Compile Data Set for Download or QSAR

Found 1209 hits with Last Name = 'baum' and Initial = 'h'   

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
Nociceptin receptor (Homo sapiens (Human))	BDBM239934 (US9403767, 117) Show SMILES CN(C)C1(CCC(CC1)(N(C)C(=O)c1cccc(F)c1)c1ccccc1)c1ccccc1 |(-6.07,4.12,;-5.44,2.71,;-3.93,3.03,;-5.44,1.17,;-6.26,-.13,;-5.53,-1.49,;-3.99,-1.55,;-3.18,-.24,;-3.9,1.12,;-3.99,-3.09,;-3.37,-4.49,;-5.33,-3.86,;-6.66,-3.09,;-5.33,-5.4,;-6.66,-6.17,;-6.66,-7.71,;-5.33,-8.48,;-3.99,-7.71,;-2.66,-8.48,;-3.99,-6.17,;-2.72,-2.41,;-1.33,-1.73,;-.06,-2.6,;-.16,-4.13,;-1.55,-4.81,;-2.82,-3.95,;-6.72,2.03,;-8.1,1.36,;-9.38,2.22,;-9.27,3.76,;-7.88,4.43,;-6.61,3.57,)| Show InChI InChI=1S/C28H31FN2O/c1-30(2)27(23-12-6-4-7-13-23)17-19-28(20-18-27,24-14-8-5-9-15-24)31(3)26(32)22-11-10-16-25(29)21-22/h4-16,21H,17-20H2,1-3H3	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	0.130	n/a	n/a	n/a	n/a	n/a	n/a	7.4	n/a
GRUENENTHAL GMBH US Patent					Assay Description The compounds were examined with membranes of recombinant CHO-ORL 1 cells in a receptor binding assay with 3H-nociceptin/orphanin FQ. This test syste...				US Patent US9403767 (2016) BindingDB Entry DOI: 10.7270/Q23R0RSJ
					More data for this Ligand-Target Pair
Sodium-dependent serotonin transporter (Rattus norvegicus (rat))	BDBM50021214 (CHEMBL300019 | CHEMBL537996 | [3-(3,4-Dichloro-phe...) Show SMILES CNC1CC(c2ccc(OC)cc12)c1ccc(Cl)c(Cl)c1 Show InChI InChI=1S/C17H17Cl2NO/c1-20-17-9-13(10-3-6-15(18)16(19)7-10)12-5-4-11(21-2)8-14(12)17/h3-8,13,17,20H,9H2,1-2H3	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.300	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
National Institute of Diabetes and Digestive and Kidney Diseases Curated by ChEMBL					Assay Description Displacement of [125I]RTI-55 from serotonin transporter of frozen rat caudate membranes				J Med Chem 47: 2624-34 (2004) Article DOI: 10.1021/jm0305873 BindingDB Entry DOI: 10.7270/Q2MK6DF4
					More data for this Ligand-Target Pair
Mu-type opioid receptor (Homo sapiens (Human))	BDBM239934 (US9403767, 117) Show SMILES CN(C)C1(CCC(CC1)(N(C)C(=O)c1cccc(F)c1)c1ccccc1)c1ccccc1 |(-6.07,4.12,;-5.44,2.71,;-3.93,3.03,;-5.44,1.17,;-6.26,-.13,;-5.53,-1.49,;-3.99,-1.55,;-3.18,-.24,;-3.9,1.12,;-3.99,-3.09,;-3.37,-4.49,;-5.33,-3.86,;-6.66,-3.09,;-5.33,-5.4,;-6.66,-6.17,;-6.66,-7.71,;-5.33,-8.48,;-3.99,-7.71,;-2.66,-8.48,;-3.99,-6.17,;-2.72,-2.41,;-1.33,-1.73,;-.06,-2.6,;-.16,-4.13,;-1.55,-4.81,;-2.82,-3.95,;-6.72,2.03,;-8.1,1.36,;-9.38,2.22,;-9.27,3.76,;-7.88,4.43,;-6.61,3.57,)| Show InChI InChI=1S/C28H31FN2O/c1-30(2)27(23-12-6-4-7-13-23)17-19-28(20-18-27,24-14-8-5-9-15-24)31(3)26(32)22-11-10-16-25(29)21-22/h4-16,21H,17-20H2,1-3H3	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	0.350	-54.0	n/a	n/a	n/a	n/a	n/a	n/a	25
GRUENENTHAL GMBH US Patent					Assay Description The affinity to the human μ-opiate receptor was determined in a homogeneous preparation in microtiter plates. For this, dilution series of the res...				US Patent US9403767 (2016) BindingDB Entry DOI: 10.7270/Q23R0RSJ
					More data for this Ligand-Target Pair
Mu-type opioid receptor (Homo sapiens (Human))	BDBM239911 (US9403767, 76 | US9403767, 77) Show SMILES CN(CC1(C)CCC(CC1)(N(C)C)c1ccccc1)c1c[nH]c2ccccc12 |(2.68,2.55,;1.65,1.41,;.14,1.73,;-.33,3.19,;-1.28,1.98,;-1.51,4.18,;-1.24,5.7,;.2,6.23,;1.38,5.24,;1.11,3.72,;1.15,7.44,;2.68,7.22,;1.52,8.93,;-.27,7.69,;-1.78,8.01,;-2.26,9.48,;-1.23,10.62,;.28,10.3,;.76,8.83,;2.13,-.06,;1.22,-1.3,;2.13,-2.55,;3.59,-2.07,;4.92,-2.84,;6.26,-2.07,;6.26,-.53,;4.92,.24,;3.59,-.53,)| Show InChI InChI=1S/C25H33N3/c1-24(19-28(4)23-18-26-22-13-9-8-12-21(22)23)14-16-25(17-15-24,27(2)3)20-10-6-5-7-11-20/h5-13,18,26H,14-17,19H2,1-4H3	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	0.400	-53.6	n/a	n/a	n/a	n/a	n/a	n/a	25
GRUENENTHAL GMBH US Patent					Assay Description The affinity to the human μ-opiate receptor was determined in a homogeneous preparation in microtiter plates. For this, dilution series of the res...				US Patent US9403767 (2016) BindingDB Entry DOI: 10.7270/Q23R0RSJ
					More data for this Ligand-Target Pair
Sodium-dependent serotonin transporter (Rattus norvegicus (rat))	BDBM50021226 (CHEMBL296602 | Indatraline | [3-(3,4-Dichloro-phen...) Show SMILES CNC1CC(c2ccccc12)c1ccc(Cl)c(Cl)c1 Show InChI InChI=1S/C16H15Cl2N/c1-19-16-9-13(11-4-2-3-5-12(11)16)10-6-7-14(17)15(18)8-10/h2-8,13,16,19H,9H2,1H3	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.400	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
National Institute of Diabetes and Digestive and Kidney Diseases Curated by ChEMBL					Assay Description Displacement of [125I]RTI-55 from serotonin transporter of frozen rat caudate membranes				J Med Chem 47: 2624-34 (2004) Article DOI: 10.1021/jm0305873 BindingDB Entry DOI: 10.7270/Q2MK6DF4
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 2B (Homo sapiens (Human))	BDBM50330860 (CHEMBL1201356 | METHYLERGONOVINE | Methylergometri...) Show SMILES CC[C@@H](CO)NC(=O)[C@H]1CN(C)[C@@H]2Cc3c[nH]c4cccc(C2=C1)c34 |r,c:23| Show InChI InChI=1S/C20H25N3O2/c1-3-14(11-24)22-20(25)13-7-16-15-5-4-6-17-19(15)12(9-21-17)8-18(16)23(2)10-13/h4-7,9,13-14,18,21,24H,3,8,10-11H2,1-2H3,(H,22,25)/t13-,14+,18-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank PC cid PC sid PDB UniChem Patents Similars	Article PubMed	0.490	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
NIH Curated by PDSP Ki Database									Circulation 102: 2836-41 (2000) Article DOI: 10.1161/01.cir.102.23.2836 BindingDB Entry DOI: 10.7270/Q2H70DD1
					More data for this Ligand-Target Pair
Nociceptin receptor (Homo sapiens (Human))	BDBM239921 (US9403767, 99) Show SMILES CN(C)C1(CCC(CC1)(N(C)C(=O)c1cccc(c1)C(F)(F)F)c1ccccc1)c1ccccc1 |(-.18,-1.04,;1.33,-.77,;1.86,.68,;2.32,-1.95,;3.66,-2.72,;3.66,-4.26,;2.32,-5.03,;.99,-4.26,;.99,-2.72,;3.05,-6.39,;3.15,-7.93,;4.59,-6.44,;5.4,-5.14,;5.31,-7.8,;4.49,-9.11,;5.22,-10.47,;6.75,-10.52,;7.57,-9.22,;6.85,-7.86,;9.11,-9.27,;10.65,-9.32,;9.16,-7.73,;9.06,-10.81,;1.6,-6.39,;2.42,-7.7,;1.69,-9.06,;.15,-9.11,;-.66,-7.8,;.06,-6.44,;3.31,-.77,;2.79,.68,;3.78,1.86,;5.29,1.59,;5.82,.14,;4.83,-1.04,)| Show InChI InChI=1S/C29H31F3N2O/c1-33(2)27(23-12-6-4-7-13-23)17-19-28(20-18-27,24-14-8-5-9-15-24)34(3)26(35)22-11-10-16-25(21-22)29(30,31)32/h4-16,21H,17-20H2,1-3H3	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	0.540	n/a	n/a	n/a	n/a	n/a	n/a	7.4	n/a
GRUENENTHAL GMBH US Patent					Assay Description The compounds were examined with membranes of recombinant CHO-ORL 1 cells in a receptor binding assay with 3H-nociceptin/orphanin FQ. This test syste...				US Patent US9403767 (2016) BindingDB Entry DOI: 10.7270/Q23R0RSJ
					More data for this Ligand-Target Pair
Nociceptin receptor (Homo sapiens (Human))	BDBM239925 (US9403767, 104 | US9403767, 105) Show SMILES COc1ccc(cc1)C(=O)N(C)C1(CCC(CC1)(N(C)C)c1ccccc1)c1ccccc1 |(6.66,-13.19,;7.48,-11.88,;6.75,-10.52,;7.57,-9.22,;6.85,-7.86,;5.31,-7.8,;4.49,-9.11,;5.22,-10.47,;4.59,-6.44,;5.4,-5.14,;3.05,-6.39,;3.15,-7.93,;2.32,-5.03,;3.66,-4.26,;3.66,-2.72,;2.32,-1.95,;.99,-2.72,;.99,-4.26,;1.33,-.77,;-.18,-1.04,;1.86,.68,;3.31,-.77,;2.79,.68,;3.78,1.86,;5.29,1.59,;5.82,.14,;4.83,-1.04,;1.6,-6.39,;2.42,-7.7,;1.69,-9.06,;.15,-9.11,;-.66,-7.8,;.06,-6.44,)| Show InChI InChI=1S/C29H34N2O2/c1-30(2)28(24-11-7-5-8-12-24)19-21-29(22-20-28,25-13-9-6-10-14-25)31(3)27(32)23-15-17-26(33-4)18-16-23/h5-18H,19-22H2,1-4H3	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	0.650	n/a	n/a	n/a	n/a	n/a	n/a	7.4	n/a
GRUENENTHAL GMBH US Patent					Assay Description The compounds were examined with membranes of recombinant CHO-ORL 1 cells in a receptor binding assay with 3H-nociceptin/orphanin FQ. This test syste...				US Patent US9403767 (2016) BindingDB Entry DOI: 10.7270/Q23R0RSJ
					More data for this Ligand-Target Pair
Sodium-dependent serotonin transporter (Rattus norvegicus (rat))	BDBM50146043 (CHEMBL543372 | [(1R,3S)-3-(3,4-Dichloro-phenyl)-6-...) Show SMILES CN[C@@H]1C[C@H](c2ccc(OC)cc12)c1ccc(Cl)c(Cl)c1 Show InChI InChI=1S/C17H17Cl2NO/c1-20-17-9-13(10-3-6-15(18)16(19)7-10)12-5-4-11(21-2)8-14(12)17/h3-8,13,17,20H,9H2,1-2H3/t13-,17+/m0/s1	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.700	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
National Institute of Diabetes and Digestive and Kidney Diseases Curated by ChEMBL					Assay Description Binding affinity for DA transporter using [125I]RTI-55 in frozen rat caudate membranes				J Med Chem 47: 2624-34 (2004) Article DOI: 10.1021/jm0305873 BindingDB Entry DOI: 10.7270/Q2MK6DF4
					More data for this Ligand-Target Pair
Sodium-dependent serotonin transporter (Rattus norvegicus (rat))	BDBM50146042 (1-(3,4-Dichloro-phenyl)-3-diethylamino-indan-5-ol ...) Show SMILES CCN(CC)C1CC(c2ccc(O)cc12)c1ccc(Cl)c(Cl)c1 Show InChI InChI=1S/C19H21Cl2NO/c1-3-22(4-2)19-11-15(12-5-8-17(20)18(21)9-12)14-7-6-13(23)10-16(14)19/h5-10,15,19,23H,3-4,11H2,1-2H3	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.700	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
National Institute of Diabetes and Digestive and Kidney Diseases Curated by ChEMBL					Assay Description Displacement of [125I]RTI-55 from serotonin transporter of frozen rat caudate membranes				J Med Chem 47: 2624-34 (2004) Article DOI: 10.1021/jm0305873 BindingDB Entry DOI: 10.7270/Q2MK6DF4
					More data for this Ligand-Target Pair
Nociceptin receptor (Homo sapiens (Human))	BDBM239911 (US9403767, 76 | US9403767, 77) Show SMILES CN(CC1(C)CCC(CC1)(N(C)C)c1ccccc1)c1c[nH]c2ccccc12 |(2.68,2.55,;1.65,1.41,;.14,1.73,;-.33,3.19,;-1.28,1.98,;-1.51,4.18,;-1.24,5.7,;.2,6.23,;1.38,5.24,;1.11,3.72,;1.15,7.44,;2.68,7.22,;1.52,8.93,;-.27,7.69,;-1.78,8.01,;-2.26,9.48,;-1.23,10.62,;.28,10.3,;.76,8.83,;2.13,-.06,;1.22,-1.3,;2.13,-2.55,;3.59,-2.07,;4.92,-2.84,;6.26,-2.07,;6.26,-.53,;4.92,.24,;3.59,-.53,)| Show InChI InChI=1S/C25H33N3/c1-24(19-28(4)23-18-26-22-13-9-8-12-21(22)23)14-16-25(17-15-24,27(2)3)20-10-6-5-7-11-20/h5-13,18,26H,14-17,19H2,1-4H3	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	0.710	n/a	n/a	n/a	n/a	n/a	n/a	7.4	n/a
GRUENENTHAL GMBH US Patent					Assay Description The compounds were examined with membranes of recombinant CHO-ORL 1 cells in a receptor binding assay with 3H-nociceptin/orphanin FQ. This test syste...				US Patent US9403767 (2016) BindingDB Entry DOI: 10.7270/Q23R0RSJ
					More data for this Ligand-Target Pair
Sodium-dependent dopamine transporter (Rattus norvegicus (rat))	BDBM22170 ((2S)-1-(4-{2-[bis(4-fluorophenyl)methoxy]ethyl}pip...) Show SMILES O[C@H](CN1CCN(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1)Cc1ccccc1 |r| Show InChI InChI=1S/C28H32F2N2O2/c29-25-10-6-23(7-11-25)28(24-8-12-26(30)13-9-24)34-19-18-31-14-16-32(17-15-31)21-27(33)20-22-4-2-1-3-5-22/h1-13,27-28,33H,14-21H2/t27-/m0/s1	Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	0.75	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
National Institute of Diabetes and Digestive and Kidney Diseases Curated by ChEMBL					Assay Description Binding affinity for dopamine transporter				J Med Chem 45: 1321-9 (2002) BindingDB Entry DOI: 10.7270/Q2K073KD
					More data for this Ligand-Target Pair
Nociceptin receptor (Homo sapiens (Human))	BDBM239914 (US9403767, 85) Show SMILES CN(C)C1(CCC(CC1)(N(C)Cc1cccnc1)c1ccccc1)c1ccccc1 |(-6.47,7.63,;-4.93,7.57,;-5.04,9.11,;-4.21,6.21,;-2.87,5.44,;-2.87,3.9,;-4.21,3.13,;-5.54,3.9,;-5.54,5.44,;-4.93,1.77,;-5.04,.24,;-6.47,1.72,;-7.19,.36,;-6.38,-.95,;-7.1,-2.31,;-8.64,-2.36,;-9.45,-1.05,;-8.73,.31,;-3.48,1.77,;-1.94,1.72,;-1.22,.36,;-2.04,-.95,;-3.58,-.89,;-4.3,.47,;-3.48,7.57,;-4.3,8.88,;-3.58,10.24,;-2.04,10.29,;-1.22,8.99,;-1.94,7.63,)| Show InChI InChI=1S/C27H33N3/c1-29(2)26(24-12-6-4-7-13-24)16-18-27(19-17-26,25-14-8-5-9-15-25)30(3)22-23-11-10-20-28-21-23/h4-15,20-21H,16-19,22H2,1-3H3	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	0.810	n/a	n/a	n/a	n/a	n/a	n/a	7.4	n/a
GRUENENTHAL GMBH US Patent					Assay Description The compounds were examined with membranes of recombinant CHO-ORL 1 cells in a receptor binding assay with 3H-nociceptin/orphanin FQ. This test syste...				US Patent US9403767 (2016) BindingDB Entry DOI: 10.7270/Q23R0RSJ
					More data for this Ligand-Target Pair
Sodium-dependent dopamine transporter (Rattus norvegicus (rat))	BDBM22166 (3-(4-iodophenyl)tropane-2-carboxylic acid methyl e...) Show SMILES [H][C@]12CC[C@]([H])([C@H]([C@H](C1)c1ccc(I)cc1)C(=O)OC)N2C |TLB:16:6:20:3.2| Show InChI InChI=1S/C16H20INO2/c1-18-12-7-8-14(18)15(16(19)20-2)13(9-12)10-3-5-11(17)6-4-10/h3-6,12-15H,7-9H2,1-2H3/t12-,13+,14+,15-/m0/s1	Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid PDB UniChem Similars	Article PubMed	0.830	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
NIH Curated by PDSP Ki Database									Synapse 39: 32-41 (2001) Article DOI: 10.1002/1098-2396(20010101)39:1 BindingDB Entry DOI: 10.7270/Q2NV9GT3
					More data for this Ligand-Target Pair
Sodium-dependent serotonin transporter (Rattus norvegicus (rat))	BDBM22166 (3-(4-iodophenyl)tropane-2-carboxylic acid methyl e...) Show SMILES [H][C@]12CC[C@]([H])([C@H]([C@H](C1)c1ccc(I)cc1)C(=O)OC)N2C |TLB:16:6:20:3.2| Show InChI InChI=1S/C16H20INO2/c1-18-12-7-8-14(18)15(16(19)20-2)13(9-12)10-3-5-11(17)6-4-10/h3-6,12-15H,7-9H2,1-2H3/t12-,13+,14+,15-/m0/s1	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid PDB UniChem Similars	Article PubMed	1	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
NIH Curated by PDSP Ki Database									Synapse 39: 32-41 (2001) Article DOI: 10.1002/1098-2396(20010101)39:1 BindingDB Entry DOI: 10.7270/Q2NV9GT3
					More data for this Ligand-Target Pair
Mu-type opioid receptor (Homo sapiens (Human))	BDBM239867 (US9403767, 20 | US9403767, 21) Show SMILES CN(C)C1(CCC(CO)(CCCCc2ccccc2)CC1)c1ccccc1 |(-9.74,-7.83,;-8.41,-8.6,;-9.31,-9.84,;-7.07,-7.83,;-5.53,-7.88,;-4.72,-6.58,;-5.44,-5.22,;-5.33,-3.68,;-6.61,-2.82,;-4.11,-4.45,;-2.77,-5.22,;-1.44,-4.45,;-.11,-5.22,;1.23,-4.45,;1.23,-2.91,;2.56,-2.14,;3.9,-2.91,;3.9,-4.45,;2.56,-5.22,;-6.98,-5.16,;-7.8,-6.47,;-7.18,-9.36,;-5.9,-10.22,;-6.01,-11.76,;-7.39,-12.44,;-8.67,-11.58,;-8.56,-10.04,)| Show InChI InChI=1S/C25H35NO/c1-26(2)25(23-14-7-4-8-15-23)19-17-24(21-27,18-20-25)16-10-9-13-22-11-5-3-6-12-22/h3-8,11-12,14-15,27H,9-10,13,16-21H2,1-2H3	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	1.10	-51.1	n/a	n/a	n/a	n/a	n/a	n/a	25
GRUENENTHAL GMBH US Patent					Assay Description The affinity to the human μ-opiate receptor was determined in a homogeneous preparation in microtiter plates. For this, dilution series of the res...				US Patent US9403767 (2016) BindingDB Entry DOI: 10.7270/Q23R0RSJ
					More data for this Ligand-Target Pair
Sodium-dependent serotonin transporter (Rattus norvegicus (rat))	BDBM50021214 (CHEMBL300019 | CHEMBL537996 | [3-(3,4-Dichloro-phe...) Show SMILES CNC1CC(c2ccc(OC)cc12)c1ccc(Cl)c(Cl)c1 Show InChI InChI=1S/C17H17Cl2NO/c1-20-17-9-13(10-3-6-15(18)16(19)7-10)12-5-4-11(21-2)8-14(12)17/h3-8,13,17,20H,9H2,1-2H3	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	1.10	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
National Institute of Diabetes and Digestive and Kidney Diseases Curated by ChEMBL					Assay Description Displacement of from norepinephrine transporter of frozen rat caudate membranes				J Med Chem 47: 2624-34 (2004) Article DOI: 10.1021/jm0305873 BindingDB Entry DOI: 10.7270/Q2MK6DF4
					More data for this Ligand-Target Pair
Mu-type opioid receptor (Homo sapiens (Human))	BDBM239921 (US9403767, 99) Show SMILES CN(C)C1(CCC(CC1)(N(C)C(=O)c1cccc(c1)C(F)(F)F)c1ccccc1)c1ccccc1 |(-.18,-1.04,;1.33,-.77,;1.86,.68,;2.32,-1.95,;3.66,-2.72,;3.66,-4.26,;2.32,-5.03,;.99,-4.26,;.99,-2.72,;3.05,-6.39,;3.15,-7.93,;4.59,-6.44,;5.4,-5.14,;5.31,-7.8,;4.49,-9.11,;5.22,-10.47,;6.75,-10.52,;7.57,-9.22,;6.85,-7.86,;9.11,-9.27,;10.65,-9.32,;9.16,-7.73,;9.06,-10.81,;1.6,-6.39,;2.42,-7.7,;1.69,-9.06,;.15,-9.11,;-.66,-7.8,;.06,-6.44,;3.31,-.77,;2.79,.68,;3.78,1.86,;5.29,1.59,;5.82,.14,;4.83,-1.04,)| Show InChI InChI=1S/C29H31F3N2O/c1-33(2)27(23-12-6-4-7-13-23)17-19-28(20-18-27,24-14-8-5-9-15-24)34(3)26(35)22-11-10-16-25(21-22)29(30,31)32/h4-16,21H,17-20H2,1-3H3	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	1.20	-50.9	n/a	n/a	n/a	n/a	n/a	n/a	25
GRUENENTHAL GMBH US Patent					Assay Description The affinity to the human μ-opiate receptor was determined in a homogeneous preparation in microtiter plates. For this, dilution series of the res...				US Patent US9403767 (2016) BindingDB Entry DOI: 10.7270/Q23R0RSJ
					More data for this Ligand-Target Pair
Mu-type opioid receptor (Homo sapiens (Human))	BDBM239925 (US9403767, 104 | US9403767, 105) Show SMILES COc1ccc(cc1)C(=O)N(C)C1(CCC(CC1)(N(C)C)c1ccccc1)c1ccccc1 |(6.66,-13.19,;7.48,-11.88,;6.75,-10.52,;7.57,-9.22,;6.85,-7.86,;5.31,-7.8,;4.49,-9.11,;5.22,-10.47,;4.59,-6.44,;5.4,-5.14,;3.05,-6.39,;3.15,-7.93,;2.32,-5.03,;3.66,-4.26,;3.66,-2.72,;2.32,-1.95,;.99,-2.72,;.99,-4.26,;1.33,-.77,;-.18,-1.04,;1.86,.68,;3.31,-.77,;2.79,.68,;3.78,1.86,;5.29,1.59,;5.82,.14,;4.83,-1.04,;1.6,-6.39,;2.42,-7.7,;1.69,-9.06,;.15,-9.11,;-.66,-7.8,;.06,-6.44,)| Show InChI InChI=1S/C29H34N2O2/c1-30(2)28(24-11-7-5-8-12-24)19-21-29(22-20-28,25-13-9-6-10-14-25)31(3)27(32)23-15-17-26(33-4)18-16-23/h5-18H,19-22H2,1-4H3	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	1.20	-50.9	n/a	n/a	n/a	n/a	n/a	n/a	25
GRUENENTHAL GMBH US Patent					Assay Description The affinity to the human μ-opiate receptor was determined in a homogeneous preparation in microtiter plates. For this, dilution series of the res...				US Patent US9403767 (2016) BindingDB Entry DOI: 10.7270/Q23R0RSJ
					More data for this Ligand-Target Pair
Mu-type opioid receptor (Homo sapiens (Human))	BDBM239887 (US9403767, 45) Show SMILES CN(C)C1(CCC(C)(CNS(=O)(=O)\C=C\c2ccccc2)CC1)c1cccc(F)c1 |(14.7,-7.6,;15.38,-6.21,;16.68,-7.03,;14.51,-4.94,;14.46,-3.4,;13.1,-2.67,;11.8,-3.49,;10.93,-2.21,;10.26,-3.49,;9.49,-4.82,;7.95,-4.82,;7.95,-3.28,;6.41,-4.82,;7.95,-6.36,;6.61,-7.13,;6.61,-8.67,;7.95,-9.44,;7.95,-10.98,;6.61,-11.75,;5.28,-10.98,;5.28,-9.44,;11.85,-5.03,;13.21,-5.75,;16.05,-4.94,;16.82,-6.27,;18.36,-6.27,;19.13,-4.94,;18.36,-3.6,;19.13,-2.27,;16.82,-3.6,)| Show InChI InChI=1S/C24H31FN2O2S/c1-23(19-26-30(28,29)17-12-20-8-5-4-6-9-20)13-15-24(16-14-23,27(2)3)21-10-7-11-22(25)18-21/h4-12,17-18,26H,13-16,19H2,1-3H3/b17-12+	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	1.24	-50.8	n/a	n/a	n/a	n/a	n/a	n/a	25
GRUENENTHAL GMBH US Patent					Assay Description The affinity to the human μ-opiate receptor was determined in a homogeneous preparation in microtiter plates. For this, dilution series of the res...				US Patent US9403767 (2016) BindingDB Entry DOI: 10.7270/Q23R0RSJ
					More data for this Ligand-Target Pair
Mu-type opioid receptor (Homo sapiens (Human))	BDBM239865 (US9403767, 18) Show SMILES CN(C)C1(CCC(C)(CNS(=O)(=O)c2ccc(Cl)cc2)CC1)c1ccccc1 |(4.12,-11.51,;4.65,-10.06,;6.16,-9.79,;3.66,-8.88,;4.99,-8.11,;4.99,-6.57,;3.66,-5.8,;2.67,-4.62,;4.65,-4.62,;4.12,-3.17,;5.11,-1.99,;3.93,-1,;6.29,-2.98,;6.1,-.81,;5.57,.63,;6.56,1.81,;8.08,1.55,;9.07,2.73,;8.61,.1,;7.62,-1.08,;2.32,-6.57,;2.32,-8.11,;2.67,-10.06,;3.19,-11.51,;2.2,-12.69,;.69,-12.42,;.16,-10.97,;1.15,-9.79,)| Show InChI InChI=1S/C22H29ClN2O2S/c1-21(17-24-28(26,27)20-11-9-19(23)10-12-20)13-15-22(16-14-21,25(2)3)18-7-5-4-6-8-18/h4-12,24H,13-17H2,1-3H3	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	1.25	-50.8	n/a	n/a	n/a	n/a	n/a	n/a	25
GRUENENTHAL GMBH US Patent					Assay Description The affinity to the human μ-opiate receptor was determined in a homogeneous preparation in microtiter plates. For this, dilution series of the res...				US Patent US9403767 (2016) BindingDB Entry DOI: 10.7270/Q23R0RSJ
					More data for this Ligand-Target Pair
Nociceptin receptor (Homo sapiens (Human))	BDBM239892 (US9403767, 50 | US9403767, 51) Show SMILES CN(C)C1(CCC(CC1)(N(C)Cc1ccccc1)c1ccccc1)c1ccccc1 |(4.21,-3.03,;2.67,-3.08,;2.77,-1.54,;1.94,-4.44,;.61,-5.21,;.61,-6.75,;1.94,-7.52,;3.28,-6.75,;3.28,-5.21,;2.67,-8.88,;2.77,-10.42,;4.21,-8.93,;4.93,-10.29,;6.47,-10.35,;7.19,-11.71,;6.38,-13.01,;4.84,-12.96,;4.11,-11.6,;1.22,-8.88,;2.04,-10.19,;1.31,-11.55,;-.22,-11.6,;-1.04,-10.29,;-.32,-8.93,;1.22,-3.08,;-.32,-3.03,;-1.04,-1.67,;-.22,-.36,;1.31,-.41,;2.04,-1.77,)| Show InChI InChI=1S/C28H34N2/c1-29(2)27(25-15-9-5-10-16-25)19-21-28(22-20-27,26-17-11-6-12-18-26)30(3)23-24-13-7-4-8-14-24/h4-18H,19-23H2,1-3H3	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	1.28	n/a	n/a	n/a	n/a	n/a	n/a	7.4	n/a
GRUENENTHAL GMBH US Patent					Assay Description The compounds were examined with membranes of recombinant CHO-ORL 1 cells in a receptor binding assay with 3H-nociceptin/orphanin FQ. This test syste...				US Patent US9403767 (2016) BindingDB Entry DOI: 10.7270/Q23R0RSJ
					More data for this Ligand-Target Pair
Nociceptin receptor (Homo sapiens (Human))	BDBM239935 (US9403767, 119) Show SMILES CN(C)C1(CCC(CC1)(N(C)Cc1cccc(F)c1)c1ccccc1)c1ccccc1 |(-4.11,3.48,;-5.44,2.71,;-6.07,4.12,;-5.44,1.17,;-6.26,-.13,;-5.53,-1.49,;-3.99,-1.55,;-3.18,-.24,;-3.9,1.12,;-3.99,-3.09,;-3.37,-4.49,;-5.33,-3.86,;-5.33,-5.4,;-6.66,-6.17,;-6.66,-7.71,;-5.33,-8.48,;-3.99,-7.71,;-2.66,-8.48,;-3.99,-6.17,;-2.72,-2.41,;-1.33,-1.73,;-.06,-2.6,;-.16,-4.13,;-1.55,-4.81,;-2.82,-3.95,;-6.72,2.03,;-8.1,1.36,;-9.38,2.22,;-9.27,3.76,;-7.88,4.43,;-6.61,3.57,)| Show InChI InChI=1S/C28H33FN2/c1-30(2)27(24-12-6-4-7-13-24)17-19-28(20-18-27,25-14-8-5-9-15-25)31(3)22-23-11-10-16-26(29)21-23/h4-16,21H,17-20,22H2,1-3H3	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	1.43	n/a	n/a	n/a	n/a	n/a	n/a	7.4	n/a
GRUENENTHAL GMBH US Patent					Assay Description The compounds were examined with membranes of recombinant CHO-ORL 1 cells in a receptor binding assay with 3H-nociceptin/orphanin FQ. This test syste...				US Patent US9403767 (2016) BindingDB Entry DOI: 10.7270/Q23R0RSJ
					More data for this Ligand-Target Pair
Mu-type opioid receptor (Homo sapiens (Human))	BDBM239873 (US9403767, 29 | US9403767, 30) Show SMILES CN(C)C1(CCC(CC1)(N(C)C(=O)NCc1ccccc1)c1ccccc1)c1ccccc1 |(1.02,-11.24,;2.56,-11.19,;2.45,-12.73,;3.28,-9.83,;4.61,-9.06,;4.61,-7.52,;3.28,-6.75,;1.94,-7.52,;1.94,-9.06,;2.56,-5.39,;2.45,-3.85,;1.02,-5.34,;.2,-6.64,;.29,-3.98,;-1.25,-3.92,;-1.97,-2.56,;-3.51,-2.51,;-4.23,-1.15,;-3.42,.16,;-1.88,.1,;-1.15,-1.26,;4,-5.39,;3.18,-4.08,;3.91,-2.72,;5.45,-2.67,;6.26,-3.98,;5.54,-5.34,;4,-11.19,;5.54,-11.24,;6.26,-12.6,;5.45,-13.91,;3.91,-13.86,;3.18,-12.5,)| Show InChI InChI=1S/C29H35N3O/c1-31(2)28(25-15-9-5-10-16-25)19-21-29(22-20-28,26-17-11-6-12-18-26)32(3)27(33)30-23-24-13-7-4-8-14-24/h4-18H,19-23H2,1-3H3,(H,30,33)	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	1.5	-50.4	n/a	n/a	n/a	n/a	n/a	n/a	25
GRUENENTHAL GMBH US Patent					Assay Description The affinity to the human μ-opiate receptor was determined in a homogeneous preparation in microtiter plates. For this, dilution series of the res...				US Patent US9403767 (2016) BindingDB Entry DOI: 10.7270/Q23R0RSJ
					More data for this Ligand-Target Pair
Nociceptin receptor (Homo sapiens (Human))	BDBM239890 (US9403767, 48 | US9403767, 49) Show SMILES CCCCN(C)C1(CCC(CC1)(N(C)C)c1ccccc1)c1ccccc1 |(8,-1.35,;6.66,-2.12,;5.33,-1.35,;3.99,-2.12,;2.66,-1.35,;3.57,-.11,;1.33,-2.12,;-.21,-2.07,;-1.03,-3.38,;-.31,-4.74,;1.23,-4.79,;2.05,-3.48,;-.41,-6.27,;.86,-7.13,;-1.14,-7.63,;-1.64,-5.51,;-1.64,-7.05,;-2.97,-7.82,;-4.31,-7.05,;-4.31,-5.51,;-2.97,-4.74,;1.43,-.59,;.16,.27,;.27,1.81,;1.65,2.48,;2.93,1.62,;2.82,.09,)| Show InChI InChI=1S/C25H36N2/c1-5-6-21-27(4)25(23-15-11-8-12-16-23)19-17-24(18-20-25,26(2)3)22-13-9-7-10-14-22/h7-16H,5-6,17-21H2,1-4H3	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	1.55	n/a	n/a	n/a	n/a	n/a	n/a	7.4	n/a
GRUENENTHAL GMBH US Patent					Assay Description The compounds were examined with membranes of recombinant CHO-ORL 1 cells in a receptor binding assay with 3H-nociceptin/orphanin FQ. This test syste...				US Patent US9403767 (2016) BindingDB Entry DOI: 10.7270/Q23R0RSJ
					More data for this Ligand-Target Pair
Nociceptin receptor (Homo sapiens (Human))	BDBM239873 (US9403767, 29 | US9403767, 30) Show SMILES CN(C)C1(CCC(CC1)(N(C)C(=O)NCc1ccccc1)c1ccccc1)c1ccccc1 |(1.02,-11.24,;2.56,-11.19,;2.45,-12.73,;3.28,-9.83,;4.61,-9.06,;4.61,-7.52,;3.28,-6.75,;1.94,-7.52,;1.94,-9.06,;2.56,-5.39,;2.45,-3.85,;1.02,-5.34,;.2,-6.64,;.29,-3.98,;-1.25,-3.92,;-1.97,-2.56,;-3.51,-2.51,;-4.23,-1.15,;-3.42,.16,;-1.88,.1,;-1.15,-1.26,;4,-5.39,;3.18,-4.08,;3.91,-2.72,;5.45,-2.67,;6.26,-3.98,;5.54,-5.34,;4,-11.19,;5.54,-11.24,;6.26,-12.6,;5.45,-13.91,;3.91,-13.86,;3.18,-12.5,)| Show InChI InChI=1S/C29H35N3O/c1-31(2)28(25-15-9-5-10-16-25)19-21-29(22-20-28,26-17-11-6-12-18-26)32(3)27(33)30-23-24-13-7-4-8-14-24/h4-18H,19-23H2,1-3H3,(H,30,33)	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	1.60	n/a	n/a	n/a	n/a	n/a	n/a	7.4	n/a
GRUENENTHAL GMBH US Patent					Assay Description The compounds were examined with membranes of recombinant CHO-ORL 1 cells in a receptor binding assay with 3H-nociceptin/orphanin FQ. This test syste...				US Patent US9403767 (2016) BindingDB Entry DOI: 10.7270/Q23R0RSJ
					More data for this Ligand-Target Pair
Sodium-dependent dopamine transporter (Rattus norvegicus (rat))	BDBM50021226 (CHEMBL296602 | Indatraline | [3-(3,4-Dichloro-phen...) Show SMILES CNC1CC(c2ccccc12)c1ccc(Cl)c(Cl)c1 Show InChI InChI=1S/C16H15Cl2N/c1-19-16-9-13(11-4-2-3-5-12(11)16)10-6-7-14(17)15(18)8-10/h2-8,13,16,19H,9H2,1H3	Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	1.70	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
National Institute of Diabetes and Digestive and Kidney Diseases Curated by ChEMBL					Assay Description Binding affinity for DA transporter using [125I]RTI-55 in frozen rat caudate membranes				J Med Chem 47: 2624-34 (2004) Article DOI: 10.1021/jm0305873 BindingDB Entry DOI: 10.7270/Q2MK6DF4
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 2C (Rattus norvegicus (Rat))	BDBM50031942 ((6aR,9R)-4,6a,7-Trimethyl-4,6,6a,7,8,9-hexahydro-i...) Show SMILES CC[C@@H](CO)NC(=O)[C@H]1CN(C)[C@@H]2Cc3cn(C)c4cccc(C2=C1)c34 |r,c:24| Show InChI InChI=1S/C21H27N3O2/c1-4-15(12-25)22-21(26)14-8-17-16-6-5-7-18-20(16)13(10-23(18)2)9-19(17)24(3)11-14/h5-8,10,14-15,19,25H,4,9,11-12H2,1-3H3,(H,22,26)/t14-,15+,19-/m1/s1	PDB KEGG UniProtKB/SwissProt DrugBank GoogleScholar AffyNet	Purchase CHEMBL KEGG PC cid PC sid PDB UniChem Patents Similars	Article PubMed	1.80	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
NIH Curated by PDSP Ki Database									Circulation 102: 2836-41 (2000) Article DOI: 10.1161/01.cir.102.23.2836 BindingDB Entry DOI: 10.7270/Q2H70DD1
					More data for this Ligand-Target Pair
Mu-type opioid receptor (Homo sapiens (Human))	BDBM239884 (US9403767, 42) Show SMILES CN(C)C1(CCC(C)(CNC(=O)\C=C\c2ccccc2)CC1)c1cccc(F)c1 |(12.46,-4.05,;12.35,-2.52,;13.89,-2.57,;10.97,-1.84,;10.15,-.54,;8.61,-.59,;7.89,-1.95,;6.51,-1.27,;6.56,-2.72,;6.56,-4.26,;7.89,-5.03,;9.22,-4.26,;7.89,-6.57,;6.56,-7.34,;6.56,-8.88,;7.89,-9.65,;7.89,-11.19,;6.56,-11.96,;5.22,-11.19,;5.22,-9.65,;8.71,-3.26,;10.24,-3.2,;12.3,-1.07,;13.64,-1.84,;14.97,-1.07,;14.97,.47,;13.64,1.24,;13.64,2.78,;12.3,.47,)| Show InChI InChI=1S/C25H31FN2O/c1-24(19-27-23(29)13-12-20-8-5-4-6-9-20)14-16-25(17-15-24,28(2)3)21-10-7-11-22(26)18-21/h4-13,18H,14-17,19H2,1-3H3,(H,27,29)/b13-12+	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	1.80	-49.9	n/a	n/a	n/a	n/a	n/a	n/a	25
GRUENENTHAL GMBH US Patent					Assay Description The affinity to the human μ-opiate receptor was determined in a homogeneous preparation in microtiter plates. For this, dilution series of the res...				US Patent US9403767 (2016) BindingDB Entry DOI: 10.7270/Q23R0RSJ
					More data for this Ligand-Target Pair
Sodium-dependent dopamine transporter (Rattus norvegicus (rat))	BDBM50021226 (CHEMBL296602 | Indatraline | [3-(3,4-Dichloro-phen...) Show SMILES CNC1CC(c2ccccc12)c1ccc(Cl)c(Cl)c1 Show InChI InChI=1S/C16H15Cl2N/c1-19-16-9-13(11-4-2-3-5-12(11)16)10-6-7-14(17)15(18)8-10/h2-8,13,16,19H,9H2,1H3	Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	1.90	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
NIH Curated by PDSP Ki Database									Synapse 39: 32-41 (2001) Article DOI: 10.1002/1098-2396(20010101)39:1 BindingDB Entry DOI: 10.7270/Q2NV9GT3
					More data for this Ligand-Target Pair
Sodium-dependent serotonin transporter (Rattus norvegicus (rat))	BDBM50146040 ((1R,3S)-1-(3,4-Dichloro-phenyl)-3-methylamino-inda...) Show SMILES CN[C@H]1C[C@@H](c2ccc(O)cc12)c1ccc(Cl)c(Cl)c1 Show InChI InChI=1S/C16H15Cl2NO/c1-19-16-8-12(9-2-5-14(17)15(18)6-9)11-4-3-10(20)7-13(11)16/h2-7,12,16,19-20H,8H2,1H3/t12-,16+/m1/s1	PDB KEGG UniProtKB/SwissProt 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
National Institute of Diabetes and Digestive and Kidney Diseases Curated by ChEMBL					Assay Description Displacement of [125I]RTI-55 from serotonin transporter of frozen rat caudate membranes				J Med Chem 47: 2624-34 (2004) Article DOI: 10.1021/jm0305873 BindingDB Entry DOI: 10.7270/Q2MK6DF4
					More data for this Ligand-Target Pair
Sodium-dependent serotonin transporter (Rattus norvegicus (rat))	BDBM50146040 ((1R,3S)-1-(3,4-Dichloro-phenyl)-3-methylamino-inda...) Show SMILES CN[C@H]1C[C@@H](c2ccc(O)cc12)c1ccc(Cl)c(Cl)c1 Show InChI InChI=1S/C16H15Cl2NO/c1-19-16-8-12(9-2-5-14(17)15(18)6-9)11-4-3-10(20)7-13(11)16/h2-7,12,16,19-20H,8H2,1H3/t12-,16+/m1/s1	PDB KEGG UniProtKB/SwissProt 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
National Institute of Diabetes and Digestive and Kidney Diseases Curated by ChEMBL					Assay Description Reuptake inhibitory activity against Serotonin transporter				J Med Chem 47: 2624-34 (2004) Article DOI: 10.1021/jm0305873 BindingDB Entry DOI: 10.7270/Q2MK6DF4
					More data for this Ligand-Target Pair
Sodium-dependent dopamine transporter (Rattus norvegicus (rat))	BDBM50021226 (CHEMBL296602 | Indatraline | [3-(3,4-Dichloro-phen...) Show SMILES CNC1CC(c2ccccc12)c1ccc(Cl)c(Cl)c1 Show InChI InChI=1S/C16H15Cl2N/c1-19-16-9-13(11-4-2-3-5-12(11)16)10-6-7-14(17)15(18)8-10/h2-8,13,16,19H,9H2,1H3	Reactome pathway KEGG UniProtKB/SwissProt 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
National Institute of Diabetes and Digestive and Kidney Diseases Curated by ChEMBL					Assay Description Reuptake inhibitory activity against dopamine DA transporter				J Med Chem 47: 2624-34 (2004) Article DOI: 10.1021/jm0305873 BindingDB Entry DOI: 10.7270/Q2MK6DF4
					More data for this Ligand-Target Pair
Sodium-dependent dopamine transporter (Rattus norvegicus (rat))	BDBM50083215 ((+/-)-3-(4-{2-[Bis-(4-fluoro-phenyl)-methoxy]-ethy...) Show SMILES OC(CCN1CCN(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1)c1ccccc1 Show InChI InChI=1S/C28H32F2N2O2/c29-25-10-6-23(7-11-25)28(24-8-12-26(30)13-9-24)34-21-20-32-18-16-31(17-19-32)15-14-27(33)22-4-2-1-3-5-22/h1-13,27-28,33H,14-21H2	Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	2.10	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
National Institute of Diabetes and Digestive and Kidney Diseases Curated by ChEMBL					Assay Description Binding affinity for dopamine transporter				J Med Chem 45: 1321-9 (2002) BindingDB Entry DOI: 10.7270/Q2K073KD
					More data for this Ligand-Target Pair
Sodium-dependent dopamine transporter (Rattus norvegicus (rat))	BDBM50005572 ((3S,8R)-3-(4-Amino-phenyl)-8-methyl-8-aza-bicyclo[...) Show SMILES COC(=O)C1C2CC[C@H](C[C@@H]1c1ccc(N)cc1)N2C |TLB:19:18:4.10.9:6.7| Show InChI InChI=1S/C16H22N2O2/c1-18-12-7-8-14(18)15(16(19)20-2)13(9-12)10-3-5-11(17)6-4-10/h3-6,12-15H,7-9,17H2,1-2H3/t12-,13-,14?,15?/m1/s1	Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	2.15	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
NIH Curated by PDSP Ki Database									Synapse 39: 32-41 (2001) Article DOI: 10.1002/1098-2396(20010101)39:1 BindingDB Entry DOI: 10.7270/Q2NV9GT3
					More data for this Ligand-Target Pair
Mu-type opioid receptor (Homo sapiens (Human))	BDBM239873 (US9403767, 29 | US9403767, 30) Show SMILES CN(C)C1(CCC(CC1)(N(C)C(=O)NCc1ccccc1)c1ccccc1)c1ccccc1 |(1.02,-11.24,;2.56,-11.19,;2.45,-12.73,;3.28,-9.83,;4.61,-9.06,;4.61,-7.52,;3.28,-6.75,;1.94,-7.52,;1.94,-9.06,;2.56,-5.39,;2.45,-3.85,;1.02,-5.34,;.2,-6.64,;.29,-3.98,;-1.25,-3.92,;-1.97,-2.56,;-3.51,-2.51,;-4.23,-1.15,;-3.42,.16,;-1.88,.1,;-1.15,-1.26,;4,-5.39,;3.18,-4.08,;3.91,-2.72,;5.45,-2.67,;6.26,-3.98,;5.54,-5.34,;4,-11.19,;5.54,-11.24,;6.26,-12.6,;5.45,-13.91,;3.91,-13.86,;3.18,-12.5,)| Show InChI InChI=1S/C29H35N3O/c1-31(2)28(25-15-9-5-10-16-25)19-21-29(22-20-28,26-17-11-6-12-18-26)32(3)27(33)30-23-24-13-7-4-8-14-24/h4-18H,19-23H2,1-3H3,(H,30,33)	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	2.20	-49.4	n/a	n/a	n/a	n/a	n/a	n/a	25
GRUENENTHAL GMBH US Patent					Assay Description The affinity to the human μ-opiate receptor was determined in a homogeneous preparation in microtiter plates. For this, dilution series of the res...				US Patent US9403767 (2016) BindingDB Entry DOI: 10.7270/Q23R0RSJ
					More data for this Ligand-Target Pair
Sodium-dependent dopamine transporter (Rattus norvegicus (rat))	BDBM50110814 ((+/-)-1-(4-{2-[Bis-(4-fluoro-phenyl)-methoxy]-ethy...) Show SMILES OC(CN1CCN(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1)Cc1ccccc1 Show InChI InChI=1S/C28H32F2N2O2/c29-25-10-6-23(7-11-25)28(24-8-12-26(30)13-9-24)34-19-18-31-14-16-32(17-15-31)21-27(33)20-22-4-2-1-3-5-22/h1-13,27-28,33H,14-21H2	Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	2.30	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
National Institute of Diabetes and Digestive and Kidney Diseases Curated by ChEMBL					Assay Description Binding affinity for dopamine transporter				J Med Chem 45: 1321-9 (2002) BindingDB Entry DOI: 10.7270/Q2K073KD
					More data for this Ligand-Target Pair
Sodium-dependent dopamine transporter (Rattus norvegicus (rat))	BDBM22172 ((2S)-1-{4-[2-(diphenylmethoxy)ethyl]piperazin-1-yl...) Show SMILES O[C@H](CN1CCN(CCOC(c2ccccc2)c2ccccc2)CC1)Cc1ccccc1 |r| Show InChI InChI=1S/C28H34N2O2/c31-27(22-24-10-4-1-5-11-24)23-30-18-16-29(17-19-30)20-21-32-28(25-12-6-2-7-13-25)26-14-8-3-9-15-26/h1-15,27-28,31H,16-23H2/t27-/m0/s1	Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	2.30	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
National Institute of Diabetes and Digestive and Kidney Diseases Curated by ChEMBL					Assay Description Binding affinity for dopamine transporter				J Med Chem 45: 1321-9 (2002) BindingDB Entry DOI: 10.7270/Q2K073KD
					More data for this Ligand-Target Pair
Sodium-dependent serotonin transporter (Rattus norvegicus (rat))	BDBM25870 (1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-1,3...) Show SMILES CN(C)CCCC1(OCc2cc(ccc12)C#N)c1ccc(F)cc1 Show InChI InChI=1S/C20H21FN2O/c1-23(2)11-3-10-20(17-5-7-18(21)8-6-17)19-9-4-15(13-22)12-16(19)14-24-20/h4-9,12H,3,10-11,14H2,1-2H3	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	2.40	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
NIH Curated by PDSP Ki Database									Synapse 39: 32-41 (2001) Article DOI: 10.1002/1098-2396(20010101)39:1 BindingDB Entry DOI: 10.7270/Q2NV9GT3
					More data for this Ligand-Target Pair				3D Structure (crystal)
Nociceptin receptor (Homo sapiens (Human))	BDBM239923 (US9403767, 101 | US9403767, 102) Show SMILES CN(C)C1(CCC(CC1)(N(C)Cc1ccn(C)n1)c1ccccc1)c1ccccc1 |(-.13,-15.77,;.49,-14.36,;1.83,-15.13,;-.41,-13.12,;-.52,-11.58,;-1.91,-10.91,;-3.18,-11.77,;-3.07,-13.3,;-1.69,-13.98,;-4.09,-10.52,;-5.42,-9.75,;-3.46,-9.11,;-4.37,-7.87,;-5.91,-7.87,;-6.38,-6.4,;-5.14,-5.5,;-5.14,-3.96,;-3.89,-6.4,;-4.72,-11.82,;-5.44,-13.18,;-6.98,-13.23,;-7.8,-11.93,;-7.08,-10.57,;-5.54,-10.52,;1.13,-13.06,;1.85,-11.7,;3.39,-11.65,;4.2,-12.96,;3.48,-14.32,;1.94,-14.37,)| Show InChI InChI=1S/C26H34N4/c1-28(2)25(22-11-7-5-8-12-22)16-18-26(19-17-25,23-13-9-6-10-14-23)29(3)21-24-15-20-30(4)27-24/h5-15,20H,16-19,21H2,1-4H3	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	2.45	n/a	n/a	n/a	n/a	n/a	n/a	7.4	n/a
GRUENENTHAL GMBH US Patent					Assay Description The compounds were examined with membranes of recombinant CHO-ORL 1 cells in a receptor binding assay with 3H-nociceptin/orphanin FQ. This test syste...				US Patent US9403767 (2016) BindingDB Entry DOI: 10.7270/Q23R0RSJ
					More data for this Ligand-Target Pair
Nociceptin receptor (Homo sapiens (Human))	BDBM239865 (US9403767, 18) Show SMILES CN(C)C1(CCC(C)(CNS(=O)(=O)c2ccc(Cl)cc2)CC1)c1ccccc1 |(4.12,-11.51,;4.65,-10.06,;6.16,-9.79,;3.66,-8.88,;4.99,-8.11,;4.99,-6.57,;3.66,-5.8,;2.67,-4.62,;4.65,-4.62,;4.12,-3.17,;5.11,-1.99,;3.93,-1,;6.29,-2.98,;6.1,-.81,;5.57,.63,;6.56,1.81,;8.08,1.55,;9.07,2.73,;8.61,.1,;7.62,-1.08,;2.32,-6.57,;2.32,-8.11,;2.67,-10.06,;3.19,-11.51,;2.2,-12.69,;.69,-12.42,;.16,-10.97,;1.15,-9.79,)| Show InChI InChI=1S/C22H29ClN2O2S/c1-21(17-24-28(26,27)20-11-9-19(23)10-12-20)13-15-22(16-14-21,25(2)3)18-7-5-4-6-8-18/h4-12,24H,13-17H2,1-3H3	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	2.70	n/a	n/a	n/a	n/a	n/a	n/a	7.4	n/a
GRUENENTHAL GMBH US Patent					Assay Description The compounds were examined with membranes of recombinant CHO-ORL 1 cells in a receptor binding assay with 3H-nociceptin/orphanin FQ. This test syste...				US Patent US9403767 (2016) BindingDB Entry DOI: 10.7270/Q23R0RSJ
					More data for this Ligand-Target Pair
Norepinephrine transporter (RAT)	BDBM50005536 (42-548 | 5-(4-Chloro-phenyl)-2,5-dihydro-3H-imidaz...) Show SMILES OC1(N2CCN=C2c2ccccc12)c1ccc(Cl)cc1 |c:5| Show InChI InChI=1S/C16H13ClN2O/c17-12-7-5-11(6-8-12)16(20)14-4-2-1-3-13(14)15-18-9-10-19(15)16/h1-8,20H,9-10H2	UniProtKB/TrEMBL GoogleScholar AffyNet	Purchase CHEMBL DrugBank PC cid PC sid PDB UniChem Patents Similars	Article PubMed	2.88	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
NIH Curated by PDSP Ki Database									Synapse 39: 32-41 (2001) Article DOI: 10.1002/1098-2396(20010101)39:1 BindingDB Entry DOI: 10.7270/Q2NV9GT3
					More data for this Ligand-Target Pair
Sodium-dependent serotonin transporter (Rattus norvegicus (rat))	BDBM50021213 (1-(3,4-Dichloro-phenyl)-3-methylamino-indan-5-ol |...) Show SMILES CNC1CC(c2ccc(O)cc12)c1ccc(Cl)c(Cl)c1 Show InChI InChI=1S/C16H15Cl2NO/c1-19-16-8-12(9-2-5-14(17)15(18)6-9)11-4-3-10(20)7-13(11)16/h2-7,12,16,19-20H,8H2,1H3	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
National Institute of Diabetes and Digestive and Kidney Diseases Curated by ChEMBL					Assay Description Displacement of [125I]RTI-55 from serotonin transporter of frozen rat caudate membranes				J Med Chem 47: 2624-34 (2004) Article DOI: 10.1021/jm0305873 BindingDB Entry DOI: 10.7270/Q2MK6DF4
					More data for this Ligand-Target Pair
Sodium-dependent serotonin transporter (Rattus norvegicus (rat))	BDBM50021226 (CHEMBL296602 | Indatraline | [3-(3,4-Dichloro-phen...) Show SMILES CNC1CC(c2ccccc12)c1ccc(Cl)c(Cl)c1 Show InChI InChI=1S/C16H15Cl2N/c1-19-16-9-13(11-4-2-3-5-12(11)16)10-6-7-14(17)15(18)8-10/h2-8,13,16,19H,9H2,1H3	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
National Institute of Diabetes and Digestive and Kidney Diseases Curated by ChEMBL					Assay Description Reuptake inhibitory activity against Serotonin transporter				J Med Chem 47: 2624-34 (2004) Article DOI: 10.1021/jm0305873 BindingDB Entry DOI: 10.7270/Q2MK6DF4
					More data for this Ligand-Target Pair
Sodium-dependent dopamine transporter (Rattus norvegicus (rat))	BDBM50146040 ((1R,3S)-1-(3,4-Dichloro-phenyl)-3-methylamino-inda...) Show SMILES CN[C@H]1C[C@@H](c2ccc(O)cc12)c1ccc(Cl)c(Cl)c1 Show InChI InChI=1S/C16H15Cl2NO/c1-19-16-8-12(9-2-5-14(17)15(18)6-9)11-4-3-10(20)7-13(11)16/h2-7,12,16,19-20H,8H2,1H3/t12-,16+/m1/s1	Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
National Institute of Diabetes and Digestive and Kidney Diseases Curated by ChEMBL					Assay Description Reuptake inhibitory activity against dopamine DA transporter				J Med Chem 47: 2624-34 (2004) Article DOI: 10.1021/jm0305873 BindingDB Entry DOI: 10.7270/Q2MK6DF4
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 2B (Homo sapiens (Human))	BDBM50027065 ((5'alpha)-12'-hydroxy-2'-methyl-5'-(phenylmethyl)e...) Show SMILES CN1C[C@@H](C=C2[C@H]1Cc1c[nH]c3cccc2c13)C(=O)N[C@]1(C)O[C@@]2(O)[C@@H]3CCCN3C(=O)[C@H](Cc3ccccc3)N2C1=O |r,c:4| Show InChI InChI=1S/C33H35N5O5/c1-32(35-29(39)21-15-23-22-10-6-11-24-28(22)20(17-34-24)16-25(23)36(2)18-21)31(41)38-26(14-19-8-4-3-5-9-19)30(40)37-13-7-12-27(37)33(38,42)43-32/h3-6,8-11,15,17,21,25-27,34,42H,7,12-14,16,18H2,1-2H3,(H,35,39)/t21-,25-,26+,27+,32-,33+/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase DrugBank KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
NIH Curated by PDSP Ki Database									Circulation 102: 2836-41 (2000) Article DOI: 10.1161/01.cir.102.23.2836 BindingDB Entry DOI: 10.7270/Q2H70DD1
					More data for this Ligand-Target Pair
Mu-type opioid receptor (Homo sapiens (Human))	BDBM239947 (US9403767, C-2) Show SMILES CN(C)C1(CCC(O)(CC1)c1ccccc1)c1ccc(C)cc1 |(-.18,-1.04,;1.33,-.77,;1.86,.68,;2.32,-1.95,;3.66,-2.72,;3.66,-4.26,;2.32,-5.03,;3.05,-6.39,;.99,-4.26,;.99,-2.72,;1.6,-6.39,;2.42,-7.7,;1.69,-9.06,;.15,-9.11,;-.66,-7.8,;.06,-6.44,;3.31,-.77,;2.79,.68,;3.78,1.86,;5.29,1.59,;6.28,2.77,;5.82,.14,;4.83,-1.04,)| Show InChI InChI=1S/C21H27NO/c1-17-9-11-18(12-10-17)20(22(2)3)13-15-21(23,16-14-20)19-7-5-4-6-8-19/h4-12,23H,13-16H2,1-3H3	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	3	-48.6	n/a	n/a	n/a	n/a	n/a	n/a	25
GRUENENTHAL GMBH US Patent					Assay Description The affinity to the human μ-opiate receptor was determined in a homogeneous preparation in microtiter plates. For this, dilution series of the res...				US Patent US9403767 (2016) BindingDB Entry DOI: 10.7270/Q23R0RSJ
					More data for this Ligand-Target Pair
Sodium-dependent dopamine transporter (Rattus norvegicus (rat))	BDBM22169 ((1R)-3-(4-{2-[bis(4-fluorophenyl)methoxy]ethyl}pip...) Show SMILES O[C@H](CCN1CCN(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1)c1ccccc1 |r| Show InChI InChI=1S/C28H32F2N2O2/c29-25-10-6-23(7-11-25)28(24-8-12-26(30)13-9-24)34-21-20-32-18-16-31(17-19-32)15-14-27(33)22-4-2-1-3-5-22/h1-13,27-28,33H,14-21H2/t27-/m1/s1	Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
National Institute of Diabetes and Digestive and Kidney Diseases Curated by ChEMBL					Assay Description Binding affinity for dopamine transporter				J Med Chem 45: 1321-9 (2002) BindingDB Entry DOI: 10.7270/Q2K073KD
					More data for this Ligand-Target Pair
Sodium-dependent serotonin transporter (Rattus norvegicus (rat))	BDBM50021226 (CHEMBL296602 | Indatraline | [3-(3,4-Dichloro-phen...) Show SMILES CNC1CC(c2ccccc12)c1ccc(Cl)c(Cl)c1 Show InChI InChI=1S/C16H15Cl2N/c1-19-16-9-13(11-4-2-3-5-12(11)16)10-6-7-14(17)15(18)8-10/h2-8,13,16,19H,9H2,1H3	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	3.10	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
NIH Curated by PDSP Ki Database									Synapse 39: 32-41 (2001) Article DOI: 10.1002/1098-2396(20010101)39:1 BindingDB Entry DOI: 10.7270/Q2NV9GT3
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 2B (Homo sapiens (Human))	BDBM50001915 (1-(3-chlorophenyl)piperazine | CHEMBL478 | m-Chlor...) Show SMILES Clc1cccc(c1)N1CCNCC1 Show InChI InChI=1S/C10H13ClN2/c11-9-2-1-3-10(8-9)13-6-4-12-5-7-13/h1-3,8,12H,4-7H2	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL KEGG PC cid PC sid UniChem Patents Similars	Article PubMed	3.20	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
NIH Curated by PDSP Ki Database									Circulation 102: 2836-41 (2000) Article DOI: 10.1161/01.cir.102.23.2836 BindingDB Entry DOI: 10.7270/Q2H70DD1
					More data for this Ligand-Target Pair

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