Compile Data Set for Download or QSAR

Found 144 hits with Last Name = 'coe' 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
Sodium-dependent serotonin transporter (Rattus norvegicus (rat))	BDBM50110577 (2-(2-((dimethylamino)methyl)phenylthio)-5-iodoanil...) Show SMILES CN(C)Cc1ccccc1Sc1ccc(I)cc1N Show InChI InChI=1S/C15H17IN2S/c1-18(2)10-11-5-3-4-6-14(11)19-15-8-7-12(16)9-13(15)17/h3-9H,10,17H2,1-2H3	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	0.0130	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Pennsylvania Curated by ChEMBL					Assay Description In vitro binding affinity of the compound in LLC-PK1 cells by SERT binding assay by using [125I]-IDAM as a radioligand				J Med Chem 45: 4716-23 (2002) BindingDB Entry DOI: 10.7270/Q23N22RJ
					More data for this Ligand-Target Pair
Estrogen receptor beta (Homo sapiens (Human))	BDBM17292 ((1S,10R,11S,14S,15S)-15-methyltetracyclo[8.7.0.0^{...) Show SMILES [H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@]1([H])c3ccc(O)cc3CC[C@@]21[H] Show InChI InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17+,18+/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	PDB US Patent	0.0150	n/a	n/a	n/a	n/a	n/a	n/a	7.5	n/a
Donesta Bioscience B.V. US Patent					Assay Description The method employed was adapted from the scientific literature and described in detail by Osbourn et al. (1993, Biochemistry, 32, 6229-6236). Recombi...				US Patent US9561238 (2017) BindingDB Entry DOI: 10.7270/Q2B56MR1
					More data for this Ligand-Target Pair				3D Structure (crystal)
Estrogen receptor beta (Homo sapiens (Human))	BDBM17292 ((1S,10R,11S,14S,15S)-15-methyltetracyclo[8.7.0.0^{...) Show SMILES [H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@]1([H])c3ccc(O)cc3CC[C@@]21[H] Show InChI InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17+,18+/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	PDB US Patent	0.0150	-61.8	n/a	n/a	n/a	n/a	n/a	7.5	25
PANTARHEI BIOSCIENCE B.V. US Patent					Assay Description The method employed was adapted from the scientific literature and described in detail by Osbourn et al. (1993, Biochemistry, 32, 6229-6236). Recombi...				US Patent US9034854 (2015) BindingDB Entry DOI: 10.7270/Q2W66JJT
					More data for this Ligand-Target Pair				3D Structure (crystal)
Estrogen receptor beta (Homo sapiens (Human))	BDBM17292 ((1S,10R,11S,14S,15S)-15-methyltetracyclo[8.7.0.0^{...) Show SMILES [H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@]1([H])c3ccc(O)cc3CC[C@@]21[H] Show InChI InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17+,18+/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	PDB US Patent	0.0150	-61.8	n/a	n/a	n/a	n/a	n/a	7.5	25
Pantarhei Bioscience B.V. US Patent					Assay Description The method employed was adapted from the scientific literature and described in detail by Osboum et al. (1993, Biochemistry, 32, 6229-6236). Recombin...				US Patent US9040509 (2015) BindingDB Entry DOI: 10.7270/Q2Z036WK
					More data for this Ligand-Target Pair				3D Structure (crystal)
Estrogen receptor beta (Homo sapiens (Human))	BDBM158504 (US9034854, EE | US9040509, EE | US9561238, EE) Show SMILES CC12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1CC[C@@]2(O)C#C Show InChI InChI=1S/C20H24O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,5,7,12,16-18,21-22H,4,6,8-11H2,2H3/t16-,17-,18+,19?,20+/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid UniChem Similars	US Patent	0.0250	n/a	n/a	n/a	n/a	n/a	n/a	7.5	n/a
Donesta Bioscience B.V. US Patent					Assay Description The method employed was adapted from the scientific literature and described in detail by Osbourn et al. (1993, Biochemistry, 32, 6229-6236). Recombi...				US Patent US9561238 (2017) BindingDB Entry DOI: 10.7270/Q2B56MR1
					More data for this Ligand-Target Pair
Estrogen receptor beta (Homo sapiens (Human))	BDBM158504 (US9034854, EE | US9040509, EE | US9561238, EE) Show SMILES CC12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1CC[C@@]2(O)C#C Show InChI InChI=1S/C20H24O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,5,7,12,16-18,21-22H,4,6,8-11H2,2H3/t16-,17-,18+,19?,20+/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid UniChem Similars	US Patent	0.0250	-60.5	n/a	n/a	n/a	n/a	n/a	7.5	25
PANTARHEI BIOSCIENCE B.V. US Patent					Assay Description The method employed was adapted from the scientific literature and described in detail by Osbourn et al. (1993, Biochemistry, 32, 6229-6236). Recombi...				US Patent US9034854 (2015) BindingDB Entry DOI: 10.7270/Q2W66JJT
					More data for this Ligand-Target Pair
Estrogen receptor beta (Homo sapiens (Human))	BDBM158504 (US9034854, EE | US9040509, EE | US9561238, EE) Show SMILES CC12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1CC[C@@]2(O)C#C Show InChI InChI=1S/C20H24O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,5,7,12,16-18,21-22H,4,6,8-11H2,2H3/t16-,17-,18+,19?,20+/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid UniChem Similars	US Patent	0.0250	-60.5	n/a	n/a	n/a	n/a	n/a	7.5	25
Pantarhei Bioscience B.V. US Patent					Assay Description The method employed was adapted from the scientific literature and described in detail by Osboum et al. (1993, Biochemistry, 32, 6229-6236). Recombin...				US Patent US9040509 (2015) BindingDB Entry DOI: 10.7270/Q2Z036WK
					More data for this Ligand-Target Pair
Sodium-dependent serotonin transporter (Rattus norvegicus (rat))	BDBM50119550 (5-Chloro-2-(2-dimethylaminomethyl-phenylsulfanyl)-...) Show SMILES CN(C)Cc1ccccc1Sc1cc(F)c(Cl)cc1N Show InChI InChI=1S/C15H16ClFN2S/c1-19(2)9-10-5-3-4-6-14(10)20-15-8-12(17)11(16)7-13(15)18/h3-8H,9,18H2,1-2H3	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents	PubMed	0.0500	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Pennsylvania Curated by ChEMBL					Assay Description In vitro binding affinity of the compound in LLC-PK1 cells by SERT binding assay by using [125I]-IDAM as a radioligand				J Med Chem 45: 4716-23 (2002) BindingDB Entry DOI: 10.7270/Q23N22RJ
					More data for this Ligand-Target Pair
Sodium-dependent serotonin transporter (Rattus norvegicus (rat))	BDBM50073436 ((2-(2-((dimethylamino)methyl)phenylthio)-5-iodophe...) Show SMILES CN(C)Cc1ccccc1Sc1ccc(I)cc1CO Show InChI InChI=1S/C16H18INOS/c1-18(2)10-12-5-3-4-6-15(12)20-16-8-7-14(17)9-13(16)11-19/h3-9,19H,10-11H2,1-2H3	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	0.0970	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Pennsylvania Curated by ChEMBL					Assay Description In vitro binding affinity of the compound in LLC-PK1 cells by SERT binding assay by using [125I]-IDAM as a radioligand				J Med Chem 45: 4716-23 (2002) BindingDB Entry DOI: 10.7270/Q23N22RJ
					More data for this Ligand-Target Pair
Adenosine receptor A1 (BOVINE)	BDBM50062852 (8-Cyclopentyl-3-(3-fluoro-propyl)-1-propyl-3,7-dih...) Show SMILES CCCn1c(=O)n(CCCF)c2nc([nH]c2c1=O)C1CCCC1 Show InChI InChI=1S/C16H23FN4O2/c1-2-9-21-15(22)12-14(20(16(21)23)10-5-8-17)19-13(18-12)11-6-3-4-7-11/h11H,2-10H2,1H3,(H,18,19)	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	0.180	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Forschungszentrum Jülich GmbH Curated by ChEMBL					Assay Description In vitro binding affinity for Adenosine A1 receptor of bovine cortex				J Med Chem 45: 5150-6 (2002) BindingDB Entry DOI: 10.7270/Q21J993X
					More data for this Ligand-Target Pair
Estrogen receptor (Homo sapiens (Human))	BDBM17292 ((1S,10R,11S,14S,15S)-15-methyltetracyclo[8.7.0.0^{...) Show SMILES [H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@]1([H])c3ccc(O)cc3CC[C@@]21[H] Show InChI InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17+,18+/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	PDB US Patent	0.210	-55.2	n/a	n/a	n/a	n/a	n/a	7.5	25
PANTARHEI BIOSCIENCE B.V. US Patent					Assay Description The method employed was adapted from the scientific literature and described in detail by Osbourn et al. (1993, Biochemistry, 32, 6229-6236). Recombi...				US Patent US9034854 (2015) BindingDB Entry DOI: 10.7270/Q2W66JJT
					More data for this Ligand-Target Pair				3D Structure (crystal)
Estrogen receptor (Homo sapiens (Human))	BDBM17292 ((1S,10R,11S,14S,15S)-15-methyltetracyclo[8.7.0.0^{...) Show SMILES [H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@]1([H])c3ccc(O)cc3CC[C@@]21[H] Show InChI InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17+,18+/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	PDB US Patent	0.210	n/a	n/a	n/a	n/a	n/a	n/a	7.5	n/a
Donesta Bioscience B.V. US Patent					Assay Description The method employed was adapted from the scientific literature and described in detail by Osbourn et al. (1993, Biochemistry, 32, 6229-6236). Recombi...				US Patent US9561238 (2017) BindingDB Entry DOI: 10.7270/Q2B56MR1
					More data for this Ligand-Target Pair				3D Structure (crystal)
Estrogen receptor (Homo sapiens (Human))	BDBM17292 ((1S,10R,11S,14S,15S)-15-methyltetracyclo[8.7.0.0^{...) Show SMILES [H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@]1([H])c3ccc(O)cc3CC[C@@]21[H] Show InChI InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17+,18+/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	PDB US Patent	0.210	-55.2	n/a	n/a	n/a	n/a	n/a	7.5	25
Pantarhei Bioscience B.V. US Patent					Assay Description The method employed was adapted from the scientific literature and described in detail by Osboum et al. (1993, Biochemistry, 32, 6229-6236). Recombin...				US Patent US9040509 (2015) BindingDB Entry DOI: 10.7270/Q2Z036WK
					More data for this Ligand-Target Pair				3D Structure (crystal)
Estrogen receptor (Homo sapiens (Human))	BDBM158504 (US9034854, EE | US9040509, EE | US9561238, EE) Show SMILES CC12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1CC[C@@]2(O)C#C Show InChI InChI=1S/C20H24O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,5,7,12,16-18,21-22H,4,6,8-11H2,2H3/t16-,17-,18+,19?,20+/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid UniChem Similars	US Patent	0.230	n/a	n/a	n/a	n/a	n/a	n/a	7.5	n/a
Donesta Bioscience B.V. US Patent					Assay Description The method employed was adapted from the scientific literature and described in detail by Osbourn et al. (1993, Biochemistry, 32, 6229-6236). Recombi...				US Patent US9561238 (2017) BindingDB Entry DOI: 10.7270/Q2B56MR1
					More data for this Ligand-Target Pair
Estrogen receptor (Homo sapiens (Human))	BDBM158504 (US9034854, EE | US9040509, EE | US9561238, EE) Show SMILES CC12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1CC[C@@]2(O)C#C Show InChI InChI=1S/C20H24O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,5,7,12,16-18,21-22H,4,6,8-11H2,2H3/t16-,17-,18+,19?,20+/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid UniChem Similars	US Patent	0.230	-55.0	n/a	n/a	n/a	n/a	n/a	7.5	25
Pantarhei Bioscience B.V. US Patent					Assay Description The method employed was adapted from the scientific literature and described in detail by Osboum et al. (1993, Biochemistry, 32, 6229-6236). Recombin...				US Patent US9040509 (2015) BindingDB Entry DOI: 10.7270/Q2Z036WK
					More data for this Ligand-Target Pair
Estrogen receptor (Homo sapiens (Human))	BDBM158504 (US9034854, EE | US9040509, EE | US9561238, EE) Show SMILES CC12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1CC[C@@]2(O)C#C Show InChI InChI=1S/C20H24O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,5,7,12,16-18,21-22H,4,6,8-11H2,2H3/t16-,17-,18+,19?,20+/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid UniChem Similars	US Patent	0.230	-55.0	n/a	n/a	n/a	n/a	n/a	7.5	25
PANTARHEI BIOSCIENCE B.V. US Patent					Assay Description The method employed was adapted from the scientific literature and described in detail by Osbourn et al. (1993, Biochemistry, 32, 6229-6236). Recombi...				US Patent US9034854 (2015) BindingDB Entry DOI: 10.7270/Q2W66JJT
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50210579 ((2S,5S,8S,11R,13S,14S,17S,20S,23S)-23-amino-2-benz...) Show SMILES CC(C)C[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CCC(O)=O)[C@@H](O)C[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(O)=O Show InChI InChI=1S/C44H69N7O15/c1-22(2)17-29(47-42(63)31(21-36(57)58)49-41(62)30(18-23(3)4)48-39(60)27(45)13-15-34(53)54)33(52)19-25(7)38(59)51-37(24(5)6)43(64)46-28(14-16-35(55)56)40(61)50-32(44(65)66)20-26-11-9-8-10-12-26/h8-12,22-25,27-33,37,52H,13-21,45H2,1-7H3,(H,46,64)(H,47,63)(H,48,60)(H,49,62)(H,50,61)(H,51,59)(H,53,54)(H,55,56)(H,57,58)(H,65,66)/t25-,27+,28+,29+,30+,31+,32+,33+,37+/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid UniChem Similars	MMDB Article PubMed	0.310	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Instituto de Biologia Experimental e Tecnol£gica Curated by ChEMBL					Assay Description Inhibition of active BACE1 (unknown origin)				J Med Chem 58: 5408-18 (2015) Article DOI: 10.1021/acs.jmedchem.5b00658 BindingDB Entry DOI: 10.7270/Q2HX1FDQ
					More data for this Ligand-Target Pair
Sodium-dependent serotonin transporter (Rattus norvegicus (rat))	BDBM50091095 (2-(2-Dimethylaminomethyl-phenylsulfanyl)-5-methoxy...) Show SMILES COc1ccc(Sc2ccccc2CN(C)C)c(N)c1 Show InChI InChI=1S/C16H20N2OS/c1-18(2)11-12-6-4-5-7-15(12)20-16-9-8-13(19-3)10-14(16)17/h4-10H,11,17H2,1-3H3	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	1.10	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Pennsylvania Curated by ChEMBL					Assay Description In vitro binding affinity of the compound in LLC-PK1 cells by SERT binding assay by using [125I]-IDAM as a radioligand				J Med Chem 45: 4716-23 (2002) BindingDB Entry DOI: 10.7270/Q23N22RJ
					More data for this Ligand-Target Pair
Sodium-dependent serotonin transporter (Rattus norvegicus (rat))	BDBM50119548 (2-(2-Dimethylaminomethyl-phenylsulfanyl)-5-fluorom...) Show SMILES CN(C)Cc1ccccc1Sc1ccc(CF)cc1N Show InChI InChI=1S/C16H19FN2S/c1-19(2)11-13-5-3-4-6-15(13)20-16-8-7-12(10-17)9-14(16)18/h3-9H,10-11,18H2,1-2H3	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	1.10	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Pennsylvania Curated by ChEMBL					Assay Description In vitro binding affinity of the compound in LLC-PK1 cells by SERT binding assay by using [125I]-IDAM as a radioligand				J Med Chem 45: 4716-23 (2002) BindingDB Entry DOI: 10.7270/Q23N22RJ
					More data for this Ligand-Target Pair
Sodium-dependent serotonin transporter (Rattus norvegicus (rat))	BDBM50110788 (2-(2-((dimethylamino)methyl)phenylthio)-5-methylan...) Show SMILES CN(C)Cc1ccccc1Sc1ccc(C)cc1N Show InChI InChI=1S/C16H20N2S/c1-12-8-9-16(14(17)10-12)19-15-7-5-4-6-13(15)11-18(2)3/h4-10H,11,17H2,1-3H3	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	1.10	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Pennsylvania Curated by ChEMBL					Assay Description In vitro binding affinity of the compound in LLC-PK1 cells by SERT binding assay by using [125I]-IDAM as a radioligand				J Med Chem 45: 4716-23 (2002) BindingDB Entry DOI: 10.7270/Q23N22RJ
					More data for this Ligand-Target Pair
Sodium-dependent serotonin transporter (Rattus norvegicus (rat))	BDBM50091097 (3-Amino-4-(2-dimethylaminomethyl-phenylsulfanyl)-b...) Show SMILES CN(C)Cc1ccccc1Sc1ccc(cc1N)C#N Show InChI InChI=1S/C16H17N3S/c1-19(2)11-13-5-3-4-6-15(13)20-16-8-7-12(10-17)9-14(16)18/h3-9H,11,18H2,1-2H3	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	1.10	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Pennsylvania Curated by ChEMBL					Assay Description In vitro binding affinity of the compound in LLC-PK1 cells by SERT binding assay by using [125I]-IDAM as a radioligand				J Med Chem 45: 4716-23 (2002) BindingDB Entry DOI: 10.7270/Q23N22RJ
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50210579 ((2S,5S,8S,11R,13S,14S,17S,20S,23S)-23-amino-2-benz...) Show SMILES CC(C)C[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CCC(O)=O)[C@@H](O)C[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(O)=O Show InChI InChI=1S/C44H69N7O15/c1-22(2)17-29(47-42(63)31(21-36(57)58)49-41(62)30(18-23(3)4)48-39(60)27(45)13-15-34(53)54)33(52)19-25(7)38(59)51-37(24(5)6)43(64)46-28(14-16-35(55)56)40(61)50-32(44(65)66)20-26-11-9-8-10-12-26/h8-12,22-25,27-33,37,52H,13-21,45H2,1-7H3,(H,46,64)(H,47,63)(H,48,60)(H,49,62)(H,50,61)(H,51,59)(H,53,54)(H,55,56)(H,57,58)(H,65,66)/t25-,27+,28+,29+,30+,31+,32+,33+,37+/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid UniChem Similars	MMDB Article PubMed	1.20	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Instituto de Biologia Experimental e Tecnol£gica Curated by ChEMBL					Assay Description Inhibition of human recombinant BACE1 using Mca-SEVNLDAEFK-DNP substrate assessed as substrate hydrolysis after 2 hrs by HPLC-FLU analysis				J Med Chem 58: 5408-18 (2015) Article DOI: 10.1021/acs.jmedchem.5b00658 BindingDB Entry DOI: 10.7270/Q2HX1FDQ
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM16047 ((4S)-4-[(2S)-2-[(2R,4S,5S)-5-[(2S)-2-[(2S)-2-[(4S)...) Show SMILES CC(C)C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](N)CCC(O)=O)C(C)C)[C@@H](O)C[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(O)=O |r| Show InChI InChI=1S/C41H64N8O14/c1-20(2)16-27(46-39(60)28(19-31(43)51)47-40(61)34(21(3)4)49-37(58)25(42)12-14-32(52)53)30(50)17-22(5)35(56)44-23(6)36(57)45-26(13-15-33(54)55)38(59)48-29(41(62)63)18-24-10-8-7-9-11-24/h7-11,20-23,25-30,34,50H,12-19,42H2,1-6H3,(H2,43,51)(H,44,56)(H,45,57)(H,46,60)(H,47,61)(H,48,59)(H,49,58)(H,52,53)(H,54,55)(H,62,63)/t22-,23+,25+,26+,27+,28+,29+,30+,34+/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE MMDB PC cid PC sid PDB UniChem Patents Similars	MMDB PDB Article PubMed	1.40	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Instituto de Biologia Experimental e Tecnol£gica Curated by ChEMBL					Assay Description Inhibition of active BACE1 (unknown origin)				J Med Chem 58: 5408-18 (2015) Article DOI: 10.1021/acs.jmedchem.5b00658 BindingDB Entry DOI: 10.7270/Q2HX1FDQ
					More data for this Ligand-Target Pair				3D Structure (crystal)
Beta-secretase 1 (Homo sapiens (Human))	BDBM50094979 (CHEMBL3589002) Show SMILES CC(C)C[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CCC(O)=O)[C@@H](O)C[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC(O)=O)C(O)=O |r| Show InChI InChI=1S/C60H88N10O21/c1-29(2)22-39(64-58(88)43(27-48(77)78)67-56(86)40(23-30(3)4)65-53(83)37(61)18-20-46(73)74)45(72)24-32(7)51(81)70-50(31(5)6)59(89)68-42(25-34-12-10-9-11-13-34)57(87)66-41(26-35-14-16-36(71)17-15-35)55(85)62-33(8)52(82)63-38(19-21-47(75)76)54(84)69-44(60(90)91)28-49(79)80/h9-17,29-33,37-45,50,71-72H,18-28,61H2,1-8H3,(H,62,85)(H,63,82)(H,64,88)(H,65,83)(H,66,87)(H,67,86)(H,68,89)(H,69,84)(H,70,81)(H,73,74)(H,75,76)(H,77,78)(H,79,80)(H,90,91)/t32-,33+,37+,38+,39+,40+,41+,42+,43+,44+,45+,50+/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL KEGG 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
Instituto de Biologia Experimental e Tecnol£gica Curated by ChEMBL					Assay Description Inhibition of human recombinant BACE1 using Mca-SEVNLDAEFK-DNP substrate assessed as substrate hydrolysis after 2 hrs by HPLC-FLU analysis				J Med Chem 58: 5408-18 (2015) Article DOI: 10.1021/acs.jmedchem.5b00658 BindingDB Entry DOI: 10.7270/Q2HX1FDQ
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50094977 (CHEMBL3589000) Show SMILES CC(C)C[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CCC(O)=O)[C@@H](O)C[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC(O)=O)C(N)=O |r| Show InChI InChI=1S/C60H89N11O20/c1-29(2)22-39(65-59(90)44(28-49(80)81)69-57(88)41(23-30(3)4)67-54(85)37(61)18-20-46(74)75)45(73)24-32(7)52(83)71-50(31(5)6)60(91)70-43(25-34-12-10-9-11-13-34)58(89)68-42(26-35-14-16-36(72)17-15-35)56(87)63-33(8)53(84)64-38(19-21-47(76)77)55(86)66-40(51(62)82)27-48(78)79/h9-17,29-33,37-45,50,72-73H,18-28,61H2,1-8H3,(H2,62,82)(H,63,87)(H,64,84)(H,65,90)(H,66,86)(H,67,85)(H,68,89)(H,69,88)(H,70,91)(H,71,83)(H,74,75)(H,76,77)(H,78,79)(H,80,81)/t32-,33+,37+,38+,39+,40+,41+,42+,43+,44+,45+,50+/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia 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
Instituto de Biologia Experimental e Tecnol£gica Curated by ChEMBL					Assay Description Inhibition of human recombinant BACE1 using Mca-SEVNLDAEFK-DNP substrate assessed as substrate hydrolysis after 2 hrs by HPLC-FLU analysis				J Med Chem 58: 5408-18 (2015) Article DOI: 10.1021/acs.jmedchem.5b00658 BindingDB Entry DOI: 10.7270/Q2HX1FDQ
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50094978 (CHEMBL3589001) Show SMILES CC(C)C[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(O)=O)NC(C)=O)[C@@H](O)C[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC(O)=O)C(N)=O |r| Show InChI InChI=1S/C62H91N11O21/c1-30(2)23-41(67-61(93)46(29-51(83)84)71-59(91)43(24-31(3)4)69-56(88)39(65-35(9)74)19-21-48(77)78)47(76)25-33(7)54(86)73-52(32(5)6)62(94)72-45(26-36-13-11-10-12-14-36)60(92)70-44(27-37-15-17-38(75)18-16-37)58(90)64-34(8)55(87)66-40(20-22-49(79)80)57(89)68-42(53(63)85)28-50(81)82/h10-18,30-34,39-47,52,75-76H,19-29H2,1-9H3,(H2,63,85)(H,64,90)(H,65,74)(H,66,87)(H,67,93)(H,68,89)(H,69,88)(H,70,92)(H,71,91)(H,72,94)(H,73,86)(H,77,78)(H,79,80)(H,81,82)(H,83,84)/t33-,34+,39+,40+,41+,42+,43+,44+,45+,46+,47+,52+/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD 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
Instituto de Biologia Experimental e Tecnol£gica Curated by ChEMBL					Assay Description Inhibition of human recombinant BACE1 using Mca-SEVNLDAEFK-DNP substrate assessed as substrate hydrolysis after 2 hrs by HPLC-FLU analysis				J Med Chem 58: 5408-18 (2015) Article DOI: 10.1021/acs.jmedchem.5b00658 BindingDB Entry DOI: 10.7270/Q2HX1FDQ
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50094976 (CHEMBL3588999) Show SMILES CC(C)C[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CCC(O)=O)[C@@H](O)C[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC(O)=O)C(N)=O |r| Show InChI InChI=1S/C60H89N11O19/c1-30(2)23-39(65-59(89)44(29-49(79)80)69-57(87)41(24-31(3)4)67-54(84)37(61)19-21-46(73)74)45(72)25-33(7)52(82)71-50(32(5)6)60(90)70-43(27-36-17-13-10-14-18-36)58(88)68-42(26-35-15-11-9-12-16-35)56(86)63-34(8)53(83)64-38(20-22-47(75)76)55(85)66-40(51(62)81)28-48(77)78/h9-18,30-34,37-45,50,72H,19-29,61H2,1-8H3,(H2,62,81)(H,63,86)(H,64,83)(H,65,89)(H,66,85)(H,67,84)(H,68,88)(H,69,87)(H,70,90)(H,71,82)(H,73,74)(H,75,76)(H,77,78)(H,79,80)/t33-,34+,37+,38+,39+,40+,41+,42+,43+,44+,45+,50+/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	2	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Instituto de Biologia Experimental e Tecnol£gica Curated by ChEMBL					Assay Description Inhibition of human recombinant BACE1 using Mca-SEVNLDAEFK-DNP substrate assessed as substrate hydrolysis after 2 hrs by HPLC-FLU analysis				J Med Chem 58: 5408-18 (2015) Article DOI: 10.1021/acs.jmedchem.5b00658 BindingDB Entry DOI: 10.7270/Q2HX1FDQ
					More data for this Ligand-Target Pair
Sodium-dependent serotonin transporter (Rattus norvegicus (rat))	BDBM50073437 (CHEMBL113382 | [5-Chloro-2-(2-dimethylaminomethyl-...) Show SMILES CN(C)Cc1ccccc1Sc1ccc(Cl)cc1CO Show InChI InChI=1S/C16H18ClNOS/c1-18(2)10-12-5-3-4-6-15(12)20-16-8-7-14(17)9-13(16)11-19/h3-9,19H,10-11H2,1-2H3	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents	PubMed	2.10	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Pennsylvania Curated by ChEMBL					Assay Description Inhibition of 5-HT reuptake (SERT) in rat brain synaptosomes.				J Med Chem 45: 4716-23 (2002) BindingDB Entry DOI: 10.7270/Q23N22RJ
					More data for this Ligand-Target Pair
Sodium-dependent serotonin transporter (Rattus norvegicus (rat))	BDBM50119549 (2-(5-Amino-4-chloro-2-nitro-phenylsulfanyl)-N,N-di...) Show SMILES CN(C)C(=O)c1ccccc1Sc1cc(N)c(Cl)cc1[N+]([O-])=O Show InChI InChI=1S/C15H14ClN3O3S/c1-18(2)15(20)9-5-3-4-6-13(9)23-14-8-11(17)10(16)7-12(14)19(21)22/h3-8H,17H2,1-2H3	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents	PubMed	2.39	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Pennsylvania Curated by ChEMBL					Assay Description In vitro binding affinity of the compound in LLC-PK1 cells by SERT binding assay by using [125I]-IDAM as a radioligand				J Med Chem 45: 4716-23 (2002) BindingDB Entry DOI: 10.7270/Q23N22RJ
					More data for this Ligand-Target Pair
D(4) dopamine receptor (RAT)	BDBM50073805 (3-((4-(4-chlorophenyl)piperazin-1-yl)methyl)H-pyra...) Show SMILES Clc1ccc(cc1)N1CCN(Cc2cnn3ccccc23)CC1 Show InChI InChI=1S/C18H19ClN4/c19-16-4-6-17(7-5-16)22-11-9-21(10-12-22)14-15-13-20-23-8-2-1-3-18(15)23/h1-8,13H,9-12,14H2	Reactome pathway UniProtKB/SwissProt 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
Forschungszentrum J£lich GmbH Curated by ChEMBL					Assay Description Binding affinity to dopamine D4 receptor in Wistar rat brain slices				J Med Chem 54: 8343-52 (2011) Article DOI: 10.1021/jm200762g BindingDB Entry DOI: 10.7270/Q2W096B2
					More data for this Ligand-Target Pair
Beta-secretase 2 (Homo sapiens (Human))	BDBM50210579 ((2S,5S,8S,11R,13S,14S,17S,20S,23S)-23-amino-2-benz...) Show SMILES CC(C)C[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CCC(O)=O)[C@@H](O)C[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(O)=O Show InChI InChI=1S/C44H69N7O15/c1-22(2)17-29(47-42(63)31(21-36(57)58)49-41(62)30(18-23(3)4)48-39(60)27(45)13-15-34(53)54)33(52)19-25(7)38(59)51-37(24(5)6)43(64)46-28(14-16-35(55)56)40(61)50-32(44(65)66)20-26-11-9-8-10-12-26/h8-12,22-25,27-33,37,52H,13-21,45H2,1-7H3,(H,46,64)(H,47,63)(H,48,60)(H,49,62)(H,50,61)(H,51,59)(H,53,54)(H,55,56)(H,57,58)(H,65,66)/t25-,27+,28+,29+,30+,31+,32+,33+,37+/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL MMDB 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
Instituto de Biologia Experimental e Tecnol£gica Curated by ChEMBL					Assay Description Apparent inhibition of human recombinant BACE2 using Mca-SEVNLDAEFK-DNP substrate assessed as substrate hydrolysis after 1 hr by HPLC-FLU analysis				J Med Chem 58: 5408-18 (2015) Article DOI: 10.1021/acs.jmedchem.5b00658 BindingDB Entry DOI: 10.7270/Q2HX1FDQ
					More data for this Ligand-Target Pair
Sodium-dependent serotonin transporter (Rattus norvegicus (rat))	BDBM50119551 (CHEMBL142517 | [2-(4-Chloro-5-fluoro-2-nitro-pheny...) Show SMILES CN(C)Cc1ccccc1Sc1cc(F)c(Cl)cc1[N+]([O-])=O Show InChI InChI=1S/C15H14ClFN2O2S/c1-18(2)9-10-5-3-4-6-14(10)22-15-8-12(17)11(16)7-13(15)19(20)21/h3-8H,9H2,1-2H3	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents	PubMed	4.16	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Pennsylvania Curated by ChEMBL					Assay Description In vitro binding affinity of the compound in LLC-PK1 cells by SERT binding assay by using [125I]-IDAM as a radioligand				J Med Chem 45: 4716-23 (2002) BindingDB Entry DOI: 10.7270/Q23N22RJ
					More data for this Ligand-Target Pair
Estrogen receptor (Homo sapiens (Human))	BDBM158505 (US9034854, E4 | US9040509, E4 | US9561238, E4) Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1[C@@H](O)[C@@H](O)[C@@H]2O Show InChI InChI=1S/C18H24O4/c1-18-7-6-12-11-5-3-10(19)8-9(11)2-4-13(12)14(18)15(20)16(21)17(18)22/h3,5,8,12-17,19-22H,2,4,6-7H2,1H3/t12-,13-,14-,15-,16-,17+,18+/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem Similars	PDB US Patent	4.90	n/a	n/a	n/a	n/a	n/a	n/a	7.5	n/a
Donesta Bioscience B.V. US Patent					Assay Description The method employed was adapted from the scientific literature and described in detail by Osbourn et al. (1993, Biochemistry, 32, 6229-6236). Recombi...				US Patent US9561238 (2017) BindingDB Entry DOI: 10.7270/Q2B56MR1
					More data for this Ligand-Target Pair				3D Structure (crystal)
Estrogen receptor (Homo sapiens (Human))	BDBM158505 (US9034854, E4 | US9040509, E4 | US9561238, E4) Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1[C@@H](O)[C@@H](O)[C@@H]2O Show InChI InChI=1S/C18H24O4/c1-18-7-6-12-11-5-3-10(19)8-9(11)2-4-13(12)14(18)15(20)16(21)17(18)22/h3,5,8,12-17,19-22H,2,4,6-7H2,1H3/t12-,13-,14-,15-,16-,17+,18+/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem Similars	PDB US Patent	4.90	-47.4	n/a	n/a	n/a	n/a	n/a	7.5	25
PANTARHEI BIOSCIENCE B.V. US Patent					Assay Description The method employed was adapted from the scientific literature and described in detail by Osbourn et al. (1993, Biochemistry, 32, 6229-6236). Recombi...				US Patent US9034854 (2015) BindingDB Entry DOI: 10.7270/Q2W66JJT
					More data for this Ligand-Target Pair				3D Structure (crystal)
Estrogen receptor (Homo sapiens (Human))	BDBM158505 (US9034854, E4 | US9040509, E4 | US9561238, E4) Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1[C@@H](O)[C@@H](O)[C@@H]2O Show InChI InChI=1S/C18H24O4/c1-18-7-6-12-11-5-3-10(19)8-9(11)2-4-13(12)14(18)15(20)16(21)17(18)22/h3,5,8,12-17,19-22H,2,4,6-7H2,1H3/t12-,13-,14-,15-,16-,17+,18+/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem Similars	PDB US Patent	4.90	-47.4	n/a	n/a	n/a	n/a	n/a	7.5	25
Pantarhei Bioscience B.V. US Patent					Assay Description The method employed was adapted from the scientific literature and described in detail by Osboum et al. (1993, Biochemistry, 32, 6229-6236). Recombin...				US Patent US9040509 (2015) BindingDB Entry DOI: 10.7270/Q2Z036WK
					More data for this Ligand-Target Pair				3D Structure (crystal)
Beta-secretase 2 (Homo sapiens (Human))	BDBM50094976 (CHEMBL3588999) Show SMILES CC(C)C[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CCC(O)=O)[C@@H](O)C[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC(O)=O)C(N)=O |r| Show InChI InChI=1S/C60H89N11O19/c1-30(2)23-39(65-59(89)44(29-49(79)80)69-57(87)41(24-31(3)4)67-54(84)37(61)19-21-46(73)74)45(72)25-33(7)52(82)71-50(32(5)6)60(90)70-43(27-36-17-13-10-14-18-36)58(88)68-42(26-35-15-11-9-12-16-35)56(86)63-34(8)53(83)64-38(20-22-47(75)76)55(85)66-40(51(62)81)28-48(77)78/h9-18,30-34,37-45,50,72H,19-29,61H2,1-8H3,(H2,62,81)(H,63,86)(H,64,83)(H,65,89)(H,66,85)(H,67,84)(H,68,88)(H,69,87)(H,70,90)(H,71,82)(H,73,74)(H,75,76)(H,77,78)(H,79,80)/t33-,34+,37+,38+,39+,40+,41+,42+,43+,44+,45+,50+/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	7.30	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Instituto de Biologia Experimental e Tecnol£gica Curated by ChEMBL					Assay Description Apparent inhibition of human recombinant BACE2 using Mca-SEVNLDAEFK-DNP substrate assessed as substrate hydrolysis after 1 hr by HPLC-FLU analysis				J Med Chem 58: 5408-18 (2015) Article DOI: 10.1021/acs.jmedchem.5b00658 BindingDB Entry DOI: 10.7270/Q2HX1FDQ
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM16047 ((4S)-4-[(2S)-2-[(2R,4S,5S)-5-[(2S)-2-[(2S)-2-[(4S)...) Show SMILES CC(C)C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](N)CCC(O)=O)C(C)C)[C@@H](O)C[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(O)=O |r| Show InChI InChI=1S/C41H64N8O14/c1-20(2)16-27(46-39(60)28(19-31(43)51)47-40(61)34(21(3)4)49-37(58)25(42)12-14-32(52)53)30(50)17-22(5)35(56)44-23(6)36(57)45-26(13-15-33(54)55)38(59)48-29(41(62)63)18-24-10-8-7-9-11-24/h7-11,20-23,25-30,34,50H,12-19,42H2,1-6H3,(H2,43,51)(H,44,56)(H,45,57)(H,46,60)(H,47,61)(H,48,59)(H,49,58)(H,52,53)(H,54,55)(H,62,63)/t22-,23+,25+,26+,27+,28+,29+,30+,34+/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE MMDB PC cid PC sid PDB UniChem Patents Similars	MMDB PDB Article PubMed	9.80	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Instituto de Biologia Experimental e Tecnol£gica Curated by ChEMBL					Assay Description Inhibition of pro-BACE1 (unknown origin)				J Med Chem 58: 5408-18 (2015) Article DOI: 10.1021/acs.jmedchem.5b00658 BindingDB Entry DOI: 10.7270/Q2HX1FDQ
					More data for this Ligand-Target Pair				3D Structure (crystal)
Beta-secretase 2 (Homo sapiens (Human))	BDBM50094979 (CHEMBL3589002) Show SMILES CC(C)C[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CCC(O)=O)[C@@H](O)C[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC(O)=O)C(O)=O |r| Show InChI InChI=1S/C60H88N10O21/c1-29(2)22-39(64-58(88)43(27-48(77)78)67-56(86)40(23-30(3)4)65-53(83)37(61)18-20-46(73)74)45(72)24-32(7)51(81)70-50(31(5)6)59(89)68-42(25-34-12-10-9-11-13-34)57(87)66-41(26-35-14-16-36(71)17-15-35)55(85)62-33(8)52(82)63-38(19-21-47(75)76)54(84)69-44(60(90)91)28-49(79)80/h9-17,29-33,37-45,50,71-72H,18-28,61H2,1-8H3,(H,62,85)(H,63,82)(H,64,88)(H,65,83)(H,66,87)(H,67,86)(H,68,89)(H,69,84)(H,70,81)(H,73,74)(H,75,76)(H,77,78)(H,79,80)(H,90,91)/t32-,33+,37+,38+,39+,40+,41+,42+,43+,44+,45+,50+/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL KEGG PC cid PC sid UniChem Similars	Article PubMed	13	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Instituto de Biologia Experimental e Tecnol£gica Curated by ChEMBL					Assay Description Apparent inhibition of human recombinant BACE2 using Mca-SEVNLDAEFK-DNP substrate assessed as substrate hydrolysis after 1 hr by HPLC-FLU analysis				J Med Chem 58: 5408-18 (2015) Article DOI: 10.1021/acs.jmedchem.5b00658 BindingDB Entry DOI: 10.7270/Q2HX1FDQ
					More data for this Ligand-Target Pair
Beta-secretase 2 (Homo sapiens (Human))	BDBM50094977 (CHEMBL3589000) Show SMILES CC(C)C[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CCC(O)=O)[C@@H](O)C[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC(O)=O)C(N)=O |r| Show InChI InChI=1S/C60H89N11O20/c1-29(2)22-39(65-59(90)44(28-49(80)81)69-57(88)41(23-30(3)4)67-54(85)37(61)18-20-46(74)75)45(73)24-32(7)52(83)71-50(31(5)6)60(91)70-43(25-34-12-10-9-11-13-34)58(89)68-42(26-35-14-16-36(72)17-15-35)56(87)63-33(8)53(84)64-38(19-21-47(76)77)55(86)66-40(51(62)82)27-48(78)79/h9-17,29-33,37-45,50,72-73H,18-28,61H2,1-8H3,(H2,62,82)(H,63,87)(H,64,84)(H,65,90)(H,66,86)(H,67,85)(H,68,89)(H,69,88)(H,70,91)(H,71,83)(H,74,75)(H,76,77)(H,78,79)(H,80,81)/t32-,33+,37+,38+,39+,40+,41+,42+,43+,44+,45+,50+/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	14	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Instituto de Biologia Experimental e Tecnol£gica Curated by ChEMBL					Assay Description Apparent inhibition of human recombinant BACE2 using Mca-SEVNLDAEFK-DNP substrate assessed as substrate hydrolysis after 1 hr by HPLC-FLU analysis				J Med Chem 58: 5408-18 (2015) Article DOI: 10.1021/acs.jmedchem.5b00658 BindingDB Entry DOI: 10.7270/Q2HX1FDQ
					More data for this Ligand-Target Pair
Beta-secretase 2 (Homo sapiens (Human))	BDBM50094978 (CHEMBL3589001) Show SMILES CC(C)C[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(O)=O)NC(C)=O)[C@@H](O)C[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC(O)=O)C(N)=O |r| Show InChI InChI=1S/C62H91N11O21/c1-30(2)23-41(67-61(93)46(29-51(83)84)71-59(91)43(24-31(3)4)69-56(88)39(65-35(9)74)19-21-48(77)78)47(76)25-33(7)54(86)73-52(32(5)6)62(94)72-45(26-36-13-11-10-12-14-36)60(92)70-44(27-37-15-17-38(75)18-16-37)58(90)64-34(8)55(87)66-40(20-22-49(79)80)57(89)68-42(53(63)85)28-50(81)82/h10-18,30-34,39-47,52,75-76H,19-29H2,1-9H3,(H2,63,85)(H,64,90)(H,65,74)(H,66,87)(H,67,93)(H,68,89)(H,69,88)(H,70,92)(H,71,91)(H,72,94)(H,73,86)(H,77,78)(H,79,80)(H,81,82)(H,83,84)/t33-,34+,39+,40+,41+,42+,43+,44+,45+,46+,47+,52+/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	18	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Instituto de Biologia Experimental e Tecnol£gica Curated by ChEMBL					Assay Description Apparent inhibition of human recombinant BACE2 using Mca-SEVNLDAEFK-DNP substrate assessed as substrate hydrolysis after 1 hr by HPLC-FLU analysis				J Med Chem 58: 5408-18 (2015) Article DOI: 10.1021/acs.jmedchem.5b00658 BindingDB Entry DOI: 10.7270/Q2HX1FDQ
					More data for this Ligand-Target Pair
Estrogen receptor beta (Homo sapiens (Human))	BDBM158505 (US9034854, E4 | US9040509, E4 | US9561238, E4) Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1[C@@H](O)[C@@H](O)[C@@H]2O Show InChI InChI=1S/C18H24O4/c1-18-7-6-12-11-5-3-10(19)8-9(11)2-4-13(12)14(18)15(20)16(21)17(18)22/h3,5,8,12-17,19-22H,2,4,6-7H2,1H3/t12-,13-,14-,15-,16-,17+,18+/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem Similars	US Patent	19	-44.1	n/a	n/a	n/a	n/a	n/a	7.5	25
Pantarhei Bioscience B.V. US Patent					Assay Description The method employed was adapted from the scientific literature and described in detail by Osboum et al. (1993, Biochemistry, 32, 6229-6236). Recombin...				US Patent US9040509 (2015) BindingDB Entry DOI: 10.7270/Q2Z036WK
					More data for this Ligand-Target Pair
Estrogen receptor beta (Homo sapiens (Human))	BDBM158505 (US9034854, E4 | US9040509, E4 | US9561238, E4) Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1[C@@H](O)[C@@H](O)[C@@H]2O Show InChI InChI=1S/C18H24O4/c1-18-7-6-12-11-5-3-10(19)8-9(11)2-4-13(12)14(18)15(20)16(21)17(18)22/h3,5,8,12-17,19-22H,2,4,6-7H2,1H3/t12-,13-,14-,15-,16-,17+,18+/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem Similars	US Patent	19	n/a	n/a	n/a	n/a	n/a	n/a	7.5	n/a
Donesta Bioscience B.V. US Patent					Assay Description The method employed was adapted from the scientific literature and described in detail by Osbourn et al. (1993, Biochemistry, 32, 6229-6236). Recombi...				US Patent US9561238 (2017) BindingDB Entry DOI: 10.7270/Q2B56MR1
					More data for this Ligand-Target Pair
Estrogen receptor beta (Homo sapiens (Human))	BDBM158505 (US9034854, E4 | US9040509, E4 | US9561238, E4) Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1[C@@H](O)[C@@H](O)[C@@H]2O Show InChI InChI=1S/C18H24O4/c1-18-7-6-12-11-5-3-10(19)8-9(11)2-4-13(12)14(18)15(20)16(21)17(18)22/h3,5,8,12-17,19-22H,2,4,6-7H2,1H3/t12-,13-,14-,15-,16-,17+,18+/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem Similars	US Patent	19	-44.1	n/a	n/a	n/a	n/a	n/a	7.5	25
PANTARHEI BIOSCIENCE B.V. US Patent					Assay Description The method employed was adapted from the scientific literature and described in detail by Osbourn et al. (1993, Biochemistry, 32, 6229-6236). Recombi...				US Patent US9034854 (2015) BindingDB Entry DOI: 10.7270/Q2W66JJT
					More data for this Ligand-Target Pair
Sodium-dependent serotonin transporter (Homo sapiens (Human))	BDBM50073437 (CHEMBL113382 | [5-Chloro-2-(2-dimethylaminomethyl-...) Show SMILES CN(C)Cc1ccccc1Sc1ccc(Cl)cc1CO Show InChI InChI=1S/C16H18ClNOS/c1-18(2)10-12-5-3-4-6-15(12)20-16-8-7-14(17)9-13(16)11-19/h3-9,19H,10-11H2,1-2H3	PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents	PubMed	55	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Pennsylvania Curated by ChEMBL					Assay Description Selectivity of the compound for norepinephrine transporter				J Med Chem 45: 4716-23 (2002) BindingDB Entry DOI: 10.7270/Q23N22RJ
					More data for this Ligand-Target Pair
Sodium-dependent serotonin transporter (Homo sapiens (Human))	BDBM50119550 (5-Chloro-2-(2-dimethylaminomethyl-phenylsulfanyl)-...) Show SMILES CN(C)Cc1ccccc1Sc1cc(F)c(Cl)cc1N Show InChI InChI=1S/C15H16ClFN2S/c1-19(2)9-10-5-3-4-6-14(10)20-15-8-12(17)11(16)7-13(15)18/h3-8H,9,18H2,1-2H3	PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents	PubMed	650	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Pennsylvania Curated by ChEMBL					Assay Description In vitro binding affinity of the compound in LLC-PK1 cells by Norepinephrin transpoter binding assay by using [125I]-IPT as a radioligand				J Med Chem 45: 4716-23 (2002) BindingDB Entry DOI: 10.7270/Q23N22RJ
					More data for this Ligand-Target Pair
Sodium-dependent dopamine transporter (Rattus norvegicus (rat))	BDBM50110577 (2-(2-((dimethylamino)methyl)phenylthio)-5-iodoanil...) Show SMILES CN(C)Cc1ccccc1Sc1ccc(I)cc1N Show InChI InChI=1S/C15H17IN2S/c1-18(2)10-11-5-3-4-6-14(11)19-15-8-7-12(16)9-13(15)17/h3-9H,10,17H2,1-2H3	Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	699	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Pennsylvania Curated by ChEMBL					Assay Description In vitro binding affinity of the compound in LLC-PK1 cells by Dopamine transporter binding assay by using [125I]-IPT as a radioligand				J Med Chem 45: 4716-23 (2002) BindingDB Entry DOI: 10.7270/Q23N22RJ
					More data for this Ligand-Target Pair
Sodium-dependent serotonin transporter (Homo sapiens (Human))	BDBM50110577 (2-(2-((dimethylamino)methyl)phenylthio)-5-iodoanil...) Show SMILES CN(C)Cc1ccccc1Sc1ccc(I)cc1N Show InChI InChI=1S/C15H17IN2S/c1-18(2)10-11-5-3-4-6-14(11)19-15-8-7-12(16)9-13(15)17/h3-9H,10,17H2,1-2H3	PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	840	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Pennsylvania Curated by ChEMBL					Assay Description In vitro binding affinity of the compound in LLC-PK1 cells by Norepinephrin transpoter binding assay by using [125I]-IPT as a radioligand				J Med Chem 45: 4716-23 (2002) BindingDB Entry DOI: 10.7270/Q23N22RJ
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 2A (PIG)	BDBM50358840 (CHEMBL1923415) Show SMILES Oc1cc(CN2CCN(CC2)c2ccc3OCCOc3c2)ccc1F Show InChI InChI=1S/C19H21FN2O3/c20-16-3-1-14(11-17(16)23)13-21-5-7-22(8-6-21)15-2-4-18-19(12-15)25-10-9-24-18/h1-4,11-12,23H,5-10,13H2	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	2.30E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Forschungszentrum J£lich GmbH Curated by ChEMBL					Assay Description Displacement of [3H]ketanserin from 5-HT2 receptor in porcine cortical membranes				J Med Chem 54: 8343-52 (2011) Article DOI: 10.1021/jm200762g BindingDB Entry DOI: 10.7270/Q2W096B2
					More data for this Ligand-Target Pair
Sodium-dependent serotonin transporter (Homo sapiens (Human))	BDBM50119551 (CHEMBL142517 | [2-(4-Chloro-5-fluoro-2-nitro-pheny...) Show SMILES CN(C)Cc1ccccc1Sc1cc(F)c(Cl)cc1[N+]([O-])=O Show InChI InChI=1S/C15H14ClFN2O2S/c1-18(2)9-10-5-3-4-6-14(10)22-15-8-12(17)11(16)7-13(15)19(20)21/h3-8H,9H2,1-2H3	PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents	PubMed	2.81E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Pennsylvania Curated by ChEMBL					Assay Description In vitro binding affinity of the compound in LLC-PK1 cells by Norepinephrin transpoter binding assay by using [125I]-IPT as a radioligand				J Med Chem 45: 4716-23 (2002) BindingDB Entry DOI: 10.7270/Q23N22RJ
					More data for this Ligand-Target Pair
Sodium-dependent dopamine transporter (Rattus norvegicus (rat))	BDBM50119550 (5-Chloro-2-(2-dimethylaminomethyl-phenylsulfanyl)-...) Show SMILES CN(C)Cc1ccccc1Sc1cc(F)c(Cl)cc1N Show InChI InChI=1S/C15H16ClFN2S/c1-19(2)9-10-5-3-4-6-14(10)20-15-8-12(17)11(16)7-13(15)18/h3-8H,9,18H2,1-2H3	Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents	PubMed	3.02E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Pennsylvania Curated by ChEMBL					Assay Description In vitro binding affinity of the compound in LLC-PK1 cells by Dopamine transporter binding assay by using [125I]-IPT as a radioligand				J Med Chem 45: 4716-23 (2002) BindingDB Entry DOI: 10.7270/Q23N22RJ
					More data for this Ligand-Target Pair

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