Compile Data Set for Download or QSAR

Found 17 hits Enz. Inhib. hit(s) with all data for entry = 5442   

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 (Homo sapiens (Human))	BDBM50136680 (CHEMBL424660 | N-methyl-3-(1-naphthyloxy)-3-(2-thi...) Show SMILES CNCCC(Oc1cccc2ccccc12)c1cccs1 Show InChI InChI=1S/C18H19NOS/c1-19-12-11-17(18-10-5-13-21-18)20-16-9-4-7-14-6-2-3-8-15(14)16/h2-10,13,17,19H,11-12H2,1H3	PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Patents Similars	Article PubMed	0.800	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Lilly Research Laboratories Curated by PDSP Ki Database									Neuropharmacology 45: 935-44 (2003) Article DOI: 10.1016/s0028-3908(03)00268-5 BindingDB Entry DOI: 10.7270/Q2VQ318R
					More data for this Ligand-Target Pair
Sodium-dependent serotonin transporter (Homo sapiens (Human))	BDBM86421 (CAS_79617-96-2 | NSC_68617 | SERTRALINE) Show SMILES CNC1CCC(c2ccc(Cl)c(Cl)c2)c2ccccc12 Show InChI InChI=1S/C17H17Cl2N/c1-20-17-9-7-12(13-4-2-3-5-14(13)17)11-6-8-15(18)16(19)10-11/h2-6,8,10,12,17,20H,7,9H2,1H3	PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	0.900	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Lilly Research Laboratories Curated by PDSP Ki Database									Neuropharmacology 45: 935-44 (2003) Article DOI: 10.1016/s0028-3908(03)00268-5 BindingDB Entry DOI: 10.7270/Q2VQ318R
					More data for this Ligand-Target Pair				3D Structure (crystal)
Sodium-dependent noradrenaline transporter (Homo sapiens (Human))	BDBM35229 (3-(10,11-dihydro-5H-dibenzo[b,f]azepin-5-yl)-N-met...) Show SMILES CNCCCN1c2ccccc2CCc2ccccc12 Show InChI InChI=1S/C18H22N2/c1-19-13-6-14-20-17-9-4-2-7-15(17)11-12-16-8-3-5-10-18(16)20/h2-5,7-10,19H,6,11-14H2,1H3	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	DrugBank Article PubMed	3.80	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Lilly Research Laboratories Curated by PDSP Ki Database									Neuropharmacology 45: 935-44 (2003) Article DOI: 10.1016/s0028-3908(03)00268-5 BindingDB Entry DOI: 10.7270/Q2VQ318R
					More data for this Ligand-Target Pair
Sodium-dependent noradrenaline transporter (Homo sapiens (Human))	BDBM50136680 (CHEMBL424660 | N-methyl-3-(1-naphthyloxy)-3-(2-thi...) Show SMILES CNCCC(Oc1cccc2ccccc12)c1cccs1 Show InChI InChI=1S/C18H19NOS/c1-19-12-11-17(18-10-5-13-21-18)20-16-9-4-7-14-6-2-3-8-15(14)16/h2-10,13,17,19H,11-12H2,1H3	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Patents Similars	Article PubMed	7.5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Lilly Research Laboratories Curated by PDSP Ki Database									Neuropharmacology 45: 935-44 (2003) Article DOI: 10.1016/s0028-3908(03)00268-5 BindingDB Entry DOI: 10.7270/Q2VQ318R
					More data for this Ligand-Target Pair
Sodium-dependent dopamine transporter (Homo sapiens (Human))	BDBM86421 (CAS_79617-96-2 | NSC_68617 | SERTRALINE) Show SMILES CNC1CCC(c2ccc(Cl)c(Cl)c2)c2ccccc12 Show InChI InChI=1S/C17H17Cl2N/c1-20-17-9-7-12(13-4-2-3-5-14(13)17)11-6-8-15(18)16(19)10-11/h2-6,8,10,12,17,20H,7,9H2,1H3	NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem Patents Similars	Article PubMed	26	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Lilly Research Laboratories Curated by PDSP Ki Database									Neuropharmacology 45: 935-44 (2003) Article DOI: 10.1016/s0028-3908(03)00268-5 BindingDB Entry DOI: 10.7270/Q2VQ318R
					More data for this Ligand-Target Pair
Sodium-dependent noradrenaline transporter (Homo sapiens (Human))	BDBM77970 (3-(2-chloranyl-5,6-dihydrobenzo[b][1]benzazepin-11...) Show SMILES CN(C)CCCN1c2ccccc2CCc2ccc(Cl)cc12 Show InChI InChI=1S/C19H23ClN2/c1-21(2)12-5-13-22-18-7-4-3-6-15(18)8-9-16-10-11-17(20)14-19(16)22/h3-4,6-7,10-11,14H,5,8-9,12-13H2,1-2H3	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase DrugBank MCE KEGG PC cid PC sid PDB UniChem Similars	DrugBank Article PubMed	38	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Lilly Research Laboratories Curated by PDSP Ki Database									Neuropharmacology 45: 935-44 (2003) Article DOI: 10.1016/s0028-3908(03)00268-5 BindingDB Entry DOI: 10.7270/Q2VQ318R
					More data for this Ligand-Target Pair
Sodium-dependent serotonin transporter (Homo sapiens (Human))	BDBM82071 (CAS_93413-69-5 | CAS_99300-78-4 | NSC_62923 | VENL...) Show SMILES COc1ccc(cc1)C(CN(C)C)C1(O)CCCCC1 Show InChI InChI=1S/C17H27NO2/c1-18(2)13-16(17(19)11-5-4-6-12-17)14-7-9-15(20-3)10-8-14/h7-10,16,19H,4-6,11-13H2,1-3H3	PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase DrugBank MCE KEGG PC cid PC sid PDB UniChem Similars	DrugBank Article PubMed	82	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Lilly Research Laboratories Curated by PDSP Ki Database									Neuropharmacology 45: 935-44 (2003) Article DOI: 10.1016/s0028-3908(03)00268-5 BindingDB Entry DOI: 10.7270/Q2VQ318R
					More data for this Ligand-Target Pair
Sodium-dependent serotonin transporter (Homo sapiens (Human))	BDBM86420 (CAS_92623-85-3 | Milnacipran | NSC_0) Show SMILES CCN(CC)C(=O)[C@@]1(C[C@@H]1CN)c1ccccc1 |r| Show InChI InChI=1S/C15H22N2O/c1-3-17(4-2)14(18)15(10-13(15)11-16)12-8-6-5-7-9-12/h5-9,13H,3-4,10-11,16H2,1-2H3/t13-,15+/m1/s1	PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase DrugBank MCE PC cid PC sid PDB UniChem Patents Similars	DrugBank Article PubMed	123	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Lilly Research Laboratories Curated by PDSP Ki Database									Neuropharmacology 45: 935-44 (2003) Article DOI: 10.1016/s0028-3908(03)00268-5 BindingDB Entry DOI: 10.7270/Q2VQ318R
					More data for this Ligand-Target Pair
Sodium-dependent serotonin transporter (Homo sapiens (Human))	BDBM35229 (3-(10,11-dihydro-5H-dibenzo[b,f]azepin-5-yl)-N-met...) Show SMILES CNCCCN1c2ccccc2CCc2ccccc12 Show InChI InChI=1S/C18H22N2/c1-19-13-6-14-20-17-9-4-2-7-15(17)11-12-16-8-3-5-10-18(16)20/h2-5,7-10,19H,6,11-14H2,1H3	PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	DrugBank Article PubMed	179	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Lilly Research Laboratories Curated by PDSP Ki Database									Neuropharmacology 45: 935-44 (2003) Article DOI: 10.1016/s0028-3908(03)00268-5 BindingDB Entry DOI: 10.7270/Q2VQ318R
					More data for this Ligand-Target Pair
Sodium-dependent noradrenaline transporter (Homo sapiens (Human))	BDBM86420 (CAS_92623-85-3 | Milnacipran | NSC_0) Show SMILES CCN(CC)C(=O)[C@@]1(C[C@@H]1CN)c1ccccc1 |r| Show InChI InChI=1S/C15H22N2O/c1-3-17(4-2)14(18)15(10-13(15)11-16)12-8-6-5-7-9-12/h5-9,13H,3-4,10-11,16H2,1-2H3/t13-,15+/m1/s1	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase DrugBank MCE PC cid PC sid PDB UniChem Patents Similars	DrugBank Article PubMed	200	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Lilly Research Laboratories Curated by PDSP Ki Database									Neuropharmacology 45: 935-44 (2003) Article DOI: 10.1016/s0028-3908(03)00268-5 BindingDB Entry DOI: 10.7270/Q2VQ318R
					More data for this Ligand-Target Pair
Sodium-dependent dopamine transporter (Homo sapiens (Human))	BDBM50136680 (CHEMBL424660 | N-methyl-3-(1-naphthyloxy)-3-(2-thi...) Show SMILES CNCCC(Oc1cccc2ccccc12)c1cccs1 Show InChI InChI=1S/C18H19NOS/c1-19-12-11-17(18-10-5-13-21-18)20-16-9-4-7-14-6-2-3-8-15(14)16/h2-10,13,17,19H,11-12H2,1H3	NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Patents Similars	Article PubMed	240	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Lilly Research Laboratories Curated by PDSP Ki Database									Neuropharmacology 45: 935-44 (2003) Article DOI: 10.1016/s0028-3908(03)00268-5 BindingDB Entry DOI: 10.7270/Q2VQ318R
					More data for this Ligand-Target Pair
Sodium-dependent noradrenaline transporter (Homo sapiens (Human))	BDBM86421 (CAS_79617-96-2 | NSC_68617 | SERTRALINE) Show SMILES CNC1CCC(c2ccc(Cl)c(Cl)c2)c2ccccc12 Show InChI InChI=1S/C17H17Cl2N/c1-20-17-9-7-12(13-4-2-3-5-14(13)17)11-6-8-15(18)16(19)10-11/h2-6,8,10,12,17,20H,7,9H2,1H3	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem Patents Similars	Article PubMed	715	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Lilly Research Laboratories Curated by PDSP Ki Database									Neuropharmacology 45: 935-44 (2003) Article DOI: 10.1016/s0028-3908(03)00268-5 BindingDB Entry DOI: 10.7270/Q2VQ318R
					More data for this Ligand-Target Pair
Sodium-dependent dopamine transporter (Homo sapiens (Human))	BDBM77970 (3-(2-chloranyl-5,6-dihydrobenzo[b][1]benzazepin-11...) Show SMILES CN(C)CCCN1c2ccccc2CCc2ccc(Cl)cc12 Show InChI InChI=1S/C19H23ClN2/c1-21(2)12-5-13-22-18-7-4-3-6-15(18)8-9-16-10-11-17(20)14-19(16)22/h3-4,6-7,10-11,14H,5,8-9,12-13H2,1-2H3	NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank GoogleScholar AffyNet	Purchase DrugBank MCE KEGG PC cid PC sid PDB UniChem Similars	Article PubMed	2.19E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Lilly Research Laboratories Curated by PDSP Ki Database									Neuropharmacology 45: 935-44 (2003) Article DOI: 10.1016/s0028-3908(03)00268-5 BindingDB Entry DOI: 10.7270/Q2VQ318R
					More data for this Ligand-Target Pair
Sodium-dependent noradrenaline transporter (Homo sapiens (Human))	BDBM82071 (CAS_93413-69-5 | CAS_99300-78-4 | NSC_62923 | VENL...) Show SMILES COc1ccc(cc1)C(CN(C)C)C1(O)CCCCC1 Show InChI InChI=1S/C17H27NO2/c1-18(2)13-16(17(19)11-5-4-6-12-17)14-7-9-15(20-3)10-8-14/h7-10,16,19H,4-6,11-13H2,1-3H3	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase DrugBank MCE KEGG PC cid PC sid PDB UniChem Similars	DrugBank Article PubMed	2.48E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Lilly Research Laboratories Curated by PDSP Ki Database									Neuropharmacology 45: 935-44 (2003) Article DOI: 10.1016/s0028-3908(03)00268-5 BindingDB Entry DOI: 10.7270/Q2VQ318R
					More data for this Ligand-Target Pair
Sodium-dependent dopamine transporter (Homo sapiens (Human))	BDBM82071 (CAS_93413-69-5 | CAS_99300-78-4 | NSC_62923 | VENL...) Show SMILES COc1ccc(cc1)C(CN(C)C)C1(O)CCCCC1 Show InChI InChI=1S/C17H27NO2/c1-18(2)13-16(17(19)11-5-4-6-12-17)14-7-9-15(20-3)10-8-14/h7-10,16,19H,4-6,11-13H2,1-3H3	NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank GoogleScholar AffyNet	Purchase DrugBank MCE KEGG PC cid PC sid PDB UniChem Similars	DrugBank Article PubMed	7.65E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Lilly Research Laboratories Curated by PDSP Ki Database									Neuropharmacology 45: 935-44 (2003) Article DOI: 10.1016/s0028-3908(03)00268-5 BindingDB Entry DOI: 10.7270/Q2VQ318R
					More data for this Ligand-Target Pair
Sodium-dependent dopamine transporter (Homo sapiens (Human))	BDBM86420 (CAS_92623-85-3 | Milnacipran | NSC_0) Show SMILES CCN(CC)C(=O)[C@@]1(C[C@@H]1CN)c1ccccc1 |r| Show InChI InChI=1S/C15H22N2O/c1-3-17(4-2)14(18)15(10-13(15)11-16)12-8-6-5-7-9-12/h5-9,13H,3-4,10-11,16H2,1-2H3/t13-,15+/m1/s1	NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank GoogleScholar AffyNet	Purchase DrugBank MCE PC cid PC sid PDB UniChem Patents Similars	Article PubMed	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Lilly Research Laboratories Curated by PDSP Ki Database									Neuropharmacology 45: 935-44 (2003) Article DOI: 10.1016/s0028-3908(03)00268-5 BindingDB Entry DOI: 10.7270/Q2VQ318R
					More data for this Ligand-Target Pair
Sodium-dependent dopamine transporter (Homo sapiens (Human))	BDBM35229 (3-(10,11-dihydro-5H-dibenzo[b,f]azepin-5-yl)-N-met...) Show SMILES CNCCCN1c2ccccc2CCc2ccccc12 Show InChI InChI=1S/C18H22N2/c1-19-13-6-14-20-17-9-4-2-7-15(17)11-12-16-8-3-5-10-18(16)20/h2-5,7-10,19H,6,11-14H2,1H3	NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Lilly Research Laboratories Curated by PDSP Ki Database									Neuropharmacology 45: 935-44 (2003) Article DOI: 10.1016/s0028-3908(03)00268-5 BindingDB Entry DOI: 10.7270/Q2VQ318R
					More data for this Ligand-Target Pair