Compile Data Set for Download or QSAR

Found 424 hits with Last Name = 'steward' and Initial = 'l'   

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))	BDBM50318924 (2-(3,5-bis(trifluoromethyl)phenyl)-N-(4-(2-chlorop...) Show SMILES CN(C(=O)C(C)(C)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cnc(cc1-c1ccccc1Cl)N1C[C@@H](O)C[C@H]1CO |r| Show InChI InChI=1S/C29H28ClF6N3O3/c1-27(2,16-8-17(28(31,32)33)10-18(9-16)29(34,35)36)26(42)38(3)24-13-37-25(39-14-20(41)11-19(39)15-40)12-22(24)21-6-4-5-7-23(21)30/h4-10,12-13,19-20,40-41H,11,14-15H2,1-3H3/t19-,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	0.510	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
F. Hoffmann-La Roche Ltd Curated by ChEMBL					Assay Description Displacement of [3H]substance P from human NK1 receptor expressed in CHO cells				Bioorg Med Chem Lett 20: 3405-8 (2010) Article DOI: 10.1016/j.bmcl.2010.04.008 BindingDB Entry DOI: 10.7270/Q2S75GHK
					More data for this Ligand-Target Pair
Substance-P receptor (Homo sapiens (Human))	BDBM50318925 (2-(3,5-bis(trifluoromethyl)phenyl)-N-(4-(2-chlorop...) Show SMILES CN(C(=O)C(C)(C)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cnc(cc1-c1ccccc1Cl)N1C[C@H](O)C[C@H]1CO |r| Show InChI InChI=1S/C29H28ClF6N3O3/c1-27(2,16-8-17(28(31,32)33)10-18(9-16)29(34,35)36)26(42)38(3)24-13-37-25(39-14-20(41)11-19(39)15-40)12-22(24)21-6-4-5-7-23(21)30/h4-10,12-13,19-20,40-41H,11,14-15H2,1-3H3/t19-,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	0.610	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
F. Hoffmann-La Roche Ltd Curated by ChEMBL					Assay Description Displacement of [3H]substance P from human NK1 receptor expressed in CHO cells				Bioorg Med Chem Lett 20: 3405-8 (2010) Article DOI: 10.1016/j.bmcl.2010.04.008 BindingDB Entry DOI: 10.7270/Q2S75GHK
					More data for this Ligand-Target Pair
Neuromedin-K receptor (Homo sapiens (Human))	BDBM50318922 (2-(3,5-bis(trifluoromethyl)phenyl)-N-(4-(2-chlorop...) Show SMILES CN(C(=O)C(C)(C)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cnc(cc1-c1ccccc1Cl)N1CCC[C@H]1CO |r| Show InChI InChI=1S/C29H28ClF6N3O2/c1-27(2,17-11-18(28(31,32)33)13-19(12-17)29(34,35)36)26(41)38(3)24-15-37-25(39-10-6-7-20(39)16-40)14-22(24)21-8-4-5-9-23(21)30/h4-5,8-9,11-15,20,40H,6-7,10,16H2,1-3H3/t20-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.740	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
F. Hoffmann-La Roche Ltd Curated by ChEMBL					Assay Description Displacement of [3H]SR142801 from human NK3 receptor expressed in HEK-293-EBNA cells				Bioorg Med Chem Lett 20: 3405-8 (2010) Article DOI: 10.1016/j.bmcl.2010.04.008 BindingDB Entry DOI: 10.7270/Q2S75GHK
					More data for this Ligand-Target Pair
Substance-P receptor (Homo sapiens (Human))	BDBM50318930 (2-(3,5-bis(trifluoromethyl)phenyl)-N-(4-(2-chlorop...) Show SMILES CN(CCO)c1cc(c(cn1)N(C)C(=O)C(C)(C)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)-c1ccccc1Cl Show InChI InChI=1S/C27H26ClF6N3O2/c1-25(2,16-11-17(26(29,30)31)13-18(12-16)27(32,33)34)24(39)37(4)22-15-35-23(36(3)9-10-38)14-20(22)19-7-5-6-8-21(19)28/h5-8,11-15,38H,9-10H2,1-4H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.780	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
F. Hoffmann-La Roche Ltd Curated by ChEMBL					Assay Description Displacement of [3H]substance P from human NK1 receptor expressed in CHO cells				Bioorg Med Chem Lett 20: 3405-8 (2010) Article DOI: 10.1016/j.bmcl.2010.04.008 BindingDB Entry DOI: 10.7270/Q2S75GHK
					More data for this Ligand-Target Pair
Substance-P receptor (Homo sapiens (Human))	BDBM50318919 (2-(3,5-bis(trifluoromethyl)phenyl)-N-(4-(2-chlorop...) Show SMILES CN(C(=O)C(C)(C)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cnc(cc1-c1ccccc1Cl)N1CC[C@H](O)C1 |r| Show InChI InChI=1S/C28H26ClF6N3O2/c1-26(2,16-10-17(27(30,31)32)12-18(11-16)28(33,34)35)25(40)37(3)23-14-36-24(38-9-8-19(39)15-38)13-21(23)20-6-4-5-7-22(20)29/h4-7,10-14,19,39H,8-9,15H2,1-3H3/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	0.860	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
F. Hoffmann-La Roche Ltd Curated by ChEMBL					Assay Description Displacement of [3H]substance P from human NK1 receptor expressed in CHO cells				Bioorg Med Chem Lett 20: 3405-8 (2010) Article DOI: 10.1016/j.bmcl.2010.04.008 BindingDB Entry DOI: 10.7270/Q2S75GHK
					More data for this Ligand-Target Pair
Substance-P receptor (Homo sapiens (Human))	BDBM50318926 (2-(3,5-bis(trifluoromethyl)phenyl)-N-(4-(2-chlorop...) Show SMILES COC[C@@H]1C[C@H](CN1c1cc(c(cn1)N(C)C(=O)C(C)(C)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)-c1ccccc1Cl)OC |r| Show InChI InChI=1S/C31H32ClF6N3O3/c1-29(2,18-10-19(30(33,34)35)12-20(11-18)31(36,37)38)28(42)40(3)26-15-39-27(14-24(26)23-8-6-7-9-25(23)32)41-16-22(44-5)13-21(41)17-43-4/h6-12,14-15,21-22H,13,16-17H2,1-5H3/t21-,22+/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.910	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
F. Hoffmann-La Roche Ltd Curated by ChEMBL					Assay Description Displacement of [3H]substance P from human NK1 receptor expressed in CHO cells				Bioorg Med Chem Lett 20: 3405-8 (2010) Article DOI: 10.1016/j.bmcl.2010.04.008 BindingDB Entry DOI: 10.7270/Q2S75GHK
					More data for this Ligand-Target Pair
Neuromedin-K receptor (Homo sapiens (Human))	BDBM50318915 (CHEMBL1082737 | N-(6-(bis(2-hydroxyethyl)amino)-4-...) Show SMILES CN(C(=O)C(C)(C)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cnc(cc1-c1ccccc1Cl)N(CCO)CCO Show InChI InChI=1S/C28H28ClF6N3O3/c1-26(2,17-12-18(27(30,31)32)14-19(13-17)28(33,34)35)25(41)37(3)23-16-36-24(38(8-10-39)9-11-40)15-21(23)20-6-4-5-7-22(20)29/h4-7,12-16,39-40H,8-11H2,1-3H3	PDB Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.910	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
F. Hoffmann-La Roche Ltd Curated by ChEMBL					Assay Description Displacement of [3H]SR142801 from human NK3 receptor expressed in HEK-293-EBNA cells				Bioorg Med Chem Lett 20: 3405-8 (2010) Article DOI: 10.1016/j.bmcl.2010.04.008 BindingDB Entry DOI: 10.7270/Q2S75GHK
					More data for this Ligand-Target Pair
Neuromedin-K receptor (Homo sapiens (Human))	BDBM50318927 (2-(3,5-bis(trifluoromethyl)phenyl)-N-(4-(2-chlorop...) Show SMILES CN(C(=O)C(C)(C)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cnc(cc1-c1ccccc1Cl)N1CC[C@H](O)[C@H]1CO |r| Show InChI InChI=1S/C29H28ClF6N3O3/c1-27(2,16-10-17(28(31,32)33)12-18(11-16)29(34,35)36)26(42)38(3)22-14-37-25(39-9-8-24(41)23(39)15-40)13-20(22)19-6-4-5-7-21(19)30/h4-7,10-14,23-24,40-41H,8-9,15H2,1-3H3/t23-,24+/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.910	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
F. Hoffmann-La Roche Ltd Curated by ChEMBL					Assay Description Displacement of [3H]SR142801 from human NK3 receptor expressed in HEK-293-EBNA cells				Bioorg Med Chem Lett 20: 3405-8 (2010) Article DOI: 10.1016/j.bmcl.2010.04.008 BindingDB Entry DOI: 10.7270/Q2S75GHK
					More data for this Ligand-Target Pair
Neuromedin-K receptor (Homo sapiens (Human))	BDBM50318916 (2-(3,5-bis(trifluoromethyl)phenyl)-N-(4-(2-chlorop...) Show SMILES CN(C(=O)C(C)(C)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cnc(cc1-c1ccccc1Cl)N(CCO)CCCO Show InChI InChI=1S/C29H30ClF6N3O3/c1-27(2,18-13-19(28(31,32)33)15-20(14-18)29(34,35)36)26(42)38(3)24-17-37-25(39(10-12-41)9-6-11-40)16-22(24)21-7-4-5-8-23(21)30/h4-5,7-8,13-17,40-41H,6,9-12H2,1-3H3	PDB Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.950	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
F. Hoffmann-La Roche Ltd Curated by ChEMBL					Assay Description Displacement of [3H]SR142801 from human NK3 receptor expressed in HEK-293-EBNA cells				Bioorg Med Chem Lett 20: 3405-8 (2010) Article DOI: 10.1016/j.bmcl.2010.04.008 BindingDB Entry DOI: 10.7270/Q2S75GHK
					More data for this Ligand-Target Pair
Substance-P receptor (Homo sapiens (Human))	BDBM50318922 (2-(3,5-bis(trifluoromethyl)phenyl)-N-(4-(2-chlorop...) Show SMILES CN(C(=O)C(C)(C)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cnc(cc1-c1ccccc1Cl)N1CCC[C@H]1CO |r| Show InChI InChI=1S/C29H28ClF6N3O2/c1-27(2,17-11-18(28(31,32)33)13-19(12-17)29(34,35)36)26(41)38(3)24-15-37-25(39-10-6-7-20(39)16-40)14-22(24)21-8-4-5-9-23(21)30/h4-5,8-9,11-15,20,40H,6-7,10,16H2,1-3H3/t20-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	1	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
F. Hoffmann-La Roche Ltd Curated by ChEMBL					Assay Description Displacement of [3H]substance P from human NK1 receptor expressed in CHO cells				Bioorg Med Chem Lett 20: 3405-8 (2010) Article DOI: 10.1016/j.bmcl.2010.04.008 BindingDB Entry DOI: 10.7270/Q2S75GHK
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 7 (Homo sapiens (Human))	BDBM50371462 (CHEMBL258075) Show SMILES CC(C)Oc1cccc2C(C)NC(N)=Nc12 |c:13| Show InChI InChI=1S/C12H17N3O/c1-7(2)16-10-6-4-5-9-8(3)14-12(13)15-11(9)10/h4-8H,1-3H3,(H3,13,14,15)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	1	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
F. Hoffmann-La Roche Ltd Curated by ChEMBL					Assay Description Displacement of [3H]LSD from human recombinant 5HT7 receptor expressed in HEK293-EBNA cells				Bioorg Med Chem Lett 18: 256-61 (2008) Article DOI: 10.1016/j.bmcl.2007.10.080 BindingDB Entry DOI: 10.7270/Q2KD1ZQD
					More data for this Ligand-Target Pair
Substance-P receptor (Homo sapiens (Human))	BDBM50318928 (2-(3,5-bis(trifluoromethyl)phenyl)-N-(4-(2-chlorop...) Show SMILES CN(C(=O)C(C)(C)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cnc(NCCO)cc1-c1ccccc1Cl Show InChI InChI=1S/C26H24ClF6N3O2/c1-24(2,15-10-16(25(28,29)30)12-17(11-15)26(31,32)33)23(38)36(3)21-14-35-22(34-8-9-37)13-19(21)18-6-4-5-7-20(18)27/h4-7,10-14,37H,8-9H2,1-3H3,(H,34,35)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	1.12	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
F. Hoffmann-La Roche Ltd Curated by ChEMBL					Assay Description Displacement of [3H]substance P from human NK1 receptor expressed in CHO cells				Bioorg Med Chem Lett 20: 3405-8 (2010) Article DOI: 10.1016/j.bmcl.2010.04.008 BindingDB Entry DOI: 10.7270/Q2S75GHK
					More data for this Ligand-Target Pair
Neuromedin-K receptor (Homo sapiens (Human))	BDBM50318925 (2-(3,5-bis(trifluoromethyl)phenyl)-N-(4-(2-chlorop...) Show SMILES CN(C(=O)C(C)(C)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cnc(cc1-c1ccccc1Cl)N1C[C@H](O)C[C@H]1CO |r| Show InChI InChI=1S/C29H28ClF6N3O3/c1-27(2,16-8-17(28(31,32)33)10-18(9-16)29(34,35)36)26(42)38(3)24-13-37-25(39-14-20(41)11-19(39)15-40)12-22(24)21-6-4-5-7-23(21)30/h4-10,12-13,19-20,40-41H,11,14-15H2,1-3H3/t19-,20+/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	1.12	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
F. Hoffmann-La Roche Ltd Curated by ChEMBL					Assay Description Displacement of [3H]SR142801 from human NK3 receptor expressed in HEK-293-EBNA cells				Bioorg Med Chem Lett 20: 3405-8 (2010) Article DOI: 10.1016/j.bmcl.2010.04.008 BindingDB Entry DOI: 10.7270/Q2S75GHK
					More data for this Ligand-Target Pair
Substance-P receptor (Homo sapiens (Human))	BDBM50318915 (CHEMBL1082737 | N-(6-(bis(2-hydroxyethyl)amino)-4-...) Show SMILES CN(C(=O)C(C)(C)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cnc(cc1-c1ccccc1Cl)N(CCO)CCO Show InChI InChI=1S/C28H28ClF6N3O3/c1-26(2,17-12-18(27(30,31)32)14-19(13-17)28(33,34)35)25(41)37(3)23-16-36-24(38(8-10-39)9-11-40)15-21(23)20-6-4-5-7-22(20)29/h4-7,12-16,39-40H,8-11H2,1-3H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	1.15	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
F. Hoffmann-La Roche Ltd Curated by ChEMBL					Assay Description Displacement of [3H]substance P from human NK1 receptor expressed in CHO cells				Bioorg Med Chem Lett 20: 3405-8 (2010) Article DOI: 10.1016/j.bmcl.2010.04.008 BindingDB Entry DOI: 10.7270/Q2S75GHK
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 5A (RAT)	BDBM50371998 (CHEMBL404372) Show SMILES C[C@@H]1NC(N)=Nc2cccc(Cl)c12 |c:4| Show InChI InChI=1S/C9H10ClN3/c1-5-8-6(10)3-2-4-7(8)13-9(11)12-5/h2-5H,1H3,(H3,11,12,13)/t5-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	1.30	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
F. Hoffmann-La Roche Ltd Curated by ChEMBL					Assay Description Binding affinity to rat 5HT5A receptor				Bioorg Med Chem Lett 18: 262-6 (2008) Article DOI: 10.1016/j.bmcl.2007.10.078 BindingDB Entry DOI: 10.7270/Q2FJ2HNN
					More data for this Ligand-Target Pair
Substance-P receptor (Homo sapiens (Human))	BDBM50318916 (2-(3,5-bis(trifluoromethyl)phenyl)-N-(4-(2-chlorop...) Show SMILES CN(C(=O)C(C)(C)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cnc(cc1-c1ccccc1Cl)N(CCO)CCCO Show InChI InChI=1S/C29H30ClF6N3O3/c1-27(2,18-13-19(28(31,32)33)15-20(14-18)29(34,35)36)26(42)38(3)24-17-37-25(39(10-12-41)9-6-11-40)16-22(24)21-7-4-5-8-23(21)30/h4-5,7-8,13-17,40-41H,6,9-12H2,1-3H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	1.38	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
F. Hoffmann-La Roche Ltd Curated by ChEMBL					Assay Description Displacement of [3H]substance P from human NK1 receptor expressed in CHO cells				Bioorg Med Chem Lett 20: 3405-8 (2010) Article DOI: 10.1016/j.bmcl.2010.04.008 BindingDB Entry DOI: 10.7270/Q2S75GHK
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 2A (Homo sapiens (Human))	BDBM180718 (US8829029, 18) Show SMILES OC1(CC1)C(=O)N[C@H]1CC[C@H](CCN2CCC(CC2)c2noc3cc(F)ccc23)CC1 |r,wU:7.7,wD:10.11,(7.88,5.3,;6.39,4.9,;5.99,3.41,;7.48,3.81,;5.99,6.39,;7.08,7.48,;4.5,6.79,;3.41,5.7,;3.81,4.21,;2.72,3.12,;1.23,3.52,;.15,2.43,;-1.34,2.83,;-2.43,1.74,;-2.03,.25,;-3.12,-.84,;-4.61,-.44,;-5.01,1.05,;-3.92,2.14,;-5.7,-1.53,;-7.18,-1.13,;-7.88,-3.7,;-6.39,-4.1,;-5.99,-5.59,;-4.5,-5.99,;-4.1,-7.48,;-3.41,-4.9,;-3.81,-3.41,;-5.3,-3.01,;.84,5.01,;1.93,6.1,)| Show InChI InChI=1S/C24H32FN3O3/c25-18-3-6-20-21(15-18)31-27-22(20)17-8-13-28(14-9-17)12-7-16-1-4-19(5-2-16)26-23(29)24(30)10-11-24/h3,6,15-17,19,30H,1-2,4-5,7-14H2,(H,26,29)/t16-,19-	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	1.44	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Hoffmann-La Roche Inc. US Patent					Assay Description Aliquots of membrane preparations were thawed at RT, resuspended in assay buffer (D2, D3: 50 mM Tris-HCl, 120 mM NaCl, 5 mM MgCl2, 1 mM EDTA, 5 mM KC...				US Patent US8829029 (2014) BindingDB Entry DOI: 10.7270/Q22B8WSS
					More data for this Ligand-Target Pair
Neuromedin-K receptor (Homo sapiens (Human))	BDBM50318924 (2-(3,5-bis(trifluoromethyl)phenyl)-N-(4-(2-chlorop...) Show SMILES CN(C(=O)C(C)(C)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cnc(cc1-c1ccccc1Cl)N1C[C@@H](O)C[C@H]1CO |r| Show InChI InChI=1S/C29H28ClF6N3O3/c1-27(2,16-8-17(28(31,32)33)10-18(9-16)29(34,35)36)26(42)38(3)24-13-37-25(39-14-20(41)11-19(39)15-40)12-22(24)21-6-4-5-7-23(21)30/h4-10,12-13,19-20,40-41H,11,14-15H2,1-3H3/t19-,20-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	1.48	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
F. Hoffmann-La Roche Ltd Curated by ChEMBL					Assay Description Displacement of [3H]SR142801 from human NK3 receptor expressed in HEK-293-EBNA cells				Bioorg Med Chem Lett 20: 3405-8 (2010) Article DOI: 10.1016/j.bmcl.2010.04.008 BindingDB Entry DOI: 10.7270/Q2S75GHK
					More data for this Ligand-Target Pair
Substance-P receptor (Homo sapiens (Human))	BDBM50318923 (2-(3,5-bis(trifluoromethyl)phenyl)-N-(4-(2-chlorop...) Show SMILES CN(C(=O)C(C)(C)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cnc(cc1-c1ccccc1Cl)N1CCC[C@@H]1CO |r| Show InChI InChI=1S/C29H28ClF6N3O2/c1-27(2,17-11-18(28(31,32)33)13-19(12-17)29(34,35)36)26(41)38(3)24-15-37-25(39-10-6-7-20(39)16-40)14-22(24)21-8-4-5-9-23(21)30/h4-5,8-9,11-15,20,40H,6-7,10,16H2,1-3H3/t20-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	1.58	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
F. Hoffmann-La Roche Ltd Curated by ChEMBL					Assay Description Displacement of [3H]substance P from human NK1 receptor expressed in CHO cells				Bioorg Med Chem Lett 20: 3405-8 (2010) Article DOI: 10.1016/j.bmcl.2010.04.008 BindingDB Entry DOI: 10.7270/Q2S75GHK
					More data for this Ligand-Target Pair
Substance-P receptor (Homo sapiens (Human))	BDBM50318927 (2-(3,5-bis(trifluoromethyl)phenyl)-N-(4-(2-chlorop...) Show SMILES CN(C(=O)C(C)(C)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cnc(cc1-c1ccccc1Cl)N1CC[C@H](O)[C@H]1CO |r| Show InChI InChI=1S/C29H28ClF6N3O3/c1-27(2,16-10-17(28(31,32)33)12-18(11-16)29(34,35)36)26(42)38(3)22-14-37-25(39-9-8-24(41)23(39)15-40)13-20(22)19-6-4-5-7-21(19)30/h4-7,10-14,23-24,40-41H,8-9,15H2,1-3H3/t23-,24+/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	1.58	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
F. Hoffmann-La Roche Ltd Curated by ChEMBL					Assay Description Displacement of [3H]substance P from human NK1 receptor expressed in CHO cells				Bioorg Med Chem Lett 20: 3405-8 (2010) Article DOI: 10.1016/j.bmcl.2010.04.008 BindingDB Entry DOI: 10.7270/Q2S75GHK
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 5A (Homo sapiens (Human))	BDBM50371998 (CHEMBL404372) Show SMILES C[C@@H]1NC(N)=Nc2cccc(Cl)c12 |c:4| Show InChI InChI=1S/C9H10ClN3/c1-5-8-6(10)3-2-4-7(8)13-9(11)12-5/h2-5H,1H3,(H3,11,12,13)/t5-/m0/s1	PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	1.60	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
F. Hoffmann-La Roche Ltd Curated by ChEMBL					Assay Description Binding affinity to human 5HT5A receptor				Bioorg Med Chem Lett 18: 262-6 (2008) Article DOI: 10.1016/j.bmcl.2007.10.078 BindingDB Entry DOI: 10.7270/Q2FJ2HNN
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 2A (Homo sapiens (Human))	BDBM180713 (US8829029, 13) Show SMILES COc1cc(ccn1)C(=O)N[C@H]1CC[C@H](CCN2CCC(CC2)c2noc3cc(F)ccc23)CC1 |r,wU:11.11,wD:14.15,(9.02,1.13,;8.62,2.62,;7.13,3.01,;6.73,4.5,;5.25,4.9,;4.16,3.81,;4.56,2.32,;6.04,1.93,;4.85,6.39,;5.94,7.48,;3.36,6.79,;2.27,5.7,;2.67,4.21,;1.58,3.12,;.09,3.52,;-1,2.43,;-2.48,2.83,;-3.57,1.74,;-3.17,.25,;-4.26,-.84,;-5.75,-.44,;-6.15,1.05,;-5.06,2.14,;-6.84,-1.53,;-8.33,-1.13,;-9.02,-3.7,;-7.53,-4.1,;-7.13,-5.59,;-5.64,-5.99,;-5.25,-7.48,;-4.56,-4.9,;-4.95,-3.41,;-6.44,-3.01,;-.31,5.01,;.78,6.1,)| Show InChI InChI=1S/C27H33FN4O3/c1-34-25-16-20(8-12-29-25)27(33)30-22-5-2-18(3-6-22)9-13-32-14-10-19(11-15-32)26-23-7-4-21(28)17-24(23)35-31-26/h4,7-8,12,16-19,22H,2-3,5-6,9-11,13-15H2,1H3,(H,30,33)/t18-,22-	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	1.62	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Hoffmann-La Roche Inc. US Patent					Assay Description Aliquots of membrane preparations were thawed at RT, resuspended in assay buffer (D2, D3: 50 mM Tris-HCl, 120 mM NaCl, 5 mM MgCl2, 1 mM EDTA, 5 mM KC...				US Patent US8829029 (2014) BindingDB Entry DOI: 10.7270/Q22B8WSS
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 2A (Homo sapiens (Human))	BDBM180752 (US8829029, 47) Show SMILES CCS(=O)(=O)N[C@H]1CC[C@H](CCN2CCC(CC2)c2noc3cc(F)ccc23)CC1 |r,wU:6.5,wD:9.9,(8.67,2.41,;8.67,3.95,;7.34,4.72,;8.11,6.06,;6.57,3.39,;6,5.49,;4.67,4.72,;4.67,3.18,;3.33,2.41,;2,3.18,;.67,2.41,;-.67,3.18,;-2,2.41,;-2,.87,;-3.33,.1,;-4.67,.87,;-4.67,2.41,;-3.33,3.18,;-6,.1,;-7.34,.87,;-8.67,-1.44,;-7.34,-2.21,;-7.34,-3.75,;-6,-4.52,;-6,-6.06,;-4.67,-3.75,;-4.67,-2.21,;-6,-1.44,;2,4.72,;3.33,5.49,)| Show InChI InChI=1S/C22H32FN3O3S/c1-2-30(27,28)25-19-6-3-16(4-7-19)9-12-26-13-10-17(11-14-26)22-20-8-5-18(23)15-21(20)29-24-22/h5,8,15-17,19,25H,2-4,6-7,9-14H2,1H3/t16-,19-	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	1.66	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Hoffmann-La Roche Inc. US Patent					Assay Description Aliquots of membrane preparations were thawed at RT, resuspended in assay buffer (D2, D3: 50 mM Tris-HCl, 120 mM NaCl, 5 mM MgCl2, 1 mM EDTA, 5 mM KC...				US Patent US8829029 (2014) BindingDB Entry DOI: 10.7270/Q22B8WSS
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 2A (Homo sapiens (Human))	BDBM180723 (US8829029, 23) Show SMILES Fc1ccc2c(noc2c1)C1CCN(CC[C@H]2CC[C@@H](CC2)NC(=O)c2ccc3OCOc3c2)CC1 |r,wU:19.24,wD:16.17,(-4.99,-7.48,;-5.39,-5.99,;-4.3,-4.9,;-4.7,-3.41,;-6.18,-3.01,;-6.58,-1.53,;-8.07,-1.13,;-8.76,-3.7,;-7.27,-4.1,;-6.87,-5.59,;-5.49,-.44,;-4.01,-.84,;-2.92,.25,;-3.32,1.74,;-2.23,2.83,;-.74,2.43,;.35,3.52,;1.84,3.12,;2.93,4.21,;2.53,5.7,;1.04,6.1,;-.05,5.01,;3.62,6.79,;5.1,6.39,;6.19,7.48,;5.5,4.9,;4.41,3.81,;4.81,2.32,;6.3,1.93,;7,.55,;8.52,.79,;8.76,2.32,;7.39,3.01,;6.99,4.5,;-4.8,2.14,;-5.89,1.05,)| Show InChI InChI=1S/C28H32FN3O4/c29-21-4-7-23-25(16-21)36-31-27(23)19-10-13-32(14-11-19)12-9-18-1-5-22(6-2-18)30-28(33)20-3-8-24-26(15-20)35-17-34-24/h3-4,7-8,15-16,18-19,22H,1-2,5-6,9-14,17H2,(H,30,33)/t18-,22-	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	1.71	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Hoffmann-La Roche Inc. US Patent					Assay Description Aliquots of membrane preparations were thawed at RT, resuspended in assay buffer (D2, D3: 50 mM Tris-HCl, 120 mM NaCl, 5 mM MgCl2, 1 mM EDTA, 5 mM KC...				US Patent US8829029 (2014) BindingDB Entry DOI: 10.7270/Q22B8WSS
					More data for this Ligand-Target Pair
Substance-P receptor (Homo sapiens (Human))	BDBM50318917 (2-(3,5-bis(trifluoromethyl)phenyl)-N-(4-(2-chlorop...) Show SMILES CN(C(=O)C(C)(C)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cnc(cc1-c1ccccc1Cl)N1CCCC(O)C1 Show InChI InChI=1S/C29H28ClF6N3O2/c1-27(2,17-11-18(28(31,32)33)13-19(12-17)29(34,35)36)26(41)38(3)24-15-37-25(39-10-6-7-20(40)16-39)14-22(24)21-8-4-5-9-23(21)30/h4-5,8-9,11-15,20,40H,6-7,10,16H2,1-3H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	1.72	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
F. Hoffmann-La Roche Ltd Curated by ChEMBL					Assay Description Displacement of [3H]substance P from human NK1 receptor expressed in CHO cells				Bioorg Med Chem Lett 20: 3405-8 (2010) Article DOI: 10.1016/j.bmcl.2010.04.008 BindingDB Entry DOI: 10.7270/Q2S75GHK
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 2A (Homo sapiens (Human))	BDBM180709 (US8829029, 9) Show SMILES CC(C)(C)Oc1ccc(cc1)C(=O)N[C@H]1CC[C@H](CCN2CCC(CC2)c2noc3cc(F)ccc23)CC1 |r,wU:14.14,wD:17.18,(5.64,-1.05,;7.18,-1.05,;6.1,-2.14,;8.67,-1.45,;6.79,.44,;6.39,1.93,;4.9,2.32,;4.5,3.81,;5.59,4.9,;7.08,4.5,;7.48,3.01,;5.19,6.39,;6.28,7.48,;3.7,6.79,;2.62,5.7,;3.01,4.21,;1.93,3.12,;.44,3.52,;-.65,2.43,;-2.14,2.83,;-3.23,1.74,;-2.83,.25,;-3.92,-.84,;-5.41,-.44,;-5.8,1.05,;-4.72,2.14,;-6.49,-1.53,;-7.98,-1.13,;-8.67,-3.7,;-7.18,-4.1,;-6.79,-5.59,;-5.3,-5.99,;-4.9,-7.48,;-4.21,-4.9,;-4.61,-3.41,;-6.1,-3.01,;.04,5.01,;1.13,6.1,)| Show InChI InChI=1S/C31H40FN3O3/c1-31(2,3)37-26-11-6-23(7-12-26)30(36)33-25-9-4-21(5-10-25)14-17-35-18-15-22(16-19-35)29-27-13-8-24(32)20-28(27)38-34-29/h6-8,11-13,20-22,25H,4-5,9-10,14-19H2,1-3H3,(H,33,36)/t21-,25-	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	1.72	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Hoffmann-La Roche Inc. US Patent					Assay Description Aliquots of membrane preparations were thawed at RT, resuspended in assay buffer (D2, D3: 50 mM Tris-HCl, 120 mM NaCl, 5 mM MgCl2, 1 mM EDTA, 5 mM KC...				US Patent US8829029 (2014) BindingDB Entry DOI: 10.7270/Q22B8WSS
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 2A (Homo sapiens (Human))	BDBM180698 (US8829029, 2) Show SMILES Fc1ccc2c(noc2c1)C1CCN(CC[C@H]2CC[C@@H](CC2)NC(=O)C2CCOCC2)CC1 |r,wU:19.24,wD:16.17,(-6,-5.78,;-6,-4.24,;-4.67,-3.47,;-4.67,-1.93,;-6,-1.16,;-6,.38,;-7.34,1.15,;-8.67,-1.16,;-7.34,-1.93,;-7.34,-3.47,;-4.67,1.15,;-3.33,.38,;-2,1.15,;-2,2.69,;-.67,3.46,;.67,2.69,;2,3.46,;3.33,2.69,;4.67,3.46,;4.67,5,;3.33,5.78,;2,5,;6,5.77,;7.34,5,;8.67,5.77,;7.34,3.46,;6,2.69,;6,1.15,;7.34,.38,;8.67,1.15,;8.67,2.69,;-3.33,3.46,;-4.67,2.69,)| Show InChI InChI=1S/C26H36FN3O3/c27-21-3-6-23-24(17-21)33-29-25(23)19-8-13-30(14-9-19)12-7-18-1-4-22(5-2-18)28-26(31)20-10-15-32-16-11-20/h3,6,17-20,22H,1-2,4-5,7-16H2,(H,28,31)/t18-,22-	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	1.74	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Hoffmann-La Roche Inc. US Patent					Assay Description Aliquots of membrane preparations were thawed at RT, resuspended in assay buffer (D2, D3: 50 mM Tris-HCl, 120 mM NaCl, 5 mM MgCl2, 1 mM EDTA, 5 mM KC...				US Patent US8829029 (2014) BindingDB Entry DOI: 10.7270/Q22B8WSS
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 5A (Homo sapiens (Human))	BDBM50371981 (CHEMBL256694) Show SMILES C[C@@H]1NC(NCC(F)F)=Nc2ccc(Cl)c(Cl)c12 |c:8| Show InChI InChI=1S/C11H11Cl2F2N3/c1-5-9-7(3-2-6(12)10(9)13)18-11(17-5)16-4-8(14)15/h2-3,5,8H,4H2,1H3,(H2,16,17,18)/t5-/m0/s1	PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	1.80	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
F. Hoffmann-La Roche Ltd Curated by ChEMBL					Assay Description Binding affinity to human 5HT5A receptor				Bioorg Med Chem Lett 18: 262-6 (2008) Article DOI: 10.1016/j.bmcl.2007.10.078 BindingDB Entry DOI: 10.7270/Q2FJ2HNN
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 2A (Homo sapiens (Human))	BDBM180699 (US8829029, 3) Show SMILES COCCC(=O)N[C@H]1CC[C@H](CCN2CCC(CC2)c2noc3cc(F)ccc23)CC1 |r,wU:7.6,wD:10.10,(9.34,.38,;8,1.15,;8,2.69,;6.67,3.46,;6.67,5,;8,5.77,;5.33,5.77,;4,5,;4,3.46,;2.67,2.69,;1.33,3.46,;,2.69,;-1.33,3.46,;-2.67,2.69,;-2.67,1.15,;-4,.38,;-5.33,1.15,;-5.33,2.69,;-4,3.46,;-6.67,.38,;-8,1.15,;-9.34,-1.16,;-8,-1.93,;-8,-3.47,;-6.67,-4.24,;-6.67,-5.78,;-5.33,-3.47,;-5.33,-1.93,;-6.67,-1.16,;1.33,5,;2.67,5.78,)| Show InChI InChI=1S/C24H34FN3O3/c1-30-15-11-23(29)26-20-5-2-17(3-6-20)8-12-28-13-9-18(10-14-28)24-21-7-4-19(25)16-22(21)31-27-24/h4,7,16-18,20H,2-3,5-6,8-15H2,1H3,(H,26,29)/t17-,20-	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	1.81	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Hoffmann-La Roche Inc. US Patent					Assay Description Aliquots of membrane preparations were thawed at RT, resuspended in assay buffer (D2, D3: 50 mM Tris-HCl, 120 mM NaCl, 5 mM MgCl2, 1 mM EDTA, 5 mM KC...				US Patent US8829029 (2014) BindingDB Entry DOI: 10.7270/Q22B8WSS
					More data for this Ligand-Target Pair
D(3) dopamine receptor (Homo sapiens (Human))	BDBM180755 (US8829029, 50) Show SMILES Fc1ccc2c(noc2c1)C1CCN(CC[C@H]2CC[C@@H](CC2)NS(=O)(=O)c2cccnc2)CC1 |r,wU:19.24,wD:16.17,(-7.34,-6.06,;-7.34,-4.52,;-6,-3.75,;-6,-2.21,;-7.34,-1.44,;-7.34,.1,;-8.67,.87,;-10,-1.44,;-8.67,-2.21,;-8.67,-3.75,;-6,.87,;-4.67,.1,;-3.33,.87,;-3.33,2.41,;-2,3.18,;-.67,2.41,;.67,3.18,;2,2.41,;3.33,3.18,;3.33,4.72,;2,5.49,;.67,4.72,;4.67,5.49,;6,4.72,;6.77,6.06,;5.23,3.39,;7.34,3.95,;7.34,2.41,;8.67,1.64,;10,2.41,;10,3.95,;8.67,4.72,;-4.67,3.18,;-6,2.41,)| Show InChI InChI=1S/C25H31FN4O3S/c26-20-5-8-23-24(16-20)33-28-25(23)19-10-14-30(15-11-19)13-9-18-3-6-21(7-4-18)29-34(31,32)22-2-1-12-27-17-22/h1-2,5,8,12,16-19,21,29H,3-4,6-7,9-11,13-15H2/t18-,21-	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	1.95	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Hoffmann-La Roche Inc. US Patent					Assay Description Aliquots of membrane preparations were thawed at RT, resuspended in assay buffer (D2, D3: 50 mM Tris-HCl, 120 mM NaCl, 5 mM MgCl2, 1 mM EDTA, 5 mM KC...				US Patent US8829029 (2014) BindingDB Entry DOI: 10.7270/Q22B8WSS
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 5A (Homo sapiens (Human))	BDBM50371464 (CHEMBL273170) Show SMILES CC1NC(N)=Nc2ccc(Cl)c(Cl)c12 |c:4| Show InChI InChI=1S/C9H9Cl2N3/c1-4-7-6(14-9(12)13-4)3-2-5(10)8(7)11/h2-4H,1H3,(H3,12,13,14)	PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	2	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
F. Hoffmann-La Roche Ltd Curated by ChEMBL					Assay Description Displacement of [3H]LSD from human recombinant 5HT5A receptor expressed in HEK293-EBNA cells				Bioorg Med Chem Lett 18: 256-61 (2008) Article DOI: 10.1016/j.bmcl.2007.10.080 BindingDB Entry DOI: 10.7270/Q2KD1ZQD
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 2A (Homo sapiens (Human))	BDBM180707 (US8829029, 7) Show SMILES Fc1ccc2c(noc2c1)C1CCN(CC[C@H]2CC[C@@H](CC2)NC(=O)Cc2ccc3OCOc3c2)CC1 |r,wU:19.24,wD:16.17,(-6.64,-7.48,;-7.03,-5.99,;-5.95,-4.9,;-6.34,-3.41,;-7.83,-3.01,;-8.23,-1.53,;-9.72,-1.13,;-10.41,-3.7,;-8.92,-4.1,;-8.52,-5.59,;-7.14,-.44,;-5.65,-.84,;-4.56,.25,;-4.96,1.74,;-3.87,2.83,;-2.39,2.43,;-1.3,3.52,;.19,3.12,;1.28,4.21,;.88,5.7,;-.61,6.1,;-1.7,5.01,;1.97,6.79,;3.46,6.39,;4.55,7.48,;3.86,4.9,;5.34,4.5,;5.74,3.01,;7.23,2.62,;8.32,3.7,;9.86,3.62,;10.41,5.06,;9.21,6.03,;7.92,5.19,;6.43,5.59,;-6.45,2.14,;-7.54,1.05,)| Show InChI InChI=1S/C29H34FN3O4/c30-22-4-7-24-26(17-22)37-32-29(24)21-10-13-33(14-11-21)12-9-19-1-5-23(6-2-19)31-28(34)16-20-3-8-25-27(15-20)36-18-35-25/h3-4,7-8,15,17,19,21,23H,1-2,5-6,9-14,16,18H2,(H,31,34)/t19-,23-	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	2.09	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Hoffmann-La Roche Inc. US Patent					Assay Description Aliquots of membrane preparations were thawed at RT, resuspended in assay buffer (D2, D3: 50 mM Tris-HCl, 120 mM NaCl, 5 mM MgCl2, 1 mM EDTA, 5 mM KC...				US Patent US8829029 (2014) BindingDB Entry DOI: 10.7270/Q22B8WSS
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 2A (Homo sapiens (Human))	BDBM180697 (US8829029, 1) Show SMILES CC(=O)N[C@H]1CC[C@H](CCN2CCC(CC2)c2noc3cc(F)ccc23)CC1 |r,wU:4.3,wD:7.7,(6,-5.78,;7.34,-5,;8.67,-5.78,;7.34,-3.47,;6,-2.69,;4.67,-3.47,;3.33,-2.69,;3.33,-1.15,;2,-.38,;2,1.15,;.67,1.93,;-.67,1.15,;-2,1.93,;-2,3.47,;-.67,4.24,;.67,3.47,;-3.33,4.23,;-3.33,5.78,;-6,5.78,;-6,4.23,;-7.34,3.47,;-7.34,1.93,;-8.67,1.15,;-6,1.15,;-4.67,1.93,;-4.67,3.47,;4.67,-.38,;6,-1.15,)| Show InChI InChI=1S/C22H30FN3O2/c1-15(27)24-19-5-2-16(3-6-19)8-11-26-12-9-17(10-13-26)22-20-7-4-18(23)14-21(20)28-25-22/h4,7,14,16-17,19H,2-3,5-6,8-13H2,1H3,(H,24,27)/t16-,19-	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	2.22	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Hoffmann-La Roche Inc. US Patent					Assay Description Aliquots of membrane preparations were thawed at RT, resuspended in assay buffer (D2, D3: 50 mM Tris-HCl, 120 mM NaCl, 5 mM MgCl2, 1 mM EDTA, 5 mM KC...				US Patent US8829029 (2014) BindingDB Entry DOI: 10.7270/Q22B8WSS
					More data for this Ligand-Target Pair
Substance-P receptor (Homo sapiens (Human))	BDBM50318932 (2-(3,5-bis(trifluoromethyl)phenyl)-N-(4-(2-chlorop...) Show SMILES CCCN(CCO)c1cc(c(cn1)N(C)C(=O)C(C)(C)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)-c1ccccc1Cl Show InChI InChI=1S/C29H30ClF6N3O2/c1-5-10-39(11-12-40)25-16-22(21-8-6-7-9-23(21)30)24(17-37-25)38(4)26(41)27(2,3)18-13-19(28(31,32)33)15-20(14-18)29(34,35)36/h6-9,13-17,40H,5,10-12H2,1-4H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	2.24	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
F. Hoffmann-La Roche Ltd Curated by ChEMBL					Assay Description Displacement of [3H]substance P from human NK1 receptor expressed in CHO cells				Bioorg Med Chem Lett 20: 3405-8 (2010) Article DOI: 10.1016/j.bmcl.2010.04.008 BindingDB Entry DOI: 10.7270/Q2S75GHK
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 2A (Homo sapiens (Human))	BDBM180719 (US8829029, 19) Show SMILES Fc1ccc2c(noc2c1)C1CCN(CC[C@H]2CC[C@@H](CC2)NC(=O)C2(CCC2)C(F)(F)F)CC1 |r,wU:19.24,wD:16.17,(-4.85,-7.48,;-5.25,-5.99,;-4.16,-4.9,;-4.56,-3.41,;-6.04,-3.01,;-6.44,-1.53,;-7.93,-1.13,;-8.62,-3.7,;-7.13,-4.1,;-6.73,-5.59,;-5.35,-.44,;-3.86,-.84,;-2.78,.25,;-3.17,1.74,;-2.09,2.83,;-.6,2.43,;.49,3.52,;1.98,3.12,;3.07,4.21,;2.67,5.7,;1.18,6.1,;.09,5.01,;3.76,6.79,;5.25,6.39,;6.33,7.48,;5.64,4.9,;4.87,3.57,;6.21,2.8,;6.98,4.13,;7.13,5.3,;8.62,5.7,;6.73,6.79,;7.53,3.81,;-4.66,2.14,;-5.75,1.05,)| Show InChI InChI=1S/C26H33F4N3O2/c27-19-4-7-21-22(16-19)35-32-23(21)18-9-14-33(15-10-18)13-8-17-2-5-20(6-3-17)31-24(34)25(11-1-12-25)26(28,29)30/h4,7,16-18,20H,1-3,5-6,8-15H2,(H,31,34)/t17-,20-	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	2.26	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Hoffmann-La Roche Inc. US Patent					Assay Description Aliquots of membrane preparations were thawed at RT, resuspended in assay buffer (D2, D3: 50 mM Tris-HCl, 120 mM NaCl, 5 mM MgCl2, 1 mM EDTA, 5 mM KC...				US Patent US8829029 (2014) BindingDB Entry DOI: 10.7270/Q22B8WSS
					More data for this Ligand-Target Pair
Substance-P receptor (Homo sapiens (Human))	BDBM50318921 (2-(3,5-bis(trifluoromethyl)phenyl)-N-(4-(2-chlorop...) Show SMILES CN(C(=O)C(C)(C)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cnc(cc1-c1ccccc1Cl)N1CCCC[C@@H]1CO |r| Show InChI InChI=1S/C30H30ClF6N3O2/c1-28(2,18-12-19(29(32,33)34)14-20(13-18)30(35,36)37)27(42)39(3)25-16-38-26(40-11-7-6-8-21(40)17-41)15-23(25)22-9-4-5-10-24(22)31/h4-5,9-10,12-16,21,41H,6-8,11,17H2,1-3H3/t21-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	2.27	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
F. Hoffmann-La Roche Ltd Curated by ChEMBL					Assay Description Displacement of [3H]substance P from human NK1 receptor expressed in CHO cells				Bioorg Med Chem Lett 20: 3405-8 (2010) Article DOI: 10.1016/j.bmcl.2010.04.008 BindingDB Entry DOI: 10.7270/Q2S75GHK
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 7 (Homo sapiens (Human))	BDBM50371461 (CHEMBL402179) Show SMILES CNC1=Nc2c(OC(C)C)cccc2C(C)N1 |t:2| Show InChI InChI=1S/C13H19N3O/c1-8(2)17-11-7-5-6-10-9(3)15-13(14-4)16-12(10)11/h5-9H,1-4H3,(H2,14,15,16)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	2.40	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
F. Hoffmann-La Roche Ltd Curated by ChEMBL					Assay Description Displacement of [3H]LSD from human recombinant 5HT7 receptor expressed in HEK293-EBNA cells				Bioorg Med Chem Lett 18: 256-61 (2008) Article DOI: 10.1016/j.bmcl.2007.10.080 BindingDB Entry DOI: 10.7270/Q2KD1ZQD
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 7 (Homo sapiens (Human))	BDBM50371459 (CHEMBL272781) Show SMILES CC1NC(N)=Nc2c(Cl)ccc(Cl)c12 |c:4| Show InChI InChI=1S/C9H9Cl2N3/c1-4-7-5(10)2-3-6(11)8(7)14-9(12)13-4/h2-4H,1H3,(H3,12,13,14)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	2.40	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
F. Hoffmann-La Roche Ltd Curated by ChEMBL					Assay Description Displacement of [3H]LSD from human recombinant 5HT7 receptor expressed in HEK293-EBNA cells				Bioorg Med Chem Lett 18: 256-61 (2008) Article DOI: 10.1016/j.bmcl.2007.10.080 BindingDB Entry DOI: 10.7270/Q2KD1ZQD
					More data for this Ligand-Target Pair
D(3) dopamine receptor (Homo sapiens (Human))	BDBM180724 (US8829029, 24) Show SMILES CC(=O)N[C@H]1CC[C@H](CCN2CCC(CC2)c2noc3ccc(F)cc23)CC1 |r,wU:4.3,wD:7.7,(8,-5.77,;6.67,-5,;5.33,-5.77,;6.67,-3.46,;5.33,-2.7,;4,-3.47,;2.67,-2.7,;2.67,-1.16,;1.33,-.39,;1.33,1.15,;,1.92,;-1.33,1.15,;-2.67,1.92,;-2.67,3.46,;-1.33,4.23,;,3.46,;-4,4.23,;-4,5.77,;-6.67,5.77,;-6.67,4.23,;-8,3.46,;-8,1.92,;-6.67,1.15,;-6.67,-.39,;-5.33,1.92,;-5.33,3.46,;4,-.38,;5.33,-1.16,)| Show InChI InChI=1S/C22H30FN3O2/c1-15(27)24-19-5-2-16(3-6-19)8-11-26-12-9-17(10-13-26)22-20-14-18(23)4-7-21(20)28-25-22/h4,7,14,16-17,19H,2-3,5-6,8-13H2,1H3,(H,24,27)/t16-,19-	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	2.44	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Hoffmann-La Roche Inc. US Patent					Assay Description Aliquots of membrane preparations were thawed at RT, resuspended in assay buffer (D2, D3: 50 mM Tris-HCl, 120 mM NaCl, 5 mM MgCl2, 1 mM EDTA, 5 mM KC...				US Patent US8829029 (2014) BindingDB Entry DOI: 10.7270/Q22B8WSS
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 2A (Homo sapiens (Human))	BDBM180717 (US8829029, 17) Show SMILES Fc1ccc2c(noc2c1)C1CCN(CC[C@H]2CC[C@@H](CC2)NC(=O)c2ccc(cc2)-n2cccc2)CC1 |r,wU:19.24,wD:16.17,(-4.69,-7.48,;-5.09,-5.99,;-4,-4.9,;-4.4,-3.41,;-5.89,-3.01,;-6.28,-1.53,;-7.77,-1.13,;-8.46,-3.7,;-6.97,-4.1,;-6.58,-5.59,;-5.19,-.44,;-3.71,-.84,;-2.62,.25,;-3.02,1.74,;-1.93,2.83,;-.44,2.43,;.65,3.52,;2.14,3.12,;3.22,4.21,;2.83,5.7,;1.34,6.1,;.25,5.01,;3.92,6.79,;5.4,6.39,;6.49,7.48,;5.8,4.9,;4.71,3.81,;5.11,2.32,;6.6,1.93,;7.69,3.01,;7.29,4.5,;7,.44,;8.46,-.04,;8.46,-1.58,;7,-2.05,;6.09,-.81,;-4.5,2.14,;-5.59,1.05,)| Show InChI InChI=1S/C31H35FN4O2/c32-25-7-12-28-29(21-25)38-34-30(28)23-14-19-35(20-15-23)18-13-22-3-8-26(9-4-22)33-31(37)24-5-10-27(11-6-24)36-16-1-2-17-36/h1-2,5-7,10-12,16-17,21-23,26H,3-4,8-9,13-15,18-20H2,(H,33,37)/t22-,26-	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	2.45	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Hoffmann-La Roche Inc. US Patent					Assay Description Aliquots of membrane preparations were thawed at RT, resuspended in assay buffer (D2, D3: 50 mM Tris-HCl, 120 mM NaCl, 5 mM MgCl2, 1 mM EDTA, 5 mM KC...				US Patent US8829029 (2014) BindingDB Entry DOI: 10.7270/Q22B8WSS
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 2A (Homo sapiens (Human))	BDBM180704 (US8829029, 4D) Show SMILES Fc1ccc2c(noc2c1)C1CCN(CC[C@H]2CC[C@@H](CC2)NC(=O)c2cnc(nc2)N2CCOCC2)CC1 |r,wU:19.24,wD:16.17,(-8.67,3.46,;-7.34,4.23,;-6,3.46,;-4.67,4.23,;-4.67,5.77,;-3.33,6.54,;-3.33,8.08,;-6,8.08,;-6,6.54,;-7.34,5.77,;-2,5.77,;-2,4.23,;-.67,3.46,;.67,4.23,;2,3.46,;2,1.92,;3.33,1.15,;3.33,-.39,;4.67,-1.16,;6,-.39,;6,1.15,;4.67,1.93,;7.34,-1.15,;7.34,-2.69,;8.67,-3.46,;6,-3.46,;4.67,-2.69,;3.33,-3.46,;3.33,-5,;4.67,-5.77,;6,-5,;2,-5.77,;.67,-5,;-.67,-5.77,;-.67,-7.31,;.67,-8.08,;2,-7.31,;.67,5.77,;-.67,6.54,)| Show InChI InChI=1S/C29H37FN6O3/c30-23-3-6-25-26(17-23)39-34-27(25)21-8-11-35(12-9-21)10-7-20-1-4-24(5-2-20)33-28(37)22-18-31-29(32-19-22)36-13-15-38-16-14-36/h3,6,17-21,24H,1-2,4-5,7-16H2,(H,33,37)/t20-,24-	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	2.45	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Hoffmann-La Roche Inc. US Patent					Assay Description Aliquots of membrane preparations were thawed at RT, resuspended in assay buffer (D2, D3: 50 mM Tris-HCl, 120 mM NaCl, 5 mM MgCl2, 1 mM EDTA, 5 mM KC...				US Patent US8829029 (2014) BindingDB Entry DOI: 10.7270/Q22B8WSS
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 2A (Homo sapiens (Human))	BDBM180712 (US8829029, 12) Show SMILES Fc1ccc2c(noc2c1)C1CCN(CC[C@H]2CC[C@@H](CC2)NC(=O)c2ccnc(c2)N2CCOCC2)CC1 |r,wU:19.24,wD:16.17,(-6.53,-7.48,;-6.93,-5.99,;-5.84,-4.9,;-6.24,-3.41,;-7.73,-3.01,;-8.13,-1.53,;-9.62,-1.13,;-10.31,-3.7,;-8.82,-4.1,;-8.42,-5.59,;-7.04,-.44,;-5.55,-.84,;-4.46,.25,;-4.86,1.74,;-3.77,2.83,;-2.28,2.43,;-1.2,3.52,;.29,3.12,;1.38,4.21,;.98,5.7,;-.51,6.1,;-1.59,5.01,;2.07,6.79,;3.56,6.39,;4.65,7.48,;3.96,4.9,;2.87,3.81,;3.27,2.32,;4.75,1.93,;5.84,3.01,;5.44,4.5,;7.33,2.62,;7.73,1.13,;9.22,.73,;10.31,1.82,;9.91,3.31,;8.42,3.7,;-6.35,2.14,;-7.44,1.05,)| Show InChI InChI=1S/C30H38FN5O3/c31-24-3-6-26-27(20-24)39-34-29(26)22-9-13-35(14-10-22)12-8-21-1-4-25(5-2-21)33-30(37)23-7-11-32-28(19-23)36-15-17-38-18-16-36/h3,6-7,11,19-22,25H,1-2,4-5,8-10,12-18H2,(H,33,37)/t21-,25-	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	2.46	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Hoffmann-La Roche Inc. US Patent					Assay Description Aliquots of membrane preparations were thawed at RT, resuspended in assay buffer (D2, D3: 50 mM Tris-HCl, 120 mM NaCl, 5 mM MgCl2, 1 mM EDTA, 5 mM KC...				US Patent US8829029 (2014) BindingDB Entry DOI: 10.7270/Q22B8WSS
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 2A (Homo sapiens (Human))	BDBM180755 (US8829029, 50) Show SMILES Fc1ccc2c(noc2c1)C1CCN(CC[C@H]2CC[C@@H](CC2)NS(=O)(=O)c2cccnc2)CC1 |r,wU:19.24,wD:16.17,(-7.34,-6.06,;-7.34,-4.52,;-6,-3.75,;-6,-2.21,;-7.34,-1.44,;-7.34,.1,;-8.67,.87,;-10,-1.44,;-8.67,-2.21,;-8.67,-3.75,;-6,.87,;-4.67,.1,;-3.33,.87,;-3.33,2.41,;-2,3.18,;-.67,2.41,;.67,3.18,;2,2.41,;3.33,3.18,;3.33,4.72,;2,5.49,;.67,4.72,;4.67,5.49,;6,4.72,;6.77,6.06,;5.23,3.39,;7.34,3.95,;7.34,2.41,;8.67,1.64,;10,2.41,;10,3.95,;8.67,4.72,;-4.67,3.18,;-6,2.41,)| Show InChI InChI=1S/C25H31FN4O3S/c26-20-5-8-23-24(16-20)33-28-25(23)19-10-14-30(15-11-19)13-9-18-3-6-21(7-4-18)29-34(31,32)22-2-1-12-27-17-22/h1-2,5,8,12,16-19,21,29H,3-4,6-7,9-11,13-15H2/t18-,21-	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	2.48	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Hoffmann-La Roche Inc. US Patent					Assay Description Aliquots of membrane preparations were thawed at RT, resuspended in assay buffer (D2, D3: 50 mM Tris-HCl, 120 mM NaCl, 5 mM MgCl2, 1 mM EDTA, 5 mM KC...				US Patent US8829029 (2014) BindingDB Entry DOI: 10.7270/Q22B8WSS
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 2A (Homo sapiens (Human))	BDBM180711 (US8829029, 11) Show SMILES Fc1ccc2c(noc2c1)C1CCN(CC[C@H]2CC[C@@H](CC2)NC(=O)c2ccc(cc2)N2CCS(=O)(=O)CC2)CC1 |r,wU:19.24,wD:16.17,(-4.9,-7.48,;-5.3,-5.99,;-4.21,-4.9,;-4.61,-3.41,;-6.1,-3.01,;-6.49,-1.53,;-7.98,-1.13,;-8.67,-3.7,;-7.18,-4.1,;-6.79,-5.59,;-5.41,-.44,;-3.92,-.84,;-2.83,.25,;-3.23,1.74,;-2.14,2.83,;-.65,2.43,;.44,3.52,;1.93,3.12,;3.01,4.21,;2.62,5.7,;1.13,6.1,;.04,5.01,;3.7,6.79,;5.19,6.39,;6.28,7.48,;5.59,4.9,;4.5,3.81,;4.9,2.32,;6.39,1.93,;7.48,3.01,;7.08,4.5,;6.79,.44,;5.7,-.65,;6.1,-2.14,;7.58,-2.54,;7.18,-4.02,;8.67,-3.63,;8.67,-1.45,;8.27,.04,;-4.72,2.14,;-5.8,1.05,)| Show InChI InChI=1S/C31H39FN4O4S/c32-25-5-10-28-29(21-25)40-34-30(28)23-12-15-35(16-13-23)14-11-22-1-6-26(7-2-22)33-31(37)24-3-8-27(9-4-24)36-17-19-41(38,39)20-18-36/h3-5,8-10,21-23,26H,1-2,6-7,11-20H2,(H,33,37)/t22-,26-	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	2.48	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Hoffmann-La Roche Inc. US Patent					Assay Description Aliquots of membrane preparations were thawed at RT, resuspended in assay buffer (D2, D3: 50 mM Tris-HCl, 120 mM NaCl, 5 mM MgCl2, 1 mM EDTA, 5 mM KC...				US Patent US8829029 (2014) BindingDB Entry DOI: 10.7270/Q22B8WSS
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 7 (Homo sapiens (Human))	BDBM50371460 (CHEMBL401745) Show SMILES COc1cc(Cl)c(C)c2C(C)NC(N)=Nc12 |c:13| Show InChI InChI=1S/C11H14ClN3O/c1-5-7(12)4-8(16-3)10-9(5)6(2)14-11(13)15-10/h4,6H,1-3H3,(H3,13,14,15)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	2.5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
F. Hoffmann-La Roche Ltd Curated by ChEMBL					Assay Description Displacement of [3H]LSD from human recombinant 5HT7 receptor expressed in HEK293-EBNA cells				Bioorg Med Chem Lett 18: 256-61 (2008) Article DOI: 10.1016/j.bmcl.2007.10.080 BindingDB Entry DOI: 10.7270/Q2KD1ZQD
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 2A (Homo sapiens (Human))	BDBM180715 (US8829029, 15) Show SMILES Fc1ccc2c(noc2c1)C1CCN(CC[C@H]2CC[C@@H](CC2)NC(=O)C2COc3ccccc3O2)CC1 |r,wU:19.24,wD:16.17,(-5.25,-7.48,;-5.64,-5.99,;-4.56,-4.9,;-4.95,-3.41,;-6.44,-3.01,;-6.84,-1.53,;-8.33,-1.13,;-9.02,-3.7,;-7.53,-4.1,;-7.13,-5.59,;-5.75,-.44,;-4.26,-.84,;-3.17,.25,;-3.57,1.74,;-2.48,2.83,;-1,2.43,;.09,3.52,;1.58,3.12,;2.67,4.21,;2.27,5.7,;.78,6.1,;-.31,5.01,;3.36,6.79,;4.85,6.39,;5.94,7.48,;5.25,4.9,;4.16,3.81,;4.56,2.32,;6.04,1.93,;6.44,.44,;7.93,.04,;9.02,1.13,;8.62,2.62,;7.13,3.01,;6.73,4.5,;-5.06,2.14,;-6.15,1.05,)| Show InChI InChI=1S/C29H34FN3O4/c30-21-7-10-23-26(17-21)37-32-28(23)20-12-15-33(16-13-20)14-11-19-5-8-22(9-6-19)31-29(34)27-18-35-24-3-1-2-4-25(24)36-27/h1-4,7,10,17,19-20,22,27H,5-6,8-9,11-16,18H2,(H,31,34)/t19-,22-,27?	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	2.57	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Hoffmann-La Roche Inc. US Patent					Assay Description Aliquots of membrane preparations were thawed at RT, resuspended in assay buffer (D2, D3: 50 mM Tris-HCl, 120 mM NaCl, 5 mM MgCl2, 1 mM EDTA, 5 mM KC...				US Patent US8829029 (2014) BindingDB Entry DOI: 10.7270/Q22B8WSS
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 2A (Homo sapiens (Human))	BDBM180714 (US8829029, 14) Show SMILES Fc1ccc2c(noc2c1)C1CCN(CC[C@H]2CC[C@@H](CC2)NC(=O)c2ccc(cc2)N2CCCCC2)CC1 |r,wU:19.24,wD:16.17,(-4.9,-7.48,;-5.3,-5.99,;-4.21,-4.9,;-4.61,-3.41,;-6.1,-3.01,;-6.49,-1.53,;-7.98,-1.13,;-8.67,-3.7,;-7.18,-4.1,;-6.79,-5.59,;-5.41,-.44,;-3.92,-.84,;-2.83,.25,;-3.23,1.74,;-2.14,2.83,;-.65,2.43,;.44,3.52,;1.93,3.12,;3.01,4.21,;2.62,5.7,;1.13,6.1,;.04,5.01,;3.7,6.79,;5.19,6.39,;6.28,7.48,;5.59,4.9,;4.5,3.81,;4.9,2.32,;6.39,1.93,;7.48,3.01,;7.08,4.5,;6.79,.44,;5.7,-.65,;6.1,-2.14,;7.58,-2.54,;8.67,-1.45,;8.27,.04,;-4.72,2.14,;-5.8,1.05,)| Show InChI InChI=1S/C32H41FN4O2/c33-26-8-13-29-30(22-26)39-35-31(29)24-15-20-36(21-16-24)19-14-23-4-9-27(10-5-23)34-32(38)25-6-11-28(12-7-25)37-17-2-1-3-18-37/h6-8,11-13,22-24,27H,1-5,9-10,14-21H2,(H,34,38)/t23-,27-	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	2.60	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Hoffmann-La Roche Inc. US Patent					Assay Description Aliquots of membrane preparations were thawed at RT, resuspended in assay buffer (D2, D3: 50 mM Tris-HCl, 120 mM NaCl, 5 mM MgCl2, 1 mM EDTA, 5 mM KC...				US Patent US8829029 (2014) BindingDB Entry DOI: 10.7270/Q22B8WSS
					More data for this Ligand-Target Pair
Histamine H1 receptor (Homo sapiens (Human))	BDBM50371981 (CHEMBL256694) Show SMILES C[C@@H]1NC(NCC(F)F)=Nc2ccc(Cl)c(Cl)c12 |c:8| Show InChI InChI=1S/C11H11Cl2F2N3/c1-5-9-7(3-2-6(12)10(9)13)18-11(17-5)16-4-8(14)15/h2-3,5,8H,4H2,1H3,(H2,16,17,18)/t5-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	2.60	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
F. Hoffmann-La Roche Ltd Curated by ChEMBL					Assay Description Binding affinity to histamine H1 receptor				Bioorg Med Chem Lett 18: 262-6 (2008) Article DOI: 10.1016/j.bmcl.2007.10.078 BindingDB Entry DOI: 10.7270/Q2FJ2HNN
					More data for this Ligand-Target Pair
D(3) dopamine receptor (Homo sapiens (Human))	BDBM180717 (US8829029, 17) Show SMILES Fc1ccc2c(noc2c1)C1CCN(CC[C@H]2CC[C@@H](CC2)NC(=O)c2ccc(cc2)-n2cccc2)CC1 |r,wU:19.24,wD:16.17,(-4.69,-7.48,;-5.09,-5.99,;-4,-4.9,;-4.4,-3.41,;-5.89,-3.01,;-6.28,-1.53,;-7.77,-1.13,;-8.46,-3.7,;-6.97,-4.1,;-6.58,-5.59,;-5.19,-.44,;-3.71,-.84,;-2.62,.25,;-3.02,1.74,;-1.93,2.83,;-.44,2.43,;.65,3.52,;2.14,3.12,;3.22,4.21,;2.83,5.7,;1.34,6.1,;.25,5.01,;3.92,6.79,;5.4,6.39,;6.49,7.48,;5.8,4.9,;4.71,3.81,;5.11,2.32,;6.6,1.93,;7.69,3.01,;7.29,4.5,;7,.44,;8.46,-.04,;8.46,-1.58,;7,-2.05,;6.09,-.81,;-4.5,2.14,;-5.59,1.05,)| Show InChI InChI=1S/C31H35FN4O2/c32-25-7-12-28-29(21-25)38-34-30(28)23-14-19-35(20-15-23)18-13-22-3-8-26(9-4-22)33-31(37)24-5-10-27(11-6-24)36-16-1-2-17-36/h1-2,5-7,10-12,16-17,21-23,26H,3-4,8-9,13-15,18-20H2,(H,33,37)/t22-,26-	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	2.61	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Hoffmann-La Roche Inc. US Patent					Assay Description Aliquots of membrane preparations were thawed at RT, resuspended in assay buffer (D2, D3: 50 mM Tris-HCl, 120 mM NaCl, 5 mM MgCl2, 1 mM EDTA, 5 mM KC...				US Patent US8829029 (2014) BindingDB Entry DOI: 10.7270/Q22B8WSS
					More data for this Ligand-Target Pair
Substance-P receptor (Homo sapiens (Human))	BDBM50318918 (2-(3,5-bis(trifluoromethyl)phenyl)-N-(4-(2-chlorop...) Show SMILES CN(C(=O)C(C)(C)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cnc(cc1-c1ccccc1Cl)N1CC[C@@H](O)C1 |r| Show InChI InChI=1S/C28H26ClF6N3O2/c1-26(2,16-10-17(27(30,31)32)12-18(11-16)28(33,34)35)25(40)37(3)23-14-36-24(38-9-8-19(39)15-38)13-21(23)20-6-4-5-7-22(20)29/h4-7,10-14,19,39H,8-9,15H2,1-3H3/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	2.62	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
F. Hoffmann-La Roche Ltd Curated by ChEMBL					Assay Description Displacement of [3H]substance P from human NK1 receptor expressed in CHO cells				Bioorg Med Chem Lett 20: 3405-8 (2010) Article DOI: 10.1016/j.bmcl.2010.04.008 BindingDB Entry DOI: 10.7270/Q2S75GHK
					More data for this Ligand-Target Pair

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