BDBM50050641 CHEMBL45340::PD-161182::[(R)-2-(2,3-Difluoro-phenyl)-1-methyl-1-(7-ureido-heptylcarbamoyl)-ethyl]-carbamic acid (S)-2-methyl-1-phenyl-propyl ester

SMILES: CC(C)[C@H](OC(=O)N[C@](C)(Cc1cccc(F)c1F)C(=O)NCCCCCCCNC(N)=O)c1ccccc1

InChI Key: InChIKey=IWEYVTFOHKCWJN-ABYGYWHVSA-N

Data: 9 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 9 hits for monomerid = 50050641   

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
TACR2 (HAMSTER)	BDBM50050641 (CHEMBL45340 | PD-161182 | [(R)-2-(2,3-Difluoro-phe...) Show SMILES CC(C)[C@H](OC(=O)N[C@](C)(Cc1cccc(F)c1F)C(=O)NCCCCCCCNC(N)=O)c1ccccc1 Show InChI InChI=1S/C29H40F2N4O4/c1-20(2)25(21-13-8-7-9-14-21)39-28(38)35-29(3,19-22-15-12-16-23(30)24(22)31)26(36)33-17-10-5-4-6-11-18-34-27(32)37/h7-9,12-16,20,25H,4-6,10-11,17-19H2,1-3H3,(H,33,36)(H,35,38)(H3,32,34,37)/t25-,29+/m0/s1	UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article	n/a	n/a	790	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Compound was tested for binding affinity towards Tachykinin receptor 2 binding sites in membranes prepared from hamster urinary bladder using [125I]n...				Bioorg Med Chem Lett 5: 1773-1778 (1995) Article DOI: 10.1016/0960-894X(95)00313-I BindingDB Entry DOI: 10.7270/Q2QF8TCH
					More data for this Ligand-Target Pair
TACR3 (GUINEA PIG)	BDBM50050641 (CHEMBL45340 | PD-161182 | [(R)-2-(2,3-Difluoro-phe...) Show SMILES CC(C)[C@H](OC(=O)N[C@](C)(Cc1cccc(F)c1F)C(=O)NCCCCCCCNC(N)=O)c1ccccc1 Show InChI InChI=1S/C29H40F2N4O4/c1-20(2)25(21-13-8-7-9-14-21)39-28(38)35-29(3,19-22-15-12-16-23(30)24(22)31)26(36)33-17-10-5-4-6-11-18-34-27(32)37/h7-9,12-16,20,25H,4-6,10-11,17-19H2,1-3H3,(H,33,36)(H,35,38)(H3,32,34,37)/t25-,29+/m0/s1	UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article	n/a	n/a	3.70	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Compound was tested for binding affinity towards Tachykinin receptor 3 binding sites in guinea pig cortical membranes using [125I][MePhe7]-NKB as rad...				Bioorg Med Chem Lett 5: 1773-1778 (1995) Article DOI: 10.1016/0960-894X(95)00313-I BindingDB Entry DOI: 10.7270/Q2QF8TCH
					More data for this Ligand-Target Pair
TACR3 (GUINEA PIG)	BDBM50050641 (CHEMBL45340 | PD-161182 | [(R)-2-(2,3-Difluoro-phe...) Show SMILES CC(C)[C@H](OC(=O)N[C@](C)(Cc1cccc(F)c1F)C(=O)NCCCCCCCNC(N)=O)c1ccccc1 Show InChI InChI=1S/C29H40F2N4O4/c1-20(2)25(21-13-8-7-9-14-21)39-28(38)35-29(3,19-22-15-12-16-23(30)24(22)31)26(36)33-17-10-5-4-6-11-18-34-27(32)37/h7-9,12-16,20,25H,4-6,10-11,17-19H2,1-3H3,(H,33,36)(H,35,38)(H3,32,34,37)/t25-,29+/m0/s1	UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	4	n/a	n/a	n/a	n/a	n/a	n/a
Cambridge University Forvie Site Curated by ChEMBL					Assay Description Inhibitory activity against Tachykinin receptor 3 in guinea pig cortical membranes labeled with [125 I]-[MePhe7]				J Med Chem 39: 1664-75 (1996) Article DOI: 10.1021/jm950892r BindingDB Entry DOI: 10.7270/Q2CJ8F4R
					More data for this Ligand-Target Pair
TACR2 (HAMSTER)	BDBM50050641 (CHEMBL45340 | PD-161182 | [(R)-2-(2,3-Difluoro-phe...) Show SMILES CC(C)[C@H](OC(=O)N[C@](C)(Cc1cccc(F)c1F)C(=O)NCCCCCCCNC(N)=O)c1ccccc1 Show InChI InChI=1S/C29H40F2N4O4/c1-20(2)25(21-13-8-7-9-14-21)39-28(38)35-29(3,19-22-15-12-16-23(30)24(22)31)26(36)33-17-10-5-4-6-11-18-34-27(32)37/h7-9,12-16,20,25H,4-6,10-11,17-19H2,1-3H3,(H,33,36)(H,35,38)(H3,32,34,37)/t25-,29+/m0/s1	UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	790	n/a	n/a	n/a	n/a	n/a	n/a
Cambridge University Forvie Site Curated by ChEMBL					Assay Description Inhibitory activity against Tachykinin receptor 2 in membranes prepared from hamster urinary bladder labeled with [125 I] NKA				J Med Chem 39: 1664-75 (1996) Article DOI: 10.1021/jm950892r BindingDB Entry DOI: 10.7270/Q2CJ8F4R
					More data for this Ligand-Target Pair
Neurokinin 3 receptor (Rattus norvegicus)	BDBM50050641 (CHEMBL45340 | PD-161182 | [(R)-2-(2,3-Difluoro-phe...) Show SMILES CC(C)[C@H](OC(=O)N[C@](C)(Cc1cccc(F)c1F)C(=O)NCCCCCCCNC(N)=O)c1ccccc1 Show InChI InChI=1S/C29H40F2N4O4/c1-20(2)25(21-13-8-7-9-14-21)39-28(38)35-29(3,19-22-15-12-16-23(30)24(22)31)26(36)33-17-10-5-4-6-11-18-34-27(32)37/h7-9,12-16,20,25H,4-6,10-11,17-19H2,1-3H3,(H,33,36)(H,35,38)(H3,32,34,37)/t25-,29+/m0/s1	MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	30	n/a	n/a	n/a	n/a	n/a	n/a
Cambridge University Forvie Site Curated by ChEMBL					Assay Description Inhibitory activity against cloned human Tachykinin receptor 3 in CHO cells labeled with [125I][MePhe7]-NKB				J Med Chem 39: 1664-75 (1996) Article DOI: 10.1021/jm950892r BindingDB Entry DOI: 10.7270/Q2CJ8F4R
					More data for this Ligand-Target Pair
Neuromedin-K receptor (Homo sapiens (Human))	BDBM50050641 (CHEMBL45340 | PD-161182 | [(R)-2-(2,3-Difluoro-phe...) Show SMILES CC(C)[C@H](OC(=O)N[C@](C)(Cc1cccc(F)c1F)C(=O)NCCCCCCCNC(N)=O)c1ccccc1 Show InChI InChI=1S/C29H40F2N4O4/c1-20(2)25(21-13-8-7-9-14-21)39-28(38)35-29(3,19-22-15-12-16-23(30)24(22)31)26(36)33-17-10-5-4-6-11-18-34-27(32)37/h7-9,12-16,20,25H,4-6,10-11,17-19H2,1-3H3,(H,33,36)(H,35,38)(H3,32,34,37)/t25-,29+/m0/s1	Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article	n/a	n/a	7.30	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Compound was tested for binding affinity towards Tachykinin receptor 3 binding sites in guinea pig cortical membranes using [125I][MePhe7]-NKB as rad...				Bioorg Med Chem Lett 5: 1773-1778 (1995) Article DOI: 10.1016/0960-894X(95)00313-I BindingDB Entry DOI: 10.7270/Q2QF8TCH
					More data for this Ligand-Target Pair
Neuromedin-K receptor (Homo sapiens (Human))	BDBM50050641 (CHEMBL45340 | PD-161182 | [(R)-2-(2,3-Difluoro-phe...) Show SMILES CC(C)[C@H](OC(=O)N[C@](C)(Cc1cccc(F)c1F)C(=O)NCCCCCCCNC(N)=O)c1ccccc1 Show InChI InChI=1S/C29H40F2N4O4/c1-20(2)25(21-13-8-7-9-14-21)39-28(38)35-29(3,19-22-15-12-16-23(30)24(22)31)26(36)33-17-10-5-4-6-11-18-34-27(32)37/h7-9,12-16,20,25H,4-6,10-11,17-19H2,1-3H3,(H,33,36)(H,35,38)(H3,32,34,37)/t25-,29+/m0/s1	Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	4	n/a	n/a	n/a	n/a	n/a	n/a
Cambridge University Forvie Site Curated by ChEMBL					Assay Description Inhibitory activity against Tachykinin receptor 3 in guinea pig cortical membranes labeled with [125 I]-[MePhe7]				J Med Chem 39: 1664-75 (1996) Article DOI: 10.1021/jm950892r BindingDB Entry DOI: 10.7270/Q2CJ8F4R
					More data for this Ligand-Target Pair
Neurokinin 1 receptor (Homo sapiens (Human))	BDBM50050641 (CHEMBL45340 | PD-161182 | [(R)-2-(2,3-Difluoro-phe...) Show SMILES CC(C)[C@H](OC(=O)N[C@](C)(Cc1cccc(F)c1F)C(=O)NCCCCCCCNC(N)=O)c1ccccc1 Show InChI InChI=1S/C29H40F2N4O4/c1-20(2)25(21-13-8-7-9-14-21)39-28(38)35-29(3,19-22-15-12-16-23(30)24(22)31)26(36)33-17-10-5-4-6-11-18-34-27(32)37/h7-9,12-16,20,25H,4-6,10-11,17-19H2,1-3H3,(H,33,36)(H,35,38)(H3,32,34,37)/t25-,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	3.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
Cambridge University Forvie Site Curated by ChEMBL					Assay Description Inhibitory activity against Tachykinin receptor 1 in human lymphoma IM9 cells labeled with [125 I] Bolton-Hunter substance P				J Med Chem 39: 1664-75 (1996) Article DOI: 10.1021/jm950892r BindingDB Entry DOI: 10.7270/Q2CJ8F4R
					More data for this Ligand-Target Pair
Neurokinin 1 receptor (Homo sapiens (Human))	BDBM50050641 (CHEMBL45340 | PD-161182 | [(R)-2-(2,3-Difluoro-phe...) Show SMILES CC(C)[C@H](OC(=O)N[C@](C)(Cc1cccc(F)c1F)C(=O)NCCCCCCCNC(N)=O)c1ccccc1 Show InChI InChI=1S/C29H40F2N4O4/c1-20(2)25(21-13-8-7-9-14-21)39-28(38)35-29(3,19-22-15-12-16-23(30)24(22)31)26(36)33-17-10-5-4-6-11-18-34-27(32)37/h7-9,12-16,20,25H,4-6,10-11,17-19H2,1-3H3,(H,33,36)(H,35,38)(H3,32,34,37)/t25-,29+/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article	n/a	n/a	3.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Compound was tested for binding affinity towards NK1 binding sites in human lymphoma IM9 cells using [125I]Bolton-Hunter substrate P as radioligand				Bioorg Med Chem Lett 5: 1773-1778 (1995) Article DOI: 10.1016/0960-894X(95)00313-I BindingDB Entry DOI: 10.7270/Q2QF8TCH
					More data for this Ligand-Target Pair