15-16-31(40)37-29(19-24-20-34-27-14-8-7-13-26(24)27)33(42)38-28(18-23-11-5-2-6-12-23)32(41)36-25(21-35-30)17-22-9-3-1-4-10-22/h1-14,20,25,28-29,34H,15-19,21H2,(H,35,39)(H,36,41)(H,37,40)(H,38,42)/t25-,28+,29+/m1/s1	Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	2	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Menarini Ricerche S.p.A. Laboratori di Firenze Curated by ChEMBL					Assay Description Displacement of [125I]NKA from human Tachykinin receptor 2 expressed in CHO cells				Bioorg Med Chem Lett 12: 693-6 (2002) BindingDB Entry DOI: 10.7270/Q22N53FR
					More data for this Ligand-Target Pair
Neurokinin 2 receptor (Homo sapiens (Human))	BDBM50404020 (CHEMBL435324 | MEN-11558) Show SMILES O=C1CCC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](Cc2ccccc2)CN1 |r| Show InChI InChI=1S/C33H35N5O4/c39-30-15-16-31(40)37-29(19-24-20-34-27-14-8-7-13-26(24)27)33(42)38-28(18-23-11-5-2-6-12-23)32(41)36-25(21-35-30)17-22-9-3-1-4-10-22/h1-14,20,25,28-29,34H,15-19,21H2,(H,35,39)(H,36,41)(H,37,40)(H,38,42)/t25-,28+,29+/m1/s1	Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	2	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Menarini Ricerche S.p.A. Curated by ChEMBL					Assay Description Displacement of [125I]neurokinin A from human NK2 receptor expressed in CHOK1 cells				J Med Chem 47: 6935-47 (2004) Article DOI: 10.1021/jm040832y BindingDB Entry DOI: 10.7270/Q2T43WVJ
					More data for this Ligand-Target Pair
Neurokinin 2 receptor (Homo sapiens (Human))	BDBM50404020 (CHEMBL435324 | MEN-11558) Show SMILES O=C1CCC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](Cc2ccccc2)CN1 |r| Show InChI InChI=1S/C33H35N5O4/c39-30-15-16-31(40)37-29(19-24-20-34-27-14-8-7-13-26(24)27)33(42)38-28(18-23-11-5-2-6-12-23)32(41)36-25(21-35-30)17-22-9-3-1-4-10-22/h1-14,20,25,28-29,34H,15-19,21H2,(H,35,39)(H,36,41)(H,37,40)(H,38,42)/t25-,28+,29+/m1/s1	Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	2	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Menarini Ricerche S.p.A. Curated by ChEMBL					Assay Description Binding affinity towards Tachykinin receptor 2				J Med Chem 43: 4041-4 (2000) Article DOI: 10.1021/jm0010217 BindingDB Entry DOI: 10.7270/Q2Z322CV
					More data for this Ligand-Target Pair
Neurokinin 2 receptor (Homo sapiens (Human))	BDBM50404020 (CHEMBL435324 | MEN-11558) Show SMILES O=C1CCC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](Cc2ccccc2)CN1 |r| Show InChI InChI=1S/C33H35N5O4/c39-30-15-16-31(40)37-29(19-24-20-34-27-14-8-7-13-26(24)27)33(42)38-28(18-23-11-5-2-6-12-23)32(41)36-25(21-35-30)17-22-9-3-1-4-10-22/h1-14,20,25,28-29,34H,15-19,21H2,(H,35,39)(H,36,41)(H,37,40)(H,38,42)/t25-,28+,29+/m1/s1	Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	2	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Menarini Ricerche S.p.A. Curated by ChEMBL					Assay Description Inhibitory affinity constant (pKi) against tachykinin receptor 2 (NK-2R) using heterologous competition experiments				J Med Chem 45: 3418-29 (2002) Article DOI: 10.1021/jm011127h BindingDB Entry DOI: 10.7270/Q2765J28
					More data for this Ligand-Target Pair
Neurokinin 2 receptor (Homo sapiens (Human))	BDBM50404020 (CHEMBL435324 | MEN-11558) Show SMILES O=C1CCC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](Cc2ccccc2)CN1 |r| Show InChI InChI=1S/C33H35N5O4/c39-30-15-16-31(40)37-29(19-24-20-34-27-14-8-7-13-26(24)27)33(42)38-28(18-23-11-5-2-6-12-23)32(41)36-25(21-35-30)17-22-9-3-1-4-10-22/h1-14,20,25,28-29,34H,15-19,21H2,(H,35,39)(H,36,41)(H,37,40)(H,38,42)/t25-,28+,29+/m1/s1	Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	34	n/a	n/a	n/a	n/a	n/a
Menarini Ricerche S.p.A. Curated by ChEMBL					Assay Description Compound was evaluated for Kd value against [125I]NKA on the Tyr266Phe mutated human NK-2 receptor				J Med Chem 43: 4041-4 (2000) Article DOI: 10.1021/jm0010217 BindingDB Entry DOI: 10.7270/Q2Z322CV
					More data for this Ligand-Target Pair
Neurokinin 2 receptor (Homo sapiens (Human))	BDBM50404020 (CHEMBL435324 | MEN-11558) Show SMILES O=C1CCC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](Cc2ccccc2)CN1 |r| Show InChI InChI=1S/C33H35N5O4/c39-30-15-16-31(40)37-29(19-24-20-34-27-14-8-7-13-26(24)27)33(42)38-28(18-23-11-5-2-6-12-23)32(41)36-25(21-35-30)17-22-9-3-1-4-10-22/h1-14,20,25,28-29,34H,15-19,21H2,(H,35,39)(H,36,41)(H,37,40)(H,38,42)/t25-,28+,29+/m1/s1	Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	1.30	n/a	n/a	n/a	n/a	n/a
Menarini Ricerche S.p.A. Curated by ChEMBL					Assay Description Compound was evaluated for Kd value against [3H]-SR- 48968 on the Tyr206Phe mutated human NK-2 receptor				J Med Chem 43: 4041-4 (2000) Article DOI: 10.1021/jm0010217 BindingDB Entry DOI: 10.7270/Q2Z322CV
					More data for this Ligand-Target Pair
Neurokinin 2 receptor (Homo sapiens (Human))	BDBM50404020 (CHEMBL435324 | MEN-11558) Show SMILES O=C1CCC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](Cc2ccccc2)CN1 |r| Show InChI InChI=1S/C33H35N5O4/c39-30-15-16-31(40)37-29(19-24-20-34-27-14-8-7-13-26(24)27)33(42)38-28(18-23-11-5-2-6-12-23)32(41)36-25(21-35-30)17-22-9-3-1-4-10-22/h1-14,20,25,28-29,34H,15-19,21H2,(H,35,39)(H,36,41)(H,37,40)(H,38,42)/t25-,28+,29+/m1/s1	Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	1.96E+3	n/a	n/a	n/a	n/a	n/a
Menarini Ricerche S.p.A. Curated by ChEMBL					Assay Description Compound was evaluated for Kd value against [3H]-SR- 48968 on the Tyr206Ala mutated human NK-2 receptor				J Med Chem 43: 4041-4 (2000) Article DOI: 10.1021/jm0010217 BindingDB Entry DOI: 10.7270/Q2Z322CV
					More data for this Ligand-Target Pair
Neurokinin 2 receptor (Homo sapiens (Human))	BDBM50404020 (CHEMBL435324 | MEN-11558) Show SMILES O=C1CCC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](Cc2ccccc2)CN1 |r| Show InChI InChI=1S/C33H35N5O4/c39-30-15-16-31(40)37-29(19-24-20-34-27-14-8-7-13-26(24)27)33(42)38-28(18-23-11-5-2-6-12-23)32(41)36-25(21-35-30)17-22-9-3-1-4-10-22/h1-14,20,25,28-29,34H,15-19,21H2,(H,35,39)(H,36,41)(H,37,40)(H,38,42)/t25-,28+,29+/m1/s1	Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	3.60	n/a	n/a	n/a	n/a	n/a
Menarini Ricerche S.p.A. Curated by ChEMBL					Assay Description Compound was evaluated for Kd value against [125I]NKA on the Tyr206Phe mutated human NK-2 receptor				J Med Chem 43: 4041-4 (2000) Article DOI: 10.1021/jm0010217 BindingDB Entry DOI: 10.7270/Q2Z322CV
					More data for this Ligand-Target Pair
Neurokinin 2 receptor (Homo sapiens (Human))	BDBM50404020 (CHEMBL435324 | MEN-11558) Show SMILES O=C1CCC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](Cc2ccccc2)CN1 |r| Show InChI InChI=1S/C33H35N5O4/c39-30-15-16-31(40)37-29(19-24-20-34-27-14-8-7-13-26(24)27)33(42)38-28(18-23-11-5-2-6-12-23)32(41)36-25(21-35-30)17-22-9-3-1-4-10-22/h1-14,20,25,28-29,34H,15-19,21H2,(H,35,39)(H,36,41)(H,37,40)(H,38,42)/t25-,28+,29+/m1/s1	Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	2.70	n/a	n/a	n/a	n/a	n/a
Menarini Ricerche S.p.A. Curated by ChEMBL					Assay Description Compound was evaluated for Kd value against [125I]NKA on the Wild-type tachykinin receptor 2				J Med Chem 43: 4041-4 (2000) Article DOI: 10.1021/jm0010217 BindingDB Entry DOI: 10.7270/Q2Z322CV
					More data for this Ligand-Target Pair
Neurokinin 2 receptor (Homo sapiens (Human))	BDBM50404020 (CHEMBL435324 | MEN-11558) Show SMILES O=C1CCC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](Cc2ccccc2)CN1 |r| Show InChI InChI=1S/C33H35N5O4/c39-30-15-16-31(40)37-29(19-24-20-34-27-14-8-7-13-26(24)27)33(42)38-28(18-23-11-5-2-6-12-23)32(41)36-25(21-35-30)17-22-9-3-1-4-10-22/h1-14,20,25,28-29,34H,15-19,21H2,(H,35,39)(H,36,41)(H,37,40)(H,38,42)/t25-,28+,29+/m1/s1	Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	208	n/a	n/a	n/a	n/a	n/a
Menarini Ricerche S.p.A. Curated by ChEMBL					Assay Description Compound was evaluated for Kd value against [3H]-SR- 48968 on the Phe270Ala mutated human NK-2 receptor				J Med Chem 43: 4041-4 (2000) Article DOI: 10.1021/jm0010217 BindingDB Entry DOI: 10.7270/Q2Z322CV
					More data for this Ligand-Target Pair
Neurokinin 2 receptor (Homo sapiens (Human))	BDBM50404020 (CHEMBL435324 | MEN-11558) Show SMILES O=C1CCC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](Cc2ccccc2)CN1 |r| Show InChI InChI=1S/C33H35N5O4/c39-30-15-16-31(40)37-29(19-24-20-34-27-14-8-7-13-26(24)27)33(42)38-28(18-23-11-5-2-6-12-23)32(41)36-25(21-35-30)17-22-9-3-1-4-10-22/h1-14,20,25,28-29,34H,15-19,21H2,(H,35,39)(H,36,41)(H,37,40)(H,38,42)/t25-,28+,29+/m1/s1	Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	10	n/a	n/a	n/a	n/a	n/a
Menarini Ricerche S.p.A. Curated by ChEMBL					Assay Description Compound was evaluated for Kd value against [3H]-SR- 48968 on the Wild-type tachykinin receptor 2				J Med Chem 43: 4041-4 (2000) Article DOI: 10.1021/jm0010217 BindingDB Entry DOI: 10.7270/Q2Z322CV
					More data for this Ligand-Target Pair
Neurokinin 2 receptor (Homo sapiens (Human))	BDBM50404020 (CHEMBL435324 | MEN-11558) Show SMILES O=C1CCC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](Cc2ccccc2)CN1 |r| Show InChI InChI=1S/C33H35N5O4/c39-30-15-16-31(40)37-29(19-24-20-34-27-14-8-7-13-26(24)27)33(42)38-28(18-23-11-5-2-6-12-23)32(41)36-25(21-35-30)17-22-9-3-1-4-10-22/h1-14,20,25,28-29,34H,15-19,21H2,(H,35,39)(H,36,41)(H,37,40)(H,38,42)/t25-,28+,29+/m1/s1	Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	48	n/a	n/a	n/a	n/a	n/a
Menarini Ricerche S.p.A. Curated by ChEMBL					Assay Description Compound was evaluated for Kd value against [3H]-SR- 48968 on the Tyr266Phe mutated human NK-2 receptor				J Med Chem 43: 4041-4 (2000) Article DOI: 10.1021/jm0010217 BindingDB Entry DOI: 10.7270/Q2Z322CV
					More data for this Ligand-Target Pair