Compile Data Set for Download or QSAR

Found 160 hits with Last Name = 'bleicher' and Initial = 'kh'   

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))	BDBM50217050 (CHEMBL322885) Show SMILES CS(=O)(=O)N1CC2C(C(=O)N(C2=O)c2ccccc2)C11CCN(CC1)C(=O)c1cc(cc(c1)C(F)(F)F)C(F)(F)F Show InChI InChI=1S/C26H23F6N3O5S/c1-41(39,40)34-14-19-20(23(38)35(22(19)37)18-5-3-2-4-6-18)24(34)7-9-33(10-8-24)21(36)15-11-16(25(27,28)29)13-17(12-15)26(30,31)32/h2-6,11-13,19-20H,7-10,14H2,1H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	5.10	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
F. Hoffmann-La Roche AG Curated by ChEMBL					Assay Description Affinity for human Tachykinin receptor 1 expressed in CHO cells				Bioorg Med Chem Lett 12: 3073-6 (2002) BindingDB Entry DOI: 10.7270/Q23N25J3
					More data for this Ligand-Target Pair
Substance-P receptor (Homo sapiens (Human))	BDBM50217049 (CHEMBL317238) Show SMILES FC(F)(F)c1cc(cc(c1)C(F)(F)F)C(=O)N1CCC2(CC1)C1C(CN2C(=O)CN2CCOCC2)C(=O)N(C1=O)c1ccccc1 Show InChI InChI=1S/C31H30F6N4O5/c32-30(33,34)20-14-19(15-21(16-20)31(35,36)37)26(43)39-8-6-29(7-9-39)25-23(17-40(29)24(42)18-38-10-12-46-13-11-38)27(44)41(28(25)45)22-4-2-1-3-5-22/h1-5,14-16,23,25H,6-13,17-18H2	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	8.30	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
F. Hoffmann-La Roche AG Curated by ChEMBL					Assay Description Affinity for human Tachykinin receptor 1 expressed in CHO cells				Bioorg Med Chem Lett 12: 3073-6 (2002) BindingDB Entry DOI: 10.7270/Q23N25J3
					More data for this Ligand-Target Pair
Substance-P receptor (Homo sapiens (Human))	BDBM50217090 (CHEMBL321098) Show SMILES COc1ccc(OC)c(c1)S(=O)(=O)N1CCC2(CC1)C1C(CN2C(=O)c2cc(cc(c2)C(F)(F)F)C(F)(F)F)C(=O)N(C1=O)c1ccccc1 Show InChI InChI=1S/C33H29F6N3O7S/c1-48-23-8-9-25(49-2)26(17-23)50(46,47)40-12-10-31(11-13-40)27-24(29(44)42(30(27)45)22-6-4-3-5-7-22)18-41(31)28(43)19-14-20(32(34,35)36)16-21(15-19)33(37,38)39/h3-9,14-17,24,27H,10-13,18H2,1-2H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	PubMed	30	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
F. Hoffmann-La Roche AG Curated by ChEMBL					Assay Description Affinity for human Tachykinin receptor 1 expressed in CHO cells				Bioorg Med Chem Lett 12: 3073-6 (2002) BindingDB Entry DOI: 10.7270/Q23N25J3
					More data for this Ligand-Target Pair
Substance-P receptor (Homo sapiens (Human))	BDBM50217053 (CHEMBL102917) Show SMILES FC(F)(F)c1cc(cc(c1)C(F)(F)F)C(=O)N1CC2C(C(=O)N(C2=O)c2ccccc2)C11CCN(CC1)S(=O)(=O)c1ccc2OCC(=O)Nc2c1 Show InChI InChI=1S/C33H26F6N4O7S/c34-32(35,36)19-12-18(13-20(14-19)33(37,38)39)28(45)42-16-23-27(30(47)43(29(23)46)21-4-2-1-3-5-21)31(42)8-10-41(11-9-31)51(48,49)22-6-7-25-24(15-22)40-26(44)17-50-25/h1-7,12-15,23,27H,8-11,16-17H2,(H,40,44)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	31	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
F. Hoffmann-La Roche AG Curated by ChEMBL					Assay Description Affinity for human Tachykinin receptor 1 expressed in CHO cells				Bioorg Med Chem Lett 12: 3073-6 (2002) BindingDB Entry DOI: 10.7270/Q23N25J3
					More data for this Ligand-Target Pair
Substance-P receptor (Homo sapiens (Human))	BDBM50217087 (CHEMBL319653) Show SMILES CN1C(=O)C2CN(C3(CCN(CC3)C(=O)c3cc(cc(c3)C(F)(F)F)C(F)(F)F)C2C1=O)S(=O)(=O)c1ccc2ccccc2c1 Show InChI InChI=1S/C30H25F6N3O5S/c1-37-26(41)23-16-39(45(43,44)22-7-6-17-4-2-3-5-18(17)14-22)28(24(23)27(37)42)8-10-38(11-9-28)25(40)19-12-20(29(31,32)33)15-21(13-19)30(34,35)36/h2-7,12-15,23-24H,8-11,16H2,1H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	39	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
F. Hoffmann-La Roche AG Curated by ChEMBL					Assay Description Affinity for human Tachykinin receptor 1 expressed in CHO cells				Bioorg Med Chem Lett 12: 3073-6 (2002) BindingDB Entry DOI: 10.7270/Q23N25J3
					More data for this Ligand-Target Pair
Substance-P receptor (Homo sapiens (Human))	BDBM50220512 (CHEMBL84161) Show SMILES Cc1cccc(NC(=O)N2CCC3(CC2)NC(=O)N(Cc2cc(cc(c2)C(F)(F)F)C(F)(F)F)C3=O)c1 Show InChI InChI=1S/C24H22F6N4O3/c1-14-3-2-4-18(9-14)31-20(36)33-7-5-22(6-8-33)19(35)34(21(37)32-22)13-15-10-16(23(25,26)27)12-17(11-15)24(28,29)30/h2-4,9-12H,5-8,13H2,1H3,(H,31,36)(H,32,37)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	46	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
F. Hoffmann-La Roche AG Curated by ChEMBL					Assay Description Affinity for human Tachykinin receptor 1 expressed in CHO cells				Bioorg Med Chem Lett 12: 2519-22 (2002) BindingDB Entry DOI: 10.7270/Q2GT5QB9
					More data for this Ligand-Target Pair
Substance-P receptor (Homo sapiens (Human))	BDBM50220507 (CHEMBL311946) Show SMILES FC(F)(F)c1cc(CN2C(=O)NC3(CCN(CC3)S(=O)(=O)CCc3cccc4ccccc34)C2=O)cc(c1)C(F)(F)F Show InChI InChI=1S/C28H25F6N3O4S/c29-27(30,31)21-14-18(15-22(16-21)28(32,33)34)17-37-24(38)26(35-25(37)39)9-11-36(12-10-26)42(40,41)13-8-20-6-3-5-19-4-1-2-7-23(19)20/h1-7,14-16H,8-13,17H2,(H,35,39)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	74	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
F. Hoffmann-La Roche AG Curated by ChEMBL					Assay Description Affinity for human Tachykinin receptor 1 expressed in CHO cells				Bioorg Med Chem Lett 12: 2519-22 (2002) BindingDB Entry DOI: 10.7270/Q2GT5QB9
					More data for this Ligand-Target Pair
Substance-P receptor (Homo sapiens (Human))	BDBM50217091 (CHEMBL322453) Show SMILES Cc1noc(C)c1S(=O)(=O)N1CCC2(CC1)C1C(CN2C(=O)c2cc(cc(c2)C(F)(F)F)C(F)(F)F)C(=O)N(C1=O)c1ccccc1 Show InChI InChI=1S/C30H26F6N4O6S/c1-16-24(17(2)46-37-16)47(44,45)38-10-8-28(9-11-38)23-22(26(42)40(27(23)43)21-6-4-3-5-7-21)15-39(28)25(41)18-12-19(29(31,32)33)14-20(13-18)30(34,35)36/h3-7,12-14,22-23H,8-11,15H2,1-2H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	76	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
F. Hoffmann-La Roche AG Curated by ChEMBL					Assay Description Affinity for human Tachykinin receptor 1 expressed in CHO cells				Bioorg Med Chem Lett 12: 3073-6 (2002) BindingDB Entry DOI: 10.7270/Q23N25J3
					More data for this Ligand-Target Pair
Substance-P receptor (Homo sapiens (Human))	BDBM50220517 (CHEMBL310521) Show SMILES FC(F)(F)c1cc(CN2C(=O)NC3(CCN(Cc4cccc(c4)C#N)CC3)C2=O)cc(c1)C(F)(F)F Show InChI InChI=1S/C24H20F6N4O2/c25-23(26,27)18-9-17(10-19(11-18)24(28,29)30)14-34-20(35)22(32-21(34)36)4-6-33(7-5-22)13-16-3-1-2-15(8-16)12-31/h1-3,8-11H,4-7,13-14H2,(H,32,36)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	107	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
F. Hoffmann-La Roche AG Curated by ChEMBL					Assay Description Affinity for human Tachykinin receptor 1 expressed in CHO cells				Bioorg Med Chem Lett 12: 2519-22 (2002) BindingDB Entry DOI: 10.7270/Q2GT5QB9
					More data for this Ligand-Target Pair
Substance-P receptor (Homo sapiens (Human))	BDBM50220508 (CHEMBL313590) Show SMILES CSc1ccc(cc1)N1C(=O)NC2(CCN(CC2)C(=O)c2cc(cc(c2)C(F)(F)F)C(F)(F)F)C1=O Show InChI InChI=1S/C23H19F6N3O3S/c1-36-17-4-2-16(3-5-17)32-19(34)21(30-20(32)35)6-8-31(9-7-21)18(33)13-10-14(22(24,25)26)12-15(11-13)23(27,28)29/h2-5,10-12H,6-9H2,1H3,(H,30,35)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	132	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
F. Hoffmann-La Roche AG Curated by ChEMBL					Assay Description Affinity for human Tachykinin receptor 1 expressed in CHO cells				Bioorg Med Chem Lett 12: 2519-22 (2002) BindingDB Entry DOI: 10.7270/Q2GT5QB9
					More data for this Ligand-Target Pair
Substance-P receptor (Homo sapiens (Human))	BDBM50220509 (CHEMBL313297) Show SMILES FC(F)(F)c1cc(cc(c1)C(F)(F)F)C(=O)N1CCC2(CC1)NC(=O)N(Cc1cccc(c1)-c1ccccc1)C2=O Show InChI InChI=1S/C29H23F6N3O3/c30-28(31,32)22-14-21(15-23(16-22)29(33,34)35)24(39)37-11-9-27(10-12-37)25(40)38(26(41)36-27)17-18-5-4-8-20(13-18)19-6-2-1-3-7-19/h1-8,13-16H,9-12,17H2,(H,36,41)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	138	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
F. Hoffmann-La Roche AG Curated by ChEMBL					Assay Description Affinity for human Tachykinin receptor 1 expressed in CHO cells				Bioorg Med Chem Lett 12: 2519-22 (2002) BindingDB Entry DOI: 10.7270/Q2GT5QB9
					More data for this Ligand-Target Pair
Substance-P receptor (Homo sapiens (Human))	BDBM50220505 (CHEMBL84761) Show SMILES FC(F)(F)c1cc(cc(c1)C(F)(F)F)C(=O)N1CCC2(CC1)NC(=O)N(Cc1ccc3OCOc3c1)C2=O Show InChI InChI=1S/C24H19F6N3O5/c25-23(26,27)15-8-14(9-16(10-15)24(28,29)30)19(34)32-5-3-22(4-6-32)20(35)33(21(36)31-22)11-13-1-2-17-18(7-13)38-12-37-17/h1-2,7-10H,3-6,11-12H2,(H,31,36)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	PubMed	245	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
F. Hoffmann-La Roche AG Curated by ChEMBL					Assay Description Affinity for human Tachykinin receptor 1 expressed in CHO cells				Bioorg Med Chem Lett 12: 2519-22 (2002) BindingDB Entry DOI: 10.7270/Q2GT5QB9
					More data for this Ligand-Target Pair
Substance-P receptor (Homo sapiens (Human))	BDBM50217094 (CHEMBL318093) Show SMILES CS(=O)(=O)N1CCC2(CC1)C1C(CN2C(=O)c2ccc3ccccc3c2)C(=O)N(Cc2cc(cc(c2)C(F)(F)F)C(F)(F)F)C1=O Show InChI InChI=1S/C31H27F6N3O5S/c1-46(44,45)38-10-8-29(9-11-38)25-24(17-40(29)26(41)21-7-6-19-4-2-3-5-20(19)14-21)27(42)39(28(25)43)16-18-12-22(30(32,33)34)15-23(13-18)31(35,36)37/h2-7,12-15,24-25H,8-11,16-17H2,1H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	263	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
F. Hoffmann-La Roche AG Curated by ChEMBL					Assay Description Affinity for human Tachykinin receptor 1 expressed in CHO cells				Bioorg Med Chem Lett 12: 3073-6 (2002) BindingDB Entry DOI: 10.7270/Q23N25J3
					More data for this Ligand-Target Pair
Substance-P receptor (Homo sapiens (Human))	BDBM50217092 (CHEMBL102932) Show SMILES CC(C)(C)C(=O)N1CCC2(CC1)C1C(CN2C(=O)c2cc(cc(c2)C(F)(F)F)C(F)(F)F)C(=O)N(C1=O)c1ccccc1 Show InChI InChI=1S/C30H29F6N3O4/c1-27(2,3)26(43)37-11-9-28(10-12-37)22-21(24(41)39(25(22)42)20-7-5-4-6-8-20)16-38(28)23(40)17-13-18(29(31,32)33)15-19(14-17)30(34,35)36/h4-8,13-15,21-22H,9-12,16H2,1-3H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	302	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
F. Hoffmann-La Roche AG Curated by ChEMBL					Assay Description Affinity for human Tachykinin receptor 1 expressed in CHO cells				Bioorg Med Chem Lett 12: 3073-6 (2002) BindingDB Entry DOI: 10.7270/Q23N25J3
					More data for this Ligand-Target Pair
Substance-P receptor (Homo sapiens (Human))	BDBM50220516 (CHEMBL420787) Show SMILES Cc1cc(C)c(C(=O)N2CCC3(CC2)NC(=O)N(C3=O)c2cc(cc(c2)C(F)(F)F)C(F)(F)F)c(C)c1 Show InChI InChI=1S/C25H23F6N3O3/c1-13-8-14(2)19(15(3)9-13)20(35)33-6-4-23(5-7-33)21(36)34(22(37)32-23)18-11-16(24(26,27)28)10-17(12-18)25(29,30)31/h8-12H,4-7H2,1-3H3,(H,32,37)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	324	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
F. Hoffmann-La Roche AG Curated by ChEMBL					Assay Description Affinity for human Tachykinin receptor 1 expressed in CHO cells				Bioorg Med Chem Lett 12: 2519-22 (2002) BindingDB Entry DOI: 10.7270/Q2GT5QB9
					More data for this Ligand-Target Pair
Substance-P receptor (Homo sapiens (Human))	BDBM50220511 (CHEMBL314499) Show SMILES FC(F)(F)c1cc(cc(c1)C(F)(F)F)N1C(=O)NC2(CCN(CC2)C(=O)c2cccc3ccccc23)C1=O Show InChI InChI=1S/C26H19F6N3O3/c27-25(28,29)16-12-17(26(30,31)32)14-18(13-16)35-22(37)24(33-23(35)38)8-10-34(11-9-24)21(36)20-7-3-5-15-4-1-2-6-19(15)20/h1-7,12-14H,8-11H2,(H,33,38)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	339	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
F. Hoffmann-La Roche AG Curated by ChEMBL					Assay Description Affinity for human Tachykinin receptor 1 expressed in CHO cells				Bioorg Med Chem Lett 12: 2519-22 (2002) BindingDB Entry DOI: 10.7270/Q2GT5QB9
					More data for this Ligand-Target Pair
Substance-P receptor (Homo sapiens (Human))	BDBM50220510 (CHEMBL84873) Show SMILES CN1C(=O)N(Cc2cc(cc(c2)C(F)(F)F)C(F)(F)F)C2(CCN(CC2)C(=O)c2cccc3ccccc23)C1=O Show InChI InChI=1S/C28H23F6N3O3/c1-35-24(39)26(9-11-36(12-10-26)23(38)22-8-4-6-18-5-2-3-7-21(18)22)37(25(35)40)16-17-13-19(27(29,30)31)15-20(14-17)28(32,33)34/h2-8,13-15H,9-12,16H2,1H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	PubMed	457	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
F. Hoffmann-La Roche AG Curated by ChEMBL					Assay Description Affinity for human Tachykinin receptor 1 expressed in CHO cells				Bioorg Med Chem Lett 12: 2519-22 (2002) BindingDB Entry DOI: 10.7270/Q2GT5QB9
					More data for this Ligand-Target Pair
Substance-P receptor (Homo sapiens (Human))	BDBM50217052 (CHEMBL106273) Show SMILES FC(F)(F)c1cc(CN2C(=O)C3CN(C(=O)c4sc5ccccc5c4Cl)C4(CCNCC4)C3C2=O)cc(c1)C(F)(F)F Show InChI InChI=1S/C28H22ClF6N3O3S/c29-21-17-3-1-2-4-19(17)42-22(21)25(41)38-13-18-20(26(38)5-7-36-8-6-26)24(40)37(23(18)39)12-14-9-15(27(30,31)32)11-16(10-14)28(33,34)35/h1-4,9-11,18,20,36H,5-8,12-13H2	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	501	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
F. Hoffmann-La Roche AG Curated by ChEMBL					Assay Description Affinity for human Tachykinin receptor 1 expressed in CHO cells				Bioorg Med Chem Lett 12: 3073-6 (2002) BindingDB Entry DOI: 10.7270/Q23N25J3
					More data for this Ligand-Target Pair
Substance-P receptor (Homo sapiens (Human))	BDBM50217089 (CHEMBL317209) Show SMILES CN1C(=O)C2CN(Cc3cccs3)C3(CCN(CC3)C(=O)c3cc(cc(c3)C(F)(F)F)C(F)(F)F)C2C1=O Show InChI InChI=1S/C25H23F6N3O3S/c1-32-21(36)18-13-34(12-17-3-2-8-38-17)23(19(18)22(32)37)4-6-33(7-5-23)20(35)14-9-15(24(26,27)28)11-16(10-14)25(29,30)31/h2-3,8-11,18-19H,4-7,12-13H2,1H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	513	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
F. Hoffmann-La Roche AG Curated by ChEMBL					Assay Description Affinity for human Tachykinin receptor 1 expressed in CHO cells				Bioorg Med Chem Lett 12: 3073-6 (2002) BindingDB Entry DOI: 10.7270/Q23N25J3
					More data for this Ligand-Target Pair
Substance-P receptor (Homo sapiens (Human))	BDBM50220518 (CHEMBL431974) Show SMILES FC(F)(F)c1cc(cc(c1)C(F)(F)F)C(=O)N1CCC2(CC1)NC(=O)N(CCc1c[nH]c3ccccc13)C2=O Show InChI InChI=1S/C26H22F6N4O3/c27-25(28,29)17-11-16(12-18(13-17)26(30,31)32)21(37)35-9-6-24(7-10-35)22(38)36(23(39)34-24)8-5-15-14-33-20-4-2-1-3-19(15)20/h1-4,11-14,33H,5-10H2,(H,34,39)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	575	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
F. Hoffmann-La Roche AG Curated by ChEMBL					Assay Description Affinity for human Tachykinin receptor 1 expressed in CHO cells				Bioorg Med Chem Lett 12: 2519-22 (2002) BindingDB Entry DOI: 10.7270/Q2GT5QB9
					More data for this Ligand-Target Pair
Substance-P receptor (Homo sapiens (Human))	BDBM50220513 (CHEMBL82065) Show SMILES CN1C(=O)N(Cc2cc(cc(c2)C(F)(F)F)C(F)(F)F)C2(CCN(CC2)C(=O)c2c(Cl)cccc2Cl)C1=O Show InChI InChI=1S/C24H19Cl2F6N3O3/c1-33-20(37)22(5-7-34(8-6-22)19(36)18-16(25)3-2-4-17(18)26)35(21(33)38)12-13-9-14(23(27,28)29)11-15(10-13)24(30,31)32/h2-4,9-11H,5-8,12H2,1H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	646	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
F. Hoffmann-La Roche AG Curated by ChEMBL					Assay Description Affinity for human Tachykinin receptor 1 expressed in CHO cells				Bioorg Med Chem Lett 12: 2519-22 (2002) BindingDB Entry DOI: 10.7270/Q2GT5QB9
					More data for this Ligand-Target Pair
Substance-P receptor (Homo sapiens (Human))	BDBM50217093 (CHEMBL413383) Show SMILES COc1ccccc1C(=O)N1CC2C(C(=O)N(C)C2=O)C11CCN(CC1)C(=O)c1cc(cc(c1)C(F)(F)F)C(F)(F)F Show InChI InChI=1S/C28H25F6N3O5/c1-35-23(39)19-14-37(24(40)18-5-3-4-6-20(18)42-2)26(21(19)25(35)41)7-9-36(10-8-26)22(38)15-11-16(27(29,30)31)13-17(12-15)28(32,33)34/h3-6,11-13,19,21H,7-10,14H2,1-2H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	PubMed	794	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
F. Hoffmann-La Roche AG Curated by ChEMBL					Assay Description Affinity for human Tachykinin receptor 1 expressed in CHO cells				Bioorg Med Chem Lett 12: 3073-6 (2002) BindingDB Entry DOI: 10.7270/Q23N25J3
					More data for this Ligand-Target Pair
Substance-P receptor (Homo sapiens (Human))	BDBM50217095 (CHEMBL105055) Show SMILES CC(=O)N1CCC2(CC1)C1C(CN2C(=O)c2cc(cc(c2)C(F)(F)F)C(F)(F)F)C(=O)N(C1=O)c1ccccc1 Show InChI InChI=1S/C27H23F6N3O4/c1-15(37)34-9-7-25(8-10-34)21-20(23(39)36(24(21)40)19-5-3-2-4-6-19)14-35(25)22(38)16-11-17(26(28,29)30)13-18(12-16)27(31,32)33/h2-6,11-13,20-21H,7-10,14H2,1H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	1.07E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
F. Hoffmann-La Roche AG Curated by ChEMBL					Assay Description Affinity for human Tachykinin receptor 1 expressed in CHO cells				Bioorg Med Chem Lett 12: 3073-6 (2002) BindingDB Entry DOI: 10.7270/Q23N25J3
					More data for this Ligand-Target Pair
Substance-P receptor (Homo sapiens (Human))	BDBM50220514 (CHEMBL82278) Show SMILES CN1C(=O)N(Cc2cc(cc(c2)C(F)(F)F)C(F)(F)F)C2(CCN(CC2)C(=O)c2ccccc2F)C1=O Show InChI InChI=1S/C24H20F7N3O3/c1-32-20(36)22(6-8-33(9-7-22)19(35)17-4-2-3-5-18(17)25)34(21(32)37)13-14-10-15(23(26,27)28)12-16(11-14)24(29,30)31/h2-5,10-12H,6-9,13H2,1H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	PubMed	1.48E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
F. Hoffmann-La Roche AG Curated by ChEMBL					Assay Description Affinity for human Tachykinin receptor 1 expressed in CHO cells				Bioorg Med Chem Lett 12: 2519-22 (2002) BindingDB Entry DOI: 10.7270/Q2GT5QB9
					More data for this Ligand-Target Pair
Substance-P receptor (Homo sapiens (Human))	BDBM50220506 (CHEMBL86053) Show SMILES COc1ccc(cc1OC)N1CN(CC(=O)N2CCC3(CC2)N(Cc2cc(cc(c2)C(F)(F)F)C(F)(F)F)C(=O)N(C)C3=O)CC1=O Show InChI InChI=1S/C30H31F6N5O6/c1-37-26(44)28(41(27(37)45)14-18-10-19(29(31,32)33)12-20(11-18)30(34,35)36)6-8-39(9-7-28)24(42)15-38-16-25(43)40(17-38)21-4-5-22(46-2)23(13-21)47-3/h4-5,10-13H,6-9,14-17H2,1-3H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	1.70E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
F. Hoffmann-La Roche AG Curated by ChEMBL					Assay Description Affinity for human Tachykinin receptor 1 expressed in CHO cells				Bioorg Med Chem Lett 12: 2519-22 (2002) BindingDB Entry DOI: 10.7270/Q2GT5QB9
					More data for this Ligand-Target Pair
Substance-P receptor (Homo sapiens (Human))	BDBM50220515 (CHEMBL82274) Show SMILES CCCCCCCCN1C(=O)NC2(CCN(CC2)C(=O)c2cc(cc(c2)C(F)(F)F)C(F)(F)F)C1=O Show InChI InChI=1S/C24H29F6N3O3/c1-2-3-4-5-6-7-10-33-20(35)22(31-21(33)36)8-11-32(12-9-22)19(34)16-13-17(23(25,26)27)15-18(14-16)24(28,29)30/h13-15H,2-12H2,1H3,(H,31,36)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	2.04E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
F. Hoffmann-La Roche AG Curated by ChEMBL					Assay Description Affinity for human Tachykinin receptor 1 expressed in CHO cells				Bioorg Med Chem Lett 12: 2519-22 (2002) BindingDB Entry DOI: 10.7270/Q2GT5QB9
					More data for this Ligand-Target Pair
Substance-P receptor (Homo sapiens (Human))	BDBM50217051 (CHEMBL432007) Show SMILES FC(F)(F)c1cc(CN2C(=O)C3CN(C(=O)COCc4ccccc4)C4(CCNCC4)C3C2=O)cc(c1)C(F)(F)F Show InChI InChI=1S/C28H27F6N3O4/c29-27(30,31)19-10-18(11-20(12-19)28(32,33)34)13-36-24(39)21-14-37(22(38)16-41-15-17-4-2-1-3-5-17)26(23(21)25(36)40)6-8-35-9-7-26/h1-5,10-12,21,23,35H,6-9,13-16H2	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	2.29E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
F. Hoffmann-La Roche AG Curated by ChEMBL					Assay Description Affinity for human Tachykinin receptor 1 expressed in CHO cells				Bioorg Med Chem Lett 12: 3073-6 (2002) BindingDB Entry DOI: 10.7270/Q23N25J3
					More data for this Ligand-Target Pair
Substance-P receptor (Homo sapiens (Human))	BDBM50217086 (CHEMBL102356) Show SMILES CC(=O)N1CCC2(CC1)C1C(CN2C(=O)COCc2ccccc2)C(=O)N(Cc2cc(cc(c2)C(F)(F)F)C(F)(F)F)C1=O Show InChI InChI=1S/C30H29F6N3O5/c1-18(40)37-9-7-28(8-10-37)25-23(15-39(28)24(41)17-44-16-19-5-3-2-4-6-19)26(42)38(27(25)43)14-20-11-21(29(31,32)33)13-22(12-20)30(34,35)36/h2-6,11-13,23,25H,7-10,14-17H2,1H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	2.34E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
F. Hoffmann-La Roche AG Curated by ChEMBL					Assay Description Affinity for human Tachykinin receptor 1 expressed in CHO cells				Bioorg Med Chem Lett 12: 3073-6 (2002) BindingDB Entry DOI: 10.7270/Q23N25J3
					More data for this Ligand-Target Pair
Substance-P receptor (Homo sapiens (Human))	BDBM50220519 (CHEMBL82552) Show SMILES CN1C(=O)N(Cc2cc(cc(c2)C(F)(F)F)C(F)(F)F)C2(CCN(CC2)C(=O)CN2CCC(Cc3ccccc3)CC2)C1=O Show InChI InChI=1S/C31H34F6N4O3/c1-38-27(43)29(41(28(38)44)19-23-16-24(30(32,33)34)18-25(17-23)31(35,36)37)9-13-40(14-10-29)26(42)20-39-11-7-22(8-12-39)15-21-5-3-2-4-6-21/h2-6,16-18,22H,7-15,19-20H2,1H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	PubMed	3.72E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
F. Hoffmann-La Roche AG Curated by ChEMBL					Assay Description Affinity for human Tachykinin receptor 1 expressed in CHO cells				Bioorg Med Chem Lett 12: 2519-22 (2002) BindingDB Entry DOI: 10.7270/Q2GT5QB9
					More data for this Ligand-Target Pair
Substance-P receptor (Homo sapiens (Human))	BDBM50217088 (CHEMBL102332) Show SMILES COc1ccc(cc1OC)C(=O)N1CC2C(C(=O)N(Cc3cc(cc(c3)C(F)(F)F)C(F)(F)F)C2=O)C11CCNCC1 Show InChI InChI=1S/C28H27F6N3O5/c1-41-20-4-3-16(11-21(20)42-2)23(38)37-14-19-22(26(37)5-7-35-8-6-26)25(40)36(24(19)39)13-15-9-17(27(29,30)31)12-18(10-15)28(32,33)34/h3-4,9-12,19,22,35H,5-8,13-14H2,1-2H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	4.27E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
F. Hoffmann-La Roche AG Curated by ChEMBL					Assay Description Affinity for human Tachykinin receptor 1 expressed in CHO cells				Bioorg Med Chem Lett 12: 3073-6 (2002) BindingDB Entry DOI: 10.7270/Q23N25J3
					More data for this Ligand-Target Pair
Bile acid receptor (Homo sapiens (Human))	BDBM50336375 ((S)-1-(4-(2-(2-(4-chlorophenyl)-5,6-difluoro-1H-be...) Show SMILES OC(=O)C1(CC1)Oc1ccc(NC(=O)[C@H](C2CCCCC2)n2c(nc3cc(F)c(F)cc23)-c2ccc(Cl)cc2)c(F)c1 |r| Show InChI InChI=1S/C31H27ClF3N3O4/c32-19-8-6-18(7-9-19)28-36-25-15-21(33)22(34)16-26(25)38(28)27(17-4-2-1-3-5-17)29(39)37-24-11-10-20(14-23(24)35)42-31(12-13-31)30(40)41/h6-11,14-17,27H,1-5,12-13H2,(H,37,39)(H,40,41)/t27-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1	n/a	n/a	n/a	n/a	n/a	n/a
F. Hoffmann-La Roche Ltd Curated by ChEMBL					Assay Description Displacement of radioligand from human FXR by scintillation proximity assay				Bioorg Med Chem Lett 21: 1134-40 (2011) Article DOI: 10.1016/j.bmcl.2010.12.123 BindingDB Entry DOI: 10.7270/Q2MS3T1N
					More data for this Ligand-Target Pair
Bile acid receptor (Homo sapiens (Human))	BDBM50336376 ((S)-4-(2-(2-(4-chlorophenyl)-5,6-difluoro-1H-benzo...) Show SMILES OC(=O)c1cc(F)c(NC(=O)[C@H](C2CCCCC2)n2c(nc3cc(F)c(F)cc23)-c2ccc(Cl)cc2)c(F)c1 |r| Show InChI InChI=1S/C28H22ClF4N3O3/c29-17-8-6-15(7-9-17)26-34-22-12-18(30)19(31)13-23(22)36(26)25(14-4-2-1-3-5-14)27(37)35-24-20(32)10-16(28(38)39)11-21(24)33/h6-14,25H,1-5H2,(H,35,37)(H,38,39)/t25-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Similars	MMDB PDB Article PubMed	n/a	n/a	4	n/a	n/a	n/a	n/a	n/a	n/a
F. Hoffmann-La Roche Ltd Curated by ChEMBL					Assay Description Displacement of radioligand from human FXR by scintillation proximity assay				Bioorg Med Chem Lett 21: 1134-40 (2011) Article DOI: 10.1016/j.bmcl.2010.12.123 BindingDB Entry DOI: 10.7270/Q2MS3T1N
					More data for this Ligand-Target Pair				3D Structure (crystal)
Bile acid receptor (Homo sapiens (Human))	BDBM50336377 ((S)-4-(2-(2-(4-chlorophenyl)-5,6-difluoro-1H-benzo...) Show SMILES OC(=O)c1ccc(NC(=O)[C@H](C2CCCCC2)n2c(nc3cc(F)c(F)cc23)-c2ccc(Cl)cc2)c(c1)C(F)(F)F |r| Show InChI InChI=1S/C29H23ClF5N3O3/c30-18-9-6-16(7-10-18)26-36-23-13-20(31)21(32)14-24(23)38(26)25(15-4-2-1-3-5-15)27(39)37-22-11-8-17(28(40)41)12-19(22)29(33,34)35/h6-15,25H,1-5H2,(H,37,39)(H,40,41)/t25-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	8	n/a	n/a	n/a	n/a	n/a	n/a
F. Hoffmann-La Roche Ltd Curated by ChEMBL					Assay Description Displacement of radioligand from human FXR by scintillation proximity assay				Bioorg Med Chem Lett 21: 1134-40 (2011) Article DOI: 10.1016/j.bmcl.2010.12.123 BindingDB Entry DOI: 10.7270/Q2MS3T1N
					More data for this Ligand-Target Pair
Bile acid receptor (Homo sapiens (Human))	BDBM50336378 ((S)-2-(2-(4-chlorophenyl)-5,6-difluoro-1H-benzo[d]...) Show SMILES Fc1cc2nc(-c3ccc(Cl)cc3)n([C@@H](C3CCCCC3)C(=O)Nc3ccc(cc3F)-c3nnn[nH]3)c2cc1F |r| Show InChI InChI=1S/C28H23ClF3N7O/c29-18-9-6-16(7-10-18)27-33-23-13-19(30)20(31)14-24(23)39(27)25(15-4-2-1-3-5-15)28(40)34-22-11-8-17(12-21(22)32)26-35-37-38-36-26/h6-15,25H,1-5H2,(H,34,40)(H,35,36,37,38)/t25-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	8	n/a	n/a	n/a	n/a	n/a	n/a
F. Hoffmann-La Roche Ltd Curated by ChEMBL					Assay Description Displacement of radioligand from human FXR by scintillation proximity assay				Bioorg Med Chem Lett 21: 1134-40 (2011) Article DOI: 10.1016/j.bmcl.2010.12.123 BindingDB Entry DOI: 10.7270/Q2MS3T1N
					More data for this Ligand-Target Pair
Bile acid receptor (Homo sapiens (Human))	BDBM50336379 ((S)-3-chloro-4-(2-(2-(4-chlorophenyl)-5,6-difluoro...) Show SMILES OC(=O)c1ccc(NC(=O)[C@H](C2CCCCC2)n2c(nc3cc(F)c(F)cc23)-c2ccc(Cl)cc2)c(Cl)c1 |r| Show InChI InChI=1S/C28H23Cl2F2N3O3/c29-18-9-6-16(7-10-18)26-33-23-13-20(31)21(32)14-24(23)35(26)25(15-4-2-1-3-5-15)27(36)34-22-11-8-17(28(37)38)12-19(22)30/h6-15,25H,1-5H2,(H,34,36)(H,37,38)/t25-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	9	n/a	n/a	n/a	n/a	n/a	n/a
F. Hoffmann-La Roche Ltd Curated by ChEMBL					Assay Description Displacement of radioligand from human FXR by scintillation proximity assay				Bioorg Med Chem Lett 21: 1134-40 (2011) Article DOI: 10.1016/j.bmcl.2010.12.123 BindingDB Entry DOI: 10.7270/Q2MS3T1N
					More data for this Ligand-Target Pair				3D Structure (crystal)
Bile acid receptor (Homo sapiens (Human))	BDBM50336381 ((S)-4-(2-(2-(4-chlorophenyl)-1H-benzo[d]imidazol-1...) Show SMILES OC(=O)c1ccc(NC(=O)[C@H](C2CCCCC2)n2c(nc3ccccc23)-c2ccc(Cl)cc2)c(c1)C(F)(F)F |r| Show InChI InChI=1S/C29H25ClF3N3O3/c30-20-13-10-18(11-14-20)26-34-23-8-4-5-9-24(23)36(26)25(17-6-2-1-3-7-17)27(37)35-22-15-12-19(28(38)39)16-21(22)29(31,32)33/h4-5,8-17,25H,1-3,6-7H2,(H,35,37)(H,38,39)/t25-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	10	n/a	n/a	n/a	n/a	n/a	n/a
F. Hoffmann-La Roche Ltd Curated by ChEMBL					Assay Description Displacement of radioligand from human FXR by scintillation proximity assay				Bioorg Med Chem Lett 21: 1134-40 (2011) Article DOI: 10.1016/j.bmcl.2010.12.123 BindingDB Entry DOI: 10.7270/Q2MS3T1N
					More data for this Ligand-Target Pair
Bile acid receptor (Homo sapiens (Human))	BDBM50336380 ((S)-2-(2-(4-chlorophenyl)-5,6-difluoro-1H-benzo[d]...) Show SMILES Fc1cc2nc(-c3ccc(Cl)cc3)n([C@@H](C3CCCCC3)C(=O)NC3CCCCC3)c2cc1F |r| Show InChI InChI=1S/C27H30ClF2N3O/c28-19-13-11-18(12-14-19)26-32-23-15-21(29)22(30)16-24(23)33(26)25(17-7-3-1-4-8-17)27(34)31-20-9-5-2-6-10-20/h11-17,20,25H,1-10H2,(H,31,34)/t25-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	10	n/a	n/a	n/a	n/a	n/a	n/a
F. Hoffmann-La Roche Ltd Curated by ChEMBL					Assay Description Displacement of radioligand from human FXR by scintillation proximity assay				Bioorg Med Chem Lett 21: 1134-40 (2011) Article DOI: 10.1016/j.bmcl.2010.12.123 BindingDB Entry DOI: 10.7270/Q2MS3T1N
					More data for this Ligand-Target Pair
Bile acid receptor (Homo sapiens (Human))	BDBM50334234 ((S)-2-(6-chloro-2-(4-chlorophenyl)-5-fluoro-1H-ben...) Show SMILES Fc1cc2nc(-c3ccc(Cl)cc3)n([C@@H](C3CCCCC3)C(=O)NC3CCCCC3)c2cc1Cl |r| Show InChI InChI=1S/C27H30Cl2FN3O/c28-19-13-11-18(12-14-19)26-32-23-16-22(30)21(29)15-24(23)33(26)25(17-7-3-1-4-8-17)27(34)31-20-9-5-2-6-10-20/h11-17,20,25H,1-10H2,(H,31,34)/t25-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	13	n/a	n/a	n/a	n/a	n/a	n/a
F Hoffmann-La Roche AG Curated by ChEMBL					Assay Description Displacement of radioligand from human FXR by scintillation proximity assay				Bioorg Med Chem Lett 21: 191-4 (2010) Article DOI: 10.1016/j.bmcl.2010.11.039 BindingDB Entry DOI: 10.7270/Q2XP757R
					More data for this Ligand-Target Pair
Bile acid receptor (Homo sapiens (Human))	BDBM50334234 ((S)-2-(6-chloro-2-(4-chlorophenyl)-5-fluoro-1H-ben...) Show SMILES Fc1cc2nc(-c3ccc(Cl)cc3)n([C@@H](C3CCCCC3)C(=O)NC3CCCCC3)c2cc1Cl |r| Show InChI InChI=1S/C27H30Cl2FN3O/c28-19-13-11-18(12-14-19)26-32-23-16-22(30)21(29)15-24(23)33(26)25(17-7-3-1-4-8-17)27(34)31-20-9-5-2-6-10-20/h11-17,20,25H,1-10H2,(H,31,34)/t25-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	13	n/a	n/a	n/a	n/a	n/a	n/a
F. Hoffmann-La Roche Ltd Curated by ChEMBL					Assay Description Displacement of radioligand from human FXR by scintillation proximity assay				Bioorg Med Chem Lett 21: 1134-40 (2011) Article DOI: 10.1016/j.bmcl.2010.12.123 BindingDB Entry DOI: 10.7270/Q2MS3T1N
					More data for this Ligand-Target Pair
Bile acid receptor (Homo sapiens (Human))	BDBM50336382 ((S)-3-(4-(2-(2-(4-chlorophenyl)-5,6-difluoro-1H-be...) Show SMILES OC(=O)CCc1ccc(NC(=O)[C@H](C2CCCCC2)n2c(nc3cc(F)c(F)cc23)-c2ccc(Cl)cc2)c(F)c1 |r| Show InChI InChI=1S/C30H27ClF3N3O3/c31-20-10-8-19(9-11-20)29-35-25-15-21(32)22(33)16-26(25)37(29)28(18-4-2-1-3-5-18)30(40)36-24-12-6-17(14-23(24)34)7-13-27(38)39/h6,8-12,14-16,18,28H,1-5,7,13H2,(H,36,40)(H,38,39)/t28-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	13	n/a	n/a	n/a	n/a	n/a	n/a
F. Hoffmann-La Roche Ltd Curated by ChEMBL					Assay Description Displacement of radioligand from human FXR by scintillation proximity assay				Bioorg Med Chem Lett 21: 1134-40 (2011) Article DOI: 10.1016/j.bmcl.2010.12.123 BindingDB Entry DOI: 10.7270/Q2MS3T1N
					More data for this Ligand-Target Pair
Bile acid receptor (Homo sapiens (Human))	BDBM50336383 ((S)-4-(2-(2-(4-chlorophenyl)-5,6-difluoro-1H-benzo...) Show SMILES Cc1cc(ccc1NC(=O)[C@H](C1CCCCC1)n1c(nc2cc(F)c(F)cc12)-c1ccc(Cl)cc1)C(O)=O |r| Show InChI InChI=1S/C29H26ClF2N3O3/c1-16-13-19(29(37)38)9-12-23(16)34-28(36)26(17-5-3-2-4-6-17)35-25-15-22(32)21(31)14-24(25)33-27(35)18-7-10-20(30)11-8-18/h7-15,17,26H,2-6H2,1H3,(H,34,36)(H,37,38)/t26-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Similars	MMDB PDB Article PubMed	n/a	n/a	20	n/a	n/a	n/a	n/a	n/a	n/a
F. Hoffmann-La Roche Ltd Curated by ChEMBL					Assay Description Displacement of radioligand from human FXR by scintillation proximity assay				Bioorg Med Chem Lett 21: 1134-40 (2011) Article DOI: 10.1016/j.bmcl.2010.12.123 BindingDB Entry DOI: 10.7270/Q2MS3T1N
					More data for this Ligand-Target Pair				3D Structure (crystal)
Bile acid receptor (Homo sapiens (Human))	BDBM28538 (Azepino[4,5-b]indole, 6i | FXR_5 | ethyl 3-[(3,4-d...) Show SMILES CCOC(=O)C1=CN(CC(C)(C)c2c1[nH]c1ccccc21)C(=O)c1ccc(F)c(F)c1 |t:5| Show InChI InChI=1S/C24H22F2N2O3/c1-4-31-23(30)16-12-28(22(29)14-9-10-17(25)18(26)11-14)13-24(2,3)20-15-7-5-6-8-19(15)27-21(16)20/h5-12,27H,4,13H2,1-3H3	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	21	n/a	n/a	n/a	n/a	n/a	n/a
F. Hoffmann-La Roche Ltd Curated by ChEMBL					Assay Description Displacement of radioligand from human FXR by scintillation proximity assay				Bioorg Med Chem Lett 21: 1134-40 (2011) Article DOI: 10.1016/j.bmcl.2010.12.123 BindingDB Entry DOI: 10.7270/Q2MS3T1N
					More data for this Ligand-Target Pair
Bile acid receptor (Homo sapiens (Human))	BDBM50336387 ((S)-4-(2-(2-(4-chlorophenyl)-5,6-difluoro-1H-benzo...) Show SMILES OC(=O)c1ccc(NC(=O)[C@H](C2CCCCC2)n2c(nc3cc(F)c(F)cc23)-c2ccc(Cl)cc2)c(F)c1 |r| Show InChI InChI=1S/C28H23ClF3N3O3/c29-18-9-6-16(7-10-18)26-33-23-13-19(30)20(31)14-24(23)35(26)25(15-4-2-1-3-5-15)27(36)34-22-11-8-17(28(37)38)12-21(22)32/h6-15,25H,1-5H2,(H,34,36)(H,37,38)/t25-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Similars	MMDB PDB Article PubMed	n/a	n/a	37	n/a	n/a	n/a	n/a	n/a	n/a
F. Hoffmann-La Roche Ltd Curated by ChEMBL					Assay Description Displacement of radioligand from human FXR by scintillation proximity assay				Bioorg Med Chem Lett 21: 1134-40 (2011) Article DOI: 10.1016/j.bmcl.2010.12.123 BindingDB Entry DOI: 10.7270/Q2MS3T1N
					More data for this Ligand-Target Pair				3D Structure (crystal)
Bile acid receptor (Homo sapiens (Human))	BDBM50336392 ((S)-4-(2-(2-(4-chlorophenyl)-5-fluoro-1H-benzo[d]i...) Show SMILES OC(=O)c1ccc(NC(=O)[C@H](C2CCCCC2)n2c(nc3cc(F)ccc23)-c2ccc(Cl)cc2)c(F)c1 |r| Show InChI InChI=1S/C28H24ClF2N3O3/c29-19-9-6-17(7-10-19)26-32-23-15-20(30)11-13-24(23)34(26)25(16-4-2-1-3-5-16)27(35)33-22-12-8-18(28(36)37)14-21(22)31/h6-16,25H,1-5H2,(H,33,35)(H,36,37)/t25-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	40	n/a	n/a	n/a	n/a	n/a	n/a
F. Hoffmann-La Roche Ltd Curated by ChEMBL					Assay Description Displacement of radioligand from human FXR by scintillation proximity assay				Bioorg Med Chem Lett 21: 1134-40 (2011) Article DOI: 10.1016/j.bmcl.2010.12.123 BindingDB Entry DOI: 10.7270/Q2MS3T1N
					More data for this Ligand-Target Pair
Bile acid receptor (Homo sapiens (Human))	BDBM50336384 (CHEMBL1668239 | trans-(S)-2-(2-(4-chlorophenyl)-5,...) Show SMILES O[C@H]1CC[C@@H](CC1)NC(=O)[C@H](C1CCCCC1)n1c(nc2cc(F)c(F)cc12)-c1ccc(Cl)cc1 |r,wU:10.18,4.7,wD:1.0,(28.92,-17.2,;30.26,-16.44,;31.59,-17.22,;32.93,-16.47,;32.94,-14.93,;31.61,-14.15,;30.28,-14.9,;34.28,-14.17,;35.61,-14.95,;35.59,-16.49,;36.94,-14.19,;38.27,-14.97,;38.25,-16.51,;39.57,-17.29,;40.92,-16.53,;40.93,-14.99,;39.6,-14.2,;36.96,-12.65,;37.86,-11.39,;36.94,-10.14,;35.47,-10.63,;34.13,-9.86,;32.8,-10.63,;31.47,-9.86,;32.8,-12.18,;31.47,-12.95,;34.14,-12.95,;35.48,-12.18,;39.4,-11.37,;40.17,-12.7,;41.71,-12.7,;42.48,-11.36,;44.02,-11.35,;41.69,-10.02,;40.15,-10.04,)| Show InChI InChI=1S/C27H30ClF2N3O2/c28-18-8-6-17(7-9-18)26-32-23-14-21(29)22(30)15-24(23)33(26)25(16-4-2-1-3-5-16)27(35)31-19-10-12-20(34)13-11-19/h6-9,14-16,19-20,25,34H,1-5,10-13H2,(H,31,35)/t19-,20-,25-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	41	n/a	n/a	n/a	n/a	n/a	n/a
F. Hoffmann-La Roche Ltd Curated by ChEMBL					Assay Description Displacement of radioligand from human FXR by scintillation proximity assay				Bioorg Med Chem Lett 21: 1134-40 (2011) Article DOI: 10.1016/j.bmcl.2010.12.123 BindingDB Entry DOI: 10.7270/Q2MS3T1N
					More data for this Ligand-Target Pair
Bile acid receptor (Homo sapiens (Human))	BDBM50336386 ((S)-4-(2-(2-(4-chlorophenyl)-5,6-difluoro-1H-benzo...) Show SMILES OC(=O)c1ccc(NC(=O)[C@H](C2CCCCC2)n2c(nc3cc(F)c(F)cc23)-c2ccc(Cl)cc2)cc1 |r| Show InChI InChI=1S/C28H24ClF2N3O3/c29-19-10-6-17(7-11-19)26-33-23-14-21(30)22(31)15-24(23)34(26)25(16-4-2-1-3-5-16)27(35)32-20-12-8-18(9-13-20)28(36)37/h6-16,25H,1-5H2,(H,32,35)(H,36,37)/t25-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Similars	MMDB PDB Article PubMed	n/a	n/a	50	n/a	n/a	n/a	n/a	n/a	n/a
F. Hoffmann-La Roche Ltd Curated by ChEMBL					Assay Description Displacement of radioligand from human FXR by scintillation proximity assay				Bioorg Med Chem Lett 21: 1134-40 (2011) Article DOI: 10.1016/j.bmcl.2010.12.123 BindingDB Entry DOI: 10.7270/Q2MS3T1N
					More data for this Ligand-Target Pair				3D Structure (crystal)
Bile acid receptor (Homo sapiens (Human))	BDBM50336393 (CHEMBL1668247 | rac-3-(4-(2-(2-(4-chlorophenyl)-5,...) Show SMILES OC(=O)CCc1ccc(NC(=O)C(C2CCCCC2)n2c(nc3cc(F)c(F)cc23)-c2ccc(Cl)cc2)cc1 Show InChI InChI=1S/C30H28ClF2N3O3/c31-21-11-9-20(10-12-21)29-35-25-16-23(32)24(33)17-26(25)36(29)28(19-4-2-1-3-5-19)30(39)34-22-13-6-18(7-14-22)8-15-27(37)38/h6-7,9-14,16-17,19,28H,1-5,8,15H2,(H,34,39)(H,37,38)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	60	n/a	n/a	n/a	n/a	n/a	n/a
F. Hoffmann-La Roche Ltd Curated by ChEMBL					Assay Description Displacement of radioligand from human FXR by scintillation proximity assay				Bioorg Med Chem Lett 21: 1134-40 (2011) Article DOI: 10.1016/j.bmcl.2010.12.123 BindingDB Entry DOI: 10.7270/Q2MS3T1N
					More data for this Ligand-Target Pair
Bile acid receptor (Homo sapiens (Human))	BDBM50334233 (2-(2-(4-chlorophenyl)-1H-benzo[d]imidazol-1-yl)-N,...) Show SMILES Clc1ccc(cc1)-c1nc2ccccc2n1C(C1CCCCC1)C(=O)NC1CCCCC1 Show InChI InChI=1S/C27H32ClN3O/c28-21-17-15-20(16-18-21)26-30-23-13-7-8-14-24(23)31(26)25(19-9-3-1-4-10-19)27(32)29-22-11-5-2-6-12-22/h7-8,13-19,22,25H,1-6,9-12H2,(H,29,32)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	70	n/a	n/a	n/a	n/a	n/a	n/a
F Hoffmann-La Roche AG Curated by ChEMBL					Assay Description Displacement of radioligand from human FXR by scintillation proximity assay				Bioorg Med Chem Lett 21: 191-4 (2010) Article DOI: 10.1016/j.bmcl.2010.11.039 BindingDB Entry DOI: 10.7270/Q2XP757R
					More data for this Ligand-Target Pair				3D Structure (crystal)
Bile acid receptor (Homo sapiens (Human))	BDBM50336394 (CHEMBL1668253 | rac-2-(2-(2-(4-chlorophenyl)-5,6-d...) Show SMILES Cc1nc(NC(=O)C(C2CCCCC2)n2c(nc3cc(F)c(F)cc23)-c2ccc(Cl)cc2)sc1C(O)=O Show InChI InChI=1S/C26H23ClF2N4O3S/c1-13-22(25(35)36)37-26(30-13)32-24(34)21(14-5-3-2-4-6-14)33-20-12-18(29)17(28)11-19(20)31-23(33)15-7-9-16(27)10-8-15/h7-12,14,21H,2-6H2,1H3,(H,35,36)(H,30,32,34)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	90	n/a	n/a	n/a	n/a	n/a	n/a
F. Hoffmann-La Roche Ltd Curated by ChEMBL					Assay Description Displacement of radioligand from human FXR by scintillation proximity assay				Bioorg Med Chem Lett 21: 1134-40 (2011) Article DOI: 10.1016/j.bmcl.2010.12.123 BindingDB Entry DOI: 10.7270/Q2MS3T1N
					More data for this Ligand-Target Pair
Bile acid receptor (Homo sapiens (Human))	BDBM21724 (3-[(E)-2-(2-chloro-4-{[3-(2,6-dichlorophenyl)-5-(1...) Show SMILES CC(C)c1onc(c1COc1ccc(\C=C\c2cccc(c2)C(O)=O)c(Cl)c1)-c1c(Cl)cccc1Cl |(-5,9.13,;-4.28,7.76,;-2.74,7.7,;-5.11,6.46,;-6.65,6.36,;-7.03,4.87,;-5.73,4.05,;-4.54,5.03,;-3.21,4.26,;-1.87,5.03,;-.54,4.26,;.79,5.03,;2.13,4.26,;2.13,2.72,;3.46,1.95,;4.79,2.72,;6.13,1.95,;6.13,.41,;7.46,-.36,;8.79,.41,;8.79,1.95,;7.46,2.72,;10.13,2.72,;11.46,1.95,;10.13,4.26,;.79,1.95,;.79,.41,;-.54,2.72,;-5.63,2.51,;-4.28,1.78,;-2.97,2.59,;-4.23,.24,;-5.54,-.57,;-6.9,.16,;-6.94,1.7,;-8.3,2.43,)| Show InChI InChI=1S/C28H22Cl3NO4/c1-16(2)27-21(26(32-36-27)25-22(29)7-4-8-23(25)30)15-35-20-12-11-18(24(31)14-20)10-9-17-5-3-6-19(13-17)28(33)34/h3-14,16H,15H2,1-2H3,(H,33,34)/b10-9+	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	MMDB PDB Article PubMed	n/a	n/a	112	n/a	n/a	n/a	n/a	n/a	n/a
F. Hoffmann-La Roche Ltd Curated by ChEMBL					Assay Description Displacement of radioligand from human FXR by scintillation proximity assay				Bioorg Med Chem Lett 21: 1134-40 (2011) Article DOI: 10.1016/j.bmcl.2010.12.123 BindingDB Entry DOI: 10.7270/Q2MS3T1N
					More data for this Ligand-Target Pair				3D Structure (crystal)

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