Compile Data Set for Download or QSAR

Found 10 hits Enz. Inhib. hit(s) with all data for entry = 50041723   

Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kJ/mole	IC50 nM	Kd nM	EC50/IC50 nM	koff s-1	kon M-1s-1	pH	Temp °C
Substance-P receptor (Homo sapiens (Human))	BDBM50408664 (GR-205171 | VOFOPITANT) Show SMILES COc1ccc(cc1CN[C@H]1CCCN[C@H]1c1ccccc1)-n1nnnc1C(F)(F)F Show InChI InChI=1S/C21H23F3N6O/c1-31-18-10-9-16(30-20(21(22,23)24)27-28-29-30)12-15(18)13-26-17-8-5-11-25-19(17)14-6-3-2-4-7-14/h2-4,6-7,9-10,12,17,19,25-26H,5,8,11,13H2,1H3/t17-,19-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem Similars	Article PubMed	0.0501	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Medicines Research Centre Curated by ChEMBL					Assay Description Displacement of [3H]substance P from human recombinant NK1 receptor expressed in CHO cells				J Med Chem 52: 3238-47 (2009) Article DOI: 10.1021/jm900023b BindingDB Entry DOI: 10.7270/Q2BP0425
					More data for this Ligand-Target Pair
Substance-P receptor (Homo sapiens (Human))	BDBM50413891 (VESTIPITANT) Show SMILES C[C@@H](N(C)C(=O)N1CCNC[C@@H]1c1ccc(F)cc1C)c1cc(cc(c1)C(F)(F)F)C(F)(F)F |r| Show InChI InChI=1S/C23H24F7N3O/c1-13-8-18(24)4-5-19(13)20-12-31-6-7-33(20)21(34)32(3)14(2)15-9-16(22(25,26)27)11-17(10-15)23(28,29)30/h4-5,8-11,14,20,31H,6-7,12H2,1-3H3/t14-,20-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	0.224	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Medicines Research Centre Curated by ChEMBL					Assay Description Displacement of [3H]substance P from human recombinant NK1 receptor expressed in CHO cells				J Med Chem 52: 3238-47 (2009) Article DOI: 10.1021/jm900023b BindingDB Entry DOI: 10.7270/Q2BP0425
					More data for this Ligand-Target Pair
Substance-P receptor (Homo sapiens (Human))	BDBM50413892 (CHEMBL490926) Show SMILES CN(Cc1cc(cc(c1)C(F)(F)F)C(F)(F)F)C(=O)N1CCNC[C@@H]1c1ccc(F)cc1C |r| Show InChI InChI=1S/C22H22F7N3O/c1-13-7-17(23)3-4-18(13)19-11-30-5-6-32(19)20(33)31(2)12-14-8-15(21(24,25)26)10-16(9-14)22(27,28)29/h3-4,7-10,19,30H,5-6,11-12H2,1-2H3/t19-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.427	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Medicines Research Centre Curated by ChEMBL					Assay Description Displacement of [3H]substance P from human recombinant NK1 receptor expressed in CHO cells				J Med Chem 52: 3238-47 (2009) Article DOI: 10.1021/jm900023b BindingDB Entry DOI: 10.7270/Q2BP0425
					More data for this Ligand-Target Pair
Substance-P receptor (Homo sapiens (Human))	BDBM50413890 (CHEMBL492117 | TCMDC-138495) Show SMILES C[C@H](N(C)C(=O)N1CCNC[C@@H]1c1ccc(F)cc1C)c1cc(cc(c1)C(F)(F)F)C(F)(F)F |r| Show InChI InChI=1S/C23H24F7N3O/c1-13-8-18(24)4-5-19(13)20-12-31-6-7-33(20)21(34)32(3)14(2)15-9-16(22(25,26)27)11-17(10-15)23(28,29)30/h4-5,8-11,14,20,31H,6-7,12H2,1-3H3/t14-,20+/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.537	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Medicines Research Centre Curated by ChEMBL					Assay Description Displacement of [3H]substance P from human recombinant NK1 receptor expressed in CHO cells				J Med Chem 52: 3238-47 (2009) Article DOI: 10.1021/jm900023b BindingDB Entry DOI: 10.7270/Q2BP0425
					More data for this Ligand-Target Pair
Substance-P receptor (Homo sapiens (Human))	BDBM50413892 (CHEMBL490926) Show SMILES CN(Cc1cc(cc(c1)C(F)(F)F)C(F)(F)F)C(=O)N1CCNC[C@@H]1c1ccc(F)cc1C |r| Show InChI InChI=1S/C22H22F7N3O/c1-13-7-17(23)3-4-18(13)19-11-30-5-6-32(19)20(33)31(2)12-14-8-15(21(24,25)26)10-16(9-14)22(27,28)29/h3-4,7-10,19,30H,5-6,11-12H2,1-2H3/t19-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	1.29	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Medicines Research Centre Curated by ChEMBL					Assay Description Displacement of [3H]substance P from human recombinant NK1 receptor expressed in CHO cells				J Med Chem 52: 3238-47 (2009) Article DOI: 10.1021/jm900023b BindingDB Entry DOI: 10.7270/Q2BP0425
					More data for this Ligand-Target Pair
Substance-P receptor (Homo sapiens (Human))	BDBM50413888 (CHEMBL523156) Show SMILES C[C@H](N(C)C(=O)N1CCNC[C@H]1c1ccc(F)cc1C)c1cc(cc(c1)C(F)(F)F)C(F)(F)F |r| Show InChI InChI=1S/C23H24F7N3O/c1-13-8-18(24)4-5-19(13)20-12-31-6-7-33(20)21(34)32(3)14(2)15-9-16(22(25,26)27)11-17(10-15)23(28,29)30/h4-5,8-11,14,20,31H,6-7,12H2,1-3H3/t14-,20-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	3.72	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Medicines Research Centre Curated by ChEMBL					Assay Description Displacement of [3H]substance P from human recombinant NK1 receptor expressed in CHO cells				J Med Chem 52: 3238-47 (2009) Article DOI: 10.1021/jm900023b BindingDB Entry DOI: 10.7270/Q2BP0425
					More data for this Ligand-Target Pair
Substance-P receptor (Homo sapiens (Human))	BDBM50413889 (CHEMBL489924) Show SMILES C[C@@H](N(C)C(=O)N1CCNC[C@H]1c1ccc(F)cc1C)c1cc(cc(c1)C(F)(F)F)C(F)(F)F |r| Show InChI InChI=1S/C23H24F7N3O/c1-13-8-18(24)4-5-19(13)20-12-31-6-7-33(20)21(34)32(3)14(2)15-9-16(22(25,26)27)11-17(10-15)23(28,29)30/h4-5,8-11,14,20,31H,6-7,12H2,1-3H3/t14-,20+/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	8.13	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Medicines Research Centre Curated by ChEMBL					Assay Description Displacement of [3H]substance P from human recombinant NK1 receptor expressed in CHO cells				J Med Chem 52: 3238-47 (2009) Article DOI: 10.1021/jm900023b BindingDB Entry DOI: 10.7270/Q2BP0425
					More data for this Ligand-Target Pair
Substance-P receptor (Homo sapiens (Human))	BDBM50413894 (CHEMBL521605) Show SMILES CN(Cc1cc(cc(c1)C(F)(F)F)C(F)(F)F)C(=O)C1CNCCN1c1ccc(F)cc1C Show InChI InChI=1S/C22H22F7N3O/c1-13-7-17(23)3-4-18(13)32-6-5-30-11-19(32)20(33)31(2)12-14-8-15(21(24,25)26)10-16(9-14)22(27,28)29/h3-4,7-10,19,30H,5-6,11-12H2,1-2H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	8.71	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Medicines Research Centre Curated by ChEMBL					Assay Description Displacement of [3H]substance P from human recombinant NK1 receptor expressed in CHO cells				J Med Chem 52: 3238-47 (2009) Article DOI: 10.1021/jm900023b BindingDB Entry DOI: 10.7270/Q2BP0425
					More data for this Ligand-Target Pair
Substance-P receptor (Homo sapiens (Human))	BDBM50413893 (CHEMBL522292) Show SMILES CN(Cc1cc(cc(c1)C(F)(F)F)C(F)(F)F)C(=O)N1CCNC[C@H]1c1ccc(F)cc1C |r| Show InChI InChI=1S/C22H22F7N3O/c1-13-7-17(23)3-4-18(13)19-11-30-5-6-32(19)20(33)31(2)12-14-8-15(21(24,25)26)10-16(9-14)22(27,28)29/h3-4,7-10,19,30H,5-6,11-12H2,1-2H3/t19-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	18.2	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Medicines Research Centre Curated by ChEMBL					Assay Description Displacement of [3H]substance P from human recombinant NK1 receptor expressed in CHO cells				J Med Chem 52: 3238-47 (2009) Article DOI: 10.1021/jm900023b BindingDB Entry DOI: 10.7270/Q2BP0425
					More data for this Ligand-Target Pair
Substance-P receptor (Homo sapiens (Human))	BDBM50413891 (VESTIPITANT) Show SMILES C[C@@H](N(C)C(=O)N1CCNC[C@@H]1c1ccc(F)cc1C)c1cc(cc(c1)C(F)(F)F)C(F)(F)F |r| Show InChI InChI=1S/C23H24F7N3O/c1-13-8-18(24)4-5-19(13)20-12-31-6-7-33(20)21(34)32(3)14(2)15-9-16(22(25,26)27)11-17(10-15)23(28,29)30/h4-5,8-11,14,20,31H,6-7,12H2,1-3H3/t14-,20-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	0.0302	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Medicines Research Centre Curated by ChEMBL					Assay Description Binding affinity to human recombinant NK1 receptor expressed in CHO cells assessed as dissociation constant				J Med Chem 52: 3238-47 (2009) Article DOI: 10.1021/jm900023b BindingDB Entry DOI: 10.7270/Q2BP0425
					More data for this Ligand-Target Pair