Compile Data Set for Download or QSAR

Found 11 hits Enz. Inhib. hit(s) with all data for entry = 50006148   

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))	BDBM50000040 (((2S,3S)-2-Benzhydryl-1-aza-bicyclo[2.2.2]oct-3-yl...) Show SMILES COc1ccccc1CN[C@H]1C2CCN(CC2)[C@H]1C(c1ccccc1)c1ccccc1 |wD:10.10,17.20,(11.79,-2.71,;10.31,-3.13,;9.22,-2.04,;10.55,-1.27,;10.57,.27,;9.22,1.04,;7.89,.27,;7.89,-1.26,;6.56,-2.01,;6.56,-3.55,;5.21,-4.32,;3.92,-3.55,;3.16,-4.88,;4.65,-5.3,;3.88,-6.63,;2.57,-5.86,;2.57,-4.32,;5.21,-5.86,;6.56,-6.63,;6.54,-8.17,;5.21,-8.94,;5.21,-10.48,;6.54,-11.25,;7.89,-10.48,;7.87,-8.94,;7.89,-5.86,;9.22,-6.63,;10.55,-5.88,;10.55,-4.34,;9.22,-3.55,;7.89,-4.34,)| Show InChI InChI=1S/C28H32N2O/c1-31-25-15-9-8-14-24(25)20-29-27-23-16-18-30(19-17-23)28(27)26(21-10-4-2-5-11-21)22-12-6-3-7-13-22/h2-15,23,26-29H,16-20H2,1H3/t27-,28-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Patents Similars	PubMed	n/a	n/a	0.200	n/a	n/a	n/a	n/a	n/a	n/a
Merck, Sharp and Dohme Research Laboratories Curated by ChEMBL					Assay Description Tested against cloned human NK1 receptor by displacement of 125 I -labeled substance P expressed in CHO cells				J Med Chem 36: 2044-5 (1993) BindingDB Entry DOI: 10.7270/Q2959GMD
					More data for this Ligand-Target Pair
Substance-P receptor (Homo sapiens (Human))	BDBM21016 (CHEMBL22870 | L 732138 | L-732,138 | L732138 | N-a...) Show SMILES CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1cc(cc(c1)C(F)(F)F)C(F)(F)F |r| Show InChI InChI=1S/C22H18F6N2O3/c1-12(31)30-19(8-14-10-29-18-5-3-2-4-17(14)18)20(32)33-11-13-6-15(21(23,24)25)9-16(7-13)22(26,27)28/h2-7,9-10,19,29H,8,11H2,1H3,(H,30,31)/t19-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Similars	PubMed	n/a	n/a	1.60	n/a	n/a	n/a	n/a	n/a	n/a
Merck, Sharp and Dohme Research Laboratories Curated by ChEMBL					Assay Description Tested against cloned human NK1 receptor by displacement of 125 I -labeled substance P expressed in CHO cells				J Med Chem 36: 2044-5 (1993) BindingDB Entry DOI: 10.7270/Q2959GMD
					More data for this Ligand-Target Pair
Substance-P receptor (Homo sapiens (Human))	BDBM50030133 ((S)-2-Acetylamino-3-(1H-indol-3-yl)-propionic acid...) Show SMILES CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1cc(C)cc(C)c1 Show InChI InChI=1S/C22H24N2O3/c1-14-8-15(2)10-17(9-14)13-27-22(26)21(24-16(3)25)11-18-12-23-20-7-5-4-6-19(18)20/h4-10,12,21,23H,11,13H2,1-3H3,(H,24,25)/t21-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	67	n/a	n/a	n/a	n/a	n/a	n/a
Merck, Sharp and Dohme Research Laboratories Curated by ChEMBL					Assay Description Tested against cloned human NK1 receptor by displacement of 125 I -labeled substance P expressed in CHO cells				J Med Chem 36: 2044-5 (1993) BindingDB Entry DOI: 10.7270/Q2959GMD
					More data for this Ligand-Target Pair
Substance-P receptor (Homo sapiens (Human))	BDBM50030140 (CHEMBL281804 | [(S)-1-(3,5-Dimethyl-benzyloxycarbo...) Show SMILES Cc1cc(C)cc(COC(=O)[C@H](Cc2c[nH]c3ccccc23)[N+](C)(C)C)c1 Show InChI InChI=1S/C23H29N2O2/c1-16-10-17(2)12-18(11-16)15-27-23(26)22(25(3,4)5)13-19-14-24-21-9-7-6-8-20(19)21/h6-12,14,22,24H,13,15H2,1-5H3/q+1/t22-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	125	n/a	n/a	n/a	n/a	n/a	n/a
Merck, Sharp and Dohme Research Laboratories Curated by ChEMBL					Assay Description Tested against cloned human NK1 receptor by displacement of 125 I -labeled substance P expressed in CHO cells				J Med Chem 36: 2044-5 (1993) BindingDB Entry DOI: 10.7270/Q2959GMD
					More data for this Ligand-Target Pair
Substance-P receptor (Homo sapiens (Human))	BDBM50030130 ((S)-2-tert-Butoxycarbonylamino-3-(1H-indol-3-yl)-p...) Show SMILES Cc1cc(C)cc(COC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)OC(C)(C)C)c1 Show InChI InChI=1S/C25H30N2O4/c1-16-10-17(2)12-18(11-16)15-30-23(28)22(27-24(29)31-25(3,4)5)13-19-14-26-21-9-7-6-8-20(19)21/h6-12,14,22,26H,13,15H2,1-5H3,(H,27,29)/t22-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	133	n/a	n/a	n/a	n/a	n/a	n/a
Merck, Sharp and Dohme Research Laboratories Curated by ChEMBL					Assay Description Tested against cloned human NK1 receptor by displacement of 125 I -labeled substance P expressed in CHO cells				J Med Chem 36: 2044-5 (1993) BindingDB Entry DOI: 10.7270/Q2959GMD
					More data for this Ligand-Target Pair
Substance-P receptor (Homo sapiens (Human))	BDBM50030138 ((S)-2-tert-Butoxycarbonylamino-3-(1H-indol-3-yl)-p...) Show SMILES COc1ccccc1COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C Show InChI InChI=1S/C24H28N2O5/c1-24(2,3)31-23(28)26-20(13-17-14-25-19-11-7-6-10-18(17)19)22(27)30-15-16-9-5-8-12-21(16)29-4/h5-12,14,20,25H,13,15H2,1-4H3,(H,26,28)/t20-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	280	n/a	n/a	n/a	n/a	n/a	n/a
Merck, Sharp and Dohme Research Laboratories Curated by ChEMBL					Assay Description Tested against cloned human NK1 receptor by displacement of 125 I -labeled substance P expressed in CHO cells				J Med Chem 36: 2044-5 (1993) BindingDB Entry DOI: 10.7270/Q2959GMD
					More data for this Ligand-Target Pair
Substance-P receptor (Homo sapiens (Human))	BDBM50030139 ((S)-2-tert-Butoxycarbonylamino-3-(1H-indol-3-yl)-p...) Show SMILES CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1ccccc1 Show InChI InChI=1S/C23H26N2O4/c1-23(2,3)29-22(27)25-20(21(26)28-15-16-9-5-4-6-10-16)13-17-14-24-19-12-8-7-11-18(17)19/h4-12,14,20,24H,13,15H2,1-3H3,(H,25,27)/t20-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Patents Similars	PubMed	n/a	n/a	413	n/a	n/a	n/a	n/a	n/a	n/a
Merck, Sharp and Dohme Research Laboratories Curated by ChEMBL					Assay Description Tested against cloned human NK1 receptor by displacement of 125 I -labeled substance P expressed in CHO cells				J Med Chem 36: 2044-5 (1993) BindingDB Entry DOI: 10.7270/Q2959GMD
					More data for this Ligand-Target Pair
Substance-P receptor (Homo sapiens (Human))	BDBM50030117 ((S)-2-Dimethylamino-3-(1H-indol-3-yl)-propionic ac...) Show SMILES CN(C)[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1cc(C)cc(C)c1 Show InChI InChI=1S/C22H26N2O2/c1-15-9-16(2)11-17(10-15)14-26-22(25)21(24(3)4)12-18-13-23-20-8-6-5-7-19(18)20/h5-11,13,21,23H,12,14H2,1-4H3/t21-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	553	n/a	n/a	n/a	n/a	n/a	n/a
Merck, Sharp and Dohme Research Laboratories Curated by ChEMBL					Assay Description Tested against cloned human NK1 receptor by displacement of 125 I -labeled substance P expressed in CHO cells				J Med Chem 36: 2044-5 (1993) BindingDB Entry DOI: 10.7270/Q2959GMD
					More data for this Ligand-Target Pair
Substance-P receptor (Homo sapiens (Human))	BDBM50030134 ((S)-2-Amino-3-(1H-indol-3-yl)-propionic acid 3,5-d...) Show SMILES Cc1cc(C)cc(COC(=O)[C@@H](N)Cc2c[nH]c3ccccc23)c1 Show InChI InChI=1S/C20H22N2O2/c1-13-7-14(2)9-15(8-13)12-24-20(23)18(21)10-16-11-22-19-6-4-3-5-17(16)19/h3-9,11,18,22H,10,12,21H2,1-2H3/t18-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL KEGG PC cid PC sid UniChem Similars	PubMed	n/a	n/a	1.53E+3	n/a	n/a	n/a	n/a	n/a	n/a
Merck, Sharp and Dohme Research Laboratories Curated by ChEMBL					Assay Description Tested against cloned human NK1 receptor by displacement of 125 I -labeled substance P expressed in CHO cells				J Med Chem 36: 2044-5 (1993) BindingDB Entry DOI: 10.7270/Q2959GMD
					More data for this Ligand-Target Pair
Substance-P receptor (Homo sapiens (Human))	BDBM50030118 ((S)-2-Ethylamino-3-(1H-indol-3-yl)-propionic acid ...) Show SMILES CCN[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1ccccc1 Show InChI InChI=1S/C20H22N2O2/c1-2-21-19(20(23)24-14-15-8-4-3-5-9-15)12-16-13-22-18-11-7-6-10-17(16)18/h3-11,13,19,21-22H,2,12,14H2,1H3/t19-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	3.80E+3	n/a	n/a	n/a	n/a	n/a	n/a
Merck, Sharp and Dohme Research Laboratories Curated by ChEMBL					Assay Description Tested against cloned human NK1 receptor by displacement of 125 I -labeled substance P expressed in CHO cells				J Med Chem 36: 2044-5 (1993) BindingDB Entry DOI: 10.7270/Q2959GMD
					More data for this Ligand-Target Pair
Substance-P receptor (Homo sapiens (Human))	BDBM50030124 ((S)-2-Amino-3-(1H-indol-3-yl)-propionic acid benzy...) Show SMILES N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1ccccc1 Show InChI InChI=1S/C18H18N2O2/c19-16(18(21)22-12-13-6-2-1-3-7-13)10-14-11-20-17-9-5-4-8-15(14)17/h1-9,11,16,20H,10,12,19H2/t16-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG PC cid PC sid UniChem Patents Similars	PubMed	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Merck, Sharp and Dohme Research Laboratories Curated by ChEMBL					Assay Description Tested against cloned human NK1 receptor by displacement of 125 I -labeled substance P expressed in CHO cells				J Med Chem 36: 2044-5 (1993) BindingDB Entry DOI: 10.7270/Q2959GMD
					More data for this Ligand-Target Pair