BindingDB PrimarySearch

BDBM50175494 1-{2-[(R)-3-(3,4-Dichloro-phenyl)-1-(3,4,5-trimethoxy-benzoyl)-pyrrolidin-3-yl]-ethyl}-4-phenyl-piperidine-4-carboxylic acid amide::3-((E)-3-Carboxy-3-phenyl-allyl)-4,6-dichloro-1H-indole-2-carboxylic acid::CHEMBL330366::MDL 104,335 (S)-enantiomer::MDL-105212

SMILES: COc1cc(cc(OC)c1OC)C(=O)N1CC[C@@](CCN2CCC(CC2)(C(N)=O)c2ccccc2)(C1)c1ccc(Cl)c(Cl)c1

InChI Key: InChIKey=WZMVQZJKOVPVGZ-XIFFEERXSA-N

Data: 10 KI 12 IC50

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 22 hits for monomerid = 50175494
Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kcal/mole	IC50 nM	Kd nM	EC50/IC50 nM	k_off s^-1	k_on M^-1s^-1	pH	Temp °C
Neurokinin 1 receptor (Homo sapiens (Human))	BDBM50175494 (1-{2-[(R)-3-(3,4-Dichloro-phenyl)-1-(3,4,5-trimeth...) Show SMILES Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	PubMed	0.300	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Pharmaceuticals LP Curated by ChEMBL					Assay Description Binding affinity against human cloned Tachykinin receptor 1 expressed in MEL cells				Bioorg Med Chem Lett 11: 2769-73 (2001) BindingDB Entry DOI: 10.7270/Q2SJ1M4W
AstraZeneca Pharmaceuticals LP Curated by ChEMBL					More data for this Ligand-Target Pair
Neurokinin 2 receptor (Homo sapiens (Human))	BDBM50175494 (1-{2-[(R)-3-(3,4-Dichloro-phenyl)-1-(3,4,5-trimeth...) Show SMILES Show InChI	Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	PubMed	1	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Pharmaceuticals LP Curated by ChEMBL					Assay Description Binding affinity against human cloned Tachykinin receptor 2 expressed in MEL cells				Bioorg Med Chem Lett 11: 2769-73 (2001) BindingDB Entry DOI: 10.7270/Q2SJ1M4W
AstraZeneca Pharmaceuticals LP Curated by ChEMBL					More data for this Ligand-Target Pair
Neurokinin 1 receptor (Homo sapiens (Human))	BDBM50175494 (1-{2-[(R)-3-(3,4-Dichloro-phenyl)-1-(3,4,5-trimeth...) Show SMILES Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	PubMed	160	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Hoechst Marion Roussel Curated by PDSP K_i Database									J Pharmacol Exp Ther 277: 840-51 (1996) BindingDB Entry DOI: 10.7270/Q2KD1WF0
Hoechst Marion Roussel Curated by PDSP K_i Database					More data for this Ligand-Target Pair
Neurokinin 1 receptor (GUINEA PIG)	BDBM50175494 (1-{2-[(R)-3-(3,4-Dichloro-phenyl)-1-(3,4,5-trimeth...) Show SMILES Show InChI	PDB MMDB UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	PubMed	183	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Hoechst Marion Roussel Curated by PDSP K_i Database									J Pharmacol Exp Ther 277: 840-51 (1996) BindingDB Entry DOI: 10.7270/Q2KD1WF0
Hoechst Marion Roussel Curated by PDSP K_i Database					More data for this Ligand-Target Pair
Neuromedin-K receptor (Homo sapiens (Human))	BDBM50175494 (1-{2-[(R)-3-(3,4-Dichloro-phenyl)-1-(3,4,5-trimeth...) Show SMILES Show InChI	Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	PubMed	200	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Pharmaceuticals LP Curated by ChEMBL					Assay Description Binding affinity against human cloned Tachykinin receptor 3 expressed in MEL cells				Bioorg Med Chem Lett 11: 2769-73 (2001) BindingDB Entry DOI: 10.7270/Q2SJ1M4W
AstraZeneca Pharmaceuticals LP Curated by ChEMBL					More data for this Ligand-Target Pair
TACR2 (Bos taurus)	BDBM50175494 (1-{2-[(R)-3-(3,4-Dichloro-phenyl)-1-(3,4,5-trimeth...) Show SMILES Show InChI	Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	PubMed	207	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Hoechst Marion Roussel Curated by PDSP K_i Database									J Pharmacol Exp Ther 277: 840-51 (1996) BindingDB Entry DOI: 10.7270/Q2KD1WF0
Hoechst Marion Roussel Curated by PDSP K_i Database					More data for this Ligand-Target Pair
TACR2 (HAMSTER)	BDBM50175494 (1-{2-[(R)-3-(3,4-Dichloro-phenyl)-1-(3,4,5-trimeth...) Show SMILES Show InChI	UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	PubMed	711	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Hoechst Marion Roussel Curated by PDSP K_i Database									J Pharmacol Exp Ther 277: 840-51 (1996) BindingDB Entry DOI: 10.7270/Q2KD1WF0
Hoechst Marion Roussel Curated by PDSP K_i Database					More data for this Ligand-Target Pair
Neurokinin 2 receptor (Homo sapiens (Human))	BDBM50175494 (1-{2-[(R)-3-(3,4-Dichloro-phenyl)-1-(3,4,5-trimeth...) Show SMILES Show InChI	Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	PubMed	760	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Hoechst Marion Roussel Curated by PDSP K_i Database									J Pharmacol Exp Ther 277: 840-51 (1996) BindingDB Entry DOI: 10.7270/Q2KD1WF0
Hoechst Marion Roussel Curated by PDSP K_i Database					More data for this Ligand-Target Pair
Neurokinin 1 receptor (Rattus norvegicus (rat))	BDBM50175494 (1-{2-[(R)-3-(3,4-Dichloro-phenyl)-1-(3,4,5-trimeth...) Show SMILES Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	PubMed	2.20E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Hoechst Marion Roussel Curated by PDSP K_i Database									J Pharmacol Exp Ther 277: 840-51 (1996) BindingDB Entry DOI: 10.7270/Q2KD1WF0
Hoechst Marion Roussel Curated by PDSP K_i Database					More data for this Ligand-Target Pair
TACR3 (GUINEA PIG)	BDBM50175494 (1-{2-[(R)-3-(3,4-Dichloro-phenyl)-1-(3,4,5-trimeth...) Show SMILES Show InChI	UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	PubMed	2.31E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Hoechst Marion Roussel Curated by PDSP K_i Database									J Pharmacol Exp Ther 277: 840-51 (1996) BindingDB Entry DOI: 10.7270/Q2KD1WF0
Hoechst Marion Roussel Curated by PDSP K_i Database					More data for this Ligand-Target Pair
Neurokinin 2 receptor (Homo sapiens (Human))	BDBM50175494 (1-{2-[(R)-3-(3,4-Dichloro-phenyl)-1-(3,4,5-trimeth...) Show SMILES Show InChI	Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article	n/a	n/a	19	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Binding affinity against human NK2 receptors from HSKR-1 cells using [125I]-Iodohistidyl NKA				Bioorg Med Chem Lett 6: 951-956 (1996) Article DOI: 10.1016/0960-894X(96)00148-5 BindingDB Entry DOI: 10.7270/Q2GM8794
TBA Curated by ChEMBL					More data for this Ligand-Target Pair
Neurokinin 1 receptor (Homo sapiens (Human))	BDBM50175494 (1-{2-[(R)-3-(3,4-Dichloro-phenyl)-1-(3,4,5-trimeth...) Show SMILES Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Organon Laboratories Curated by ChEMBL					Assay Description Inhibitory concentration against neurokinin NK1 receptor				J Med Chem 48: 6523-43 (2005) Article DOI: 10.1021/jm058225d BindingDB Entry DOI: 10.7270/Q2SF2WZ9
Organon Laboratories Curated by ChEMBL					More data for this Ligand-Target Pair
Histamine H1 receptor (Homo sapiens (Human))	BDBM50175494 (1-{2-[(R)-3-(3,4-Dichloro-phenyl)-1-(3,4,5-trimeth...) Show SMILES Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	3	n/a	n/a	n/a	n/a	n/a	n/a
Organon Laboratories Curated by ChEMBL					Assay Description Inhibition constant against histamine H1 receptor				J Med Chem 48: 6523-43 (2005) Article DOI: 10.1021/jm058225d BindingDB Entry DOI: 10.7270/Q2SF2WZ9
Organon Laboratories Curated by ChEMBL					More data for this Ligand-Target Pair
Histamine H1 receptor (Homo sapiens (Human))	BDBM50175494 (1-{2-[(R)-3-(3,4-Dichloro-phenyl)-1-(3,4,5-trimeth...) Show SMILES Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article	n/a	n/a	1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Compound was evaluated for the antagonistic activity against H1 receptor				Bioorg Med Chem Lett 7: 2819-2824 (1997) Article DOI: 10.1016/S0960-894X(97)10097-X BindingDB Entry DOI: 10.7270/Q29S1RJ0
TBA Curated by ChEMBL					More data for this Ligand-Target Pair
Neurokinin 1 receptor (Homo sapiens (Human))	BDBM50175494 (1-{2-[(R)-3-(3,4-Dichloro-phenyl)-1-(3,4,5-trimeth...) Show SMILES Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article	n/a	n/a	3	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Compound was evaluated for the antagonistic activity against NK1 receptor				Bioorg Med Chem Lett 7: 2819-2824 (1997) Article DOI: 10.1016/S0960-894X(97)10097-X BindingDB Entry DOI: 10.7270/Q29S1RJ0
TBA Curated by ChEMBL					More data for this Ligand-Target Pair
Neurokinin 2 receptor (Homo sapiens (Human))	BDBM50175494 (1-{2-[(R)-3-(3,4-Dichloro-phenyl)-1-(3,4,5-trimeth...) Show SMILES Show InChI	Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article	n/a	n/a	8	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Compound was evaluated for the antagonistic activity against Tachykinin receptor 2				Bioorg Med Chem Lett 7: 2819-2824 (1997) Article DOI: 10.1016/S0960-894X(97)10097-X BindingDB Entry DOI: 10.7270/Q29S1RJ0
TBA Curated by ChEMBL					More data for this Ligand-Target Pair
Neurokinin 2 receptor (Mus musculus)	BDBM50175494 (1-{2-[(R)-3-(3,4-Dichloro-phenyl)-1-(3,4,5-trimeth...) Show SMILES Show InChI	Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article	n/a	n/a	21	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Binding affinity for NK2 receptor in HSKR-1 cells was determined by using [125 I ]-Iodohistidyl NKA.				Bioorg Med Chem Lett 7: 2531-2536 (1997) Article DOI: 10.1016/S0960-894X(97)10013-0 BindingDB Entry DOI: 10.7270/Q2154H1T
TBA Curated by ChEMBL					More data for this Ligand-Target Pair
Neurokinin 1 receptor (Homo sapiens (Human))	BDBM50175494 (1-{2-[(R)-3-(3,4-Dichloro-phenyl)-1-(3,4,5-trimeth...) Show SMILES Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article	n/a	n/a	6.20	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Binding affinity against Neurokinin 1(NK1) receptor from human IM-9 cells using [I]-Bolton Hunter labeled SP				Bioorg Med Chem Lett 6: 951-956 (1996) Article DOI: 10.1016/0960-894X(96)00148-5 BindingDB Entry DOI: 10.7270/Q2GM8794
TBA Curated by ChEMBL					More data for this Ligand-Target Pair
Neurokinin 1 receptor (Homo sapiens (Human))	BDBM50175494 (1-{2-[(R)-3-(3,4-Dichloro-phenyl)-1-(3,4,5-trimeth...) Show SMILES Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article	n/a	n/a	3.10	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Binding affinity against Neurokinin 1(NK1) receptor from human IM-9 cells using [I]-Bolton Hunter labeled SP				Bioorg Med Chem Lett 6: 951-956 (1996) Article DOI: 10.1016/0960-894X(96)00148-5 BindingDB Entry DOI: 10.7270/Q2GM8794
TBA Curated by ChEMBL					More data for this Ligand-Target Pair
TACR3 (GUINEA PIG)	BDBM50175494 (1-{2-[(R)-3-(3,4-Dichloro-phenyl)-1-(3,4,5-trimeth...) Show SMILES Show InChI	UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article	n/a	n/a	21	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description NK3 IC50 determined using [125I]-Bolton Hunter labeled eledoisin at NK3 receptors from guinea pig cerebral cortex				Bioorg Med Chem Lett 6: 951-956 (1996) Article DOI: 10.1016/0960-894X(96)00148-5 BindingDB Entry DOI: 10.7270/Q2GM8794
TBA Curated by ChEMBL					More data for this Ligand-Target Pair
Neurokinin 1 receptor (GUINEA PIG)	BDBM50175494 (1-{2-[(R)-3-(3,4-Dichloro-phenyl)-1-(3,4,5-trimeth...) Show SMILES Show InChI	PDB MMDB UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article	n/a	n/a	5.90	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Binding affinity for NK1 receptor in guinea pig lung was determined by using [125 I]-Bolton Hunter labeled SP				Bioorg Med Chem Lett 7: 2531-2536 (1997) Article DOI: 10.1016/S0960-894X(97)10013-0 BindingDB Entry DOI: 10.7270/Q2154H1T
TBA Curated by ChEMBL					More data for this Ligand-Target Pair
Neurokinin 2 receptor (Homo sapiens (Human))	BDBM50175494 (1-{2-[(R)-3-(3,4-Dichloro-phenyl)-1-(3,4,5-trimeth...) Show SMILES Show InChI	Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article	n/a	n/a	8.40	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Binding affinity against human NK2 receptors from HSKR-1 cells using [125I]-Iodohistidyl NKA				Bioorg Med Chem Lett 6: 951-956 (1996) Article DOI: 10.1016/0960-894X(96)00148-5 BindingDB Entry DOI: 10.7270/Q2GM8794
TBA Curated by ChEMBL					More data for this Ligand-Target Pair