Compile Data Set for Download or QSAR

Found 15 hits Enz. Inhib. hit(s) with all data for assayid = 2 entry = 50037041   

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))	BDBM50084717 ((+)-(1R,2R,3S,5S)-methyl 3-(benzoyloxy)-8-methyl-8...) Show SMILES COC(=O)[C@@H]1C2CCC(C[C@@H]1C(=O)Oc1ccccc1)N2C |THB:2:4:20:6.7| Show InChI InChI=1S/C17H21NO4/c1-18-11-8-9-14(18)15(17(20)21-2)13(10-11)16(19)22-12-6-4-3-5-7-12/h3-7,11,13-15H,8-10H2,1-2H3/t11?,13-,14?,15-/m0/s1	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	PubMed	155	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Georgetown University Medical Center Curated by ChEMBL					Assay Description Inhibition of high affinity uptake of [3H]5-HT by serotonin transporter in nerve endings obtained from rat brain.				J Med Chem 45: 3161-70 (2002) BindingDB Entry DOI: 10.7270/Q2FT8MR8
					More data for this Ligand-Target Pair
Sodium-dependent serotonin transporter (Rattus norvegicus (rat))	BDBM50115567 (CHEMBL321454 | [4-(4-Chloro-phenyl)-piperidin-3-yl...) Show SMILES OCC1CNCC[C@@H]1c1ccc(Cl)cc1 Show InChI InChI=1S/C12H16ClNO/c13-11-3-1-9(2-4-11)12-5-6-14-7-10(12)8-15/h1-4,10,12,14-15H,5-8H2/t10?,12-/m1/s1	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	239	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Georgetown University Medical Center Curated by ChEMBL					Assay Description Inhibition of high affinity uptake of [3H]5-HT by serotonin transporter in nerve endings obtained from rat brain.				J Med Chem 45: 3161-70 (2002) BindingDB Entry DOI: 10.7270/Q2FT8MR8
					More data for this Ligand-Target Pair
Sodium-dependent serotonin transporter (Rattus norvegicus (rat))	BDBM50115561 (4-(4-Chloro-phenyl)-3-(3-methyl-[1,2,4]oxadiazol-5...) Show SMILES Cc1noc(n1)C1CNCC[C@@H]1c1ccc(Cl)cc1 Show InChI InChI=1S/C14H16ClN3O/c1-9-17-14(19-18-9)13-8-16-7-6-12(13)10-2-4-11(15)5-3-10/h2-5,12-13,16H,6-8H2,1H3/t12-,13?/m1/s1	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	373	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Georgetown University Medical Center Curated by ChEMBL					Assay Description Inhibition of high affinity uptake of [3H]5-HT by serotonin transporter in nerve endings obtained from rat brain.				J Med Chem 45: 3161-70 (2002) BindingDB Entry DOI: 10.7270/Q2FT8MR8
					More data for this Ligand-Target Pair
Sodium-dependent serotonin transporter (Rattus norvegicus (rat))	BDBM50115557 (4-(4-Chloro-phenyl)-piperidine-3-carboxylic acid m...) Show SMILES COC(=O)C1CNCC[C@@H]1c1ccc(Cl)cc1 Show InChI InChI=1S/C13H16ClNO2/c1-17-13(16)12-8-15-7-6-11(12)9-2-4-10(14)5-3-9/h2-5,11-12,15H,6-8H2,1H3/t11-,12?/m1/s1	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	434	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Georgetown University Medical Center Curated by ChEMBL					Assay Description Inhibition of high affinity uptake of [3H]5-HT by serotonin transporter in nerve endings obtained from rat brain.				J Med Chem 45: 3161-70 (2002) BindingDB Entry DOI: 10.7270/Q2FT8MR8
					More data for this Ligand-Target Pair
Sodium-dependent serotonin transporter (Rattus norvegicus (rat))	BDBM50064494 (CHEMBL61776 | [(S)-4-(4-Chloro-phenyl)-1-methyl-pi...) Show SMILES CN1CC[C@@H](C(CO)C1)c1ccc(Cl)cc1 Show InChI InChI=1S/C13H18ClNO/c1-15-7-6-13(11(8-15)9-16)10-2-4-12(14)5-3-10/h2-5,11,13,16H,6-9H2,1H3/t11?,13-/m1/s1	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	1.55E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Georgetown University Medical Center Curated by ChEMBL					Assay Description Inhibition of high affinity uptake of [3H]5-HT by serotonin transporter in nerve endings obtained from rat brain.				J Med Chem 45: 3161-70 (2002) BindingDB Entry DOI: 10.7270/Q2FT8MR8
					More data for this Ligand-Target Pair
Sodium-dependent serotonin transporter (Rattus norvegicus (rat))	BDBM50115564 (4-(4-Chloro-phenyl)-1-(4-hydroxy-benzyl)-piperidin...) Show SMILES COC(=O)C1CN(Cc2ccc(O)cc2)CC[C@@H]1c1ccc(Cl)cc1 Show InChI InChI=1S/C20H22ClNO3/c1-25-20(24)19-13-22(12-14-2-8-17(23)9-3-14)11-10-18(19)15-4-6-16(21)7-5-15/h2-9,18-19,23H,10-13H2,1H3/t18-,19?/m1/s1	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	2.65E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Georgetown University Medical Center Curated by ChEMBL					Assay Description Inhibition of high affinity uptake of [3H]5-HT by serotonin transporter in nerve endings obtained from rat brain.				J Med Chem 45: 3161-70 (2002) BindingDB Entry DOI: 10.7270/Q2FT8MR8
					More data for this Ligand-Target Pair
Sodium-dependent serotonin transporter (Rattus norvegicus (rat))	BDBM50115553 (4-(4-Chloro-phenyl)-1-(3,3-diphenyl-propyl)-piperi...) Show SMILES COC(=O)C1CN(CCC(c2ccccc2)c2ccccc2)CC[C@@H]1c1ccc(Cl)cc1 Show InChI InChI=1S/C28H30ClNO2/c1-32-28(31)27-20-30(19-17-26(27)23-12-14-24(29)15-13-23)18-16-25(21-8-4-2-5-9-21)22-10-6-3-7-11-22/h2-15,25-27H,16-20H2,1H3/t26-,27?/m1/s1	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	2.69E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Georgetown University Medical Center Curated by ChEMBL					Assay Description Inhibition of high affinity uptake of [3H]5-HT by serotonin transporter in nerve endings obtained from rat brain.				J Med Chem 45: 3161-70 (2002) BindingDB Entry DOI: 10.7270/Q2FT8MR8
					More data for this Ligand-Target Pair
Sodium-dependent serotonin transporter (Rattus norvegicus (rat))	BDBM50115566 (4-(4-Chloro-phenyl)-1-(3-phenyl-propyl)-piperidine...) Show SMILES COC(=O)C1CN(CCCc2ccccc2)CC[C@@H]1c1ccc(Cl)cc1 Show InChI InChI=1S/C22H26ClNO2/c1-26-22(25)21-16-24(14-5-8-17-6-3-2-4-7-17)15-13-20(21)18-9-11-19(23)12-10-18/h2-4,6-7,9-12,20-21H,5,8,13-16H2,1H3/t20-,21?/m1/s1	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	3.27E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Georgetown University Medical Center Curated by ChEMBL					Assay Description Inhibition of high affinity uptake of [3H]5-HT by serotonin transporter in nerve endings obtained from rat brain.				J Med Chem 45: 3161-70 (2002) BindingDB Entry DOI: 10.7270/Q2FT8MR8
					More data for this Ligand-Target Pair
Sodium-dependent serotonin transporter (Rattus norvegicus (rat))	BDBM50115556 (4-(4-Chloro-phenyl)-1-isopropyl-piperidine-3-carbo...) Show SMILES COC(=O)C1CN(CC[C@@H]1c1ccc(Cl)cc1)C(C)C Show InChI InChI=1S/C16H22ClNO2/c1-11(2)18-9-8-14(15(10-18)16(19)20-3)12-4-6-13(17)7-5-12/h4-7,11,14-15H,8-10H2,1-3H3/t14-,15?/m1/s1	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	3.74E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Georgetown University Medical Center Curated by ChEMBL					Assay Description Inhibition of high affinity uptake of [3H]5-HT by serotonin transporter in nerve endings obtained from rat brain.				J Med Chem 45: 3161-70 (2002) BindingDB Entry DOI: 10.7270/Q2FT8MR8
					More data for this Ligand-Target Pair
Sodium-dependent serotonin transporter (Rattus norvegicus (rat))	BDBM50115555 (4-(4-Chloro-phenyl)-1-methyl-3-(3-methyl-[1,2,4]ox...) Show SMILES CN1CC[C@@H](C(C1)c1nc(C)no1)c1ccc(Cl)cc1 Show InChI InChI=1S/C15H18ClN3O/c1-10-17-15(20-18-10)14-9-19(2)8-7-13(14)11-3-5-12(16)6-4-11/h3-6,13-14H,7-9H2,1-2H3/t13-,14?/m1/s1	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	5.96E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Georgetown University Medical Center Curated by ChEMBL					Assay Description Inhibition of high affinity uptake of [3H]5-HT by serotonin transporter in nerve endings obtained from rat brain.				J Med Chem 45: 3161-70 (2002) BindingDB Entry DOI: 10.7270/Q2FT8MR8
					More data for this Ligand-Target Pair
Sodium-dependent serotonin transporter (Rattus norvegicus (rat))	BDBM50115560 (4-(4-Chloro-phenyl)-1-(3-fluoro-propyl)-piperidine...) Show SMILES COC(=O)C1CN(CCCF)CC[C@@H]1c1ccc(Cl)cc1 Show InChI InChI=1S/C16H21ClFNO2/c1-21-16(20)15-11-19(9-2-8-18)10-7-14(15)12-3-5-13(17)6-4-12/h3-6,14-15H,2,7-11H2,1H3/t14-,15?/m1/s1	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Georgetown University Medical Center Curated by ChEMBL					Assay Description Inhibition of high affinity uptake of [3H]5-HT by serotonin transporter in nerve endings obtained from rat brain.				J Med Chem 45: 3161-70 (2002) BindingDB Entry DOI: 10.7270/Q2FT8MR8
					More data for this Ligand-Target Pair
Sodium-dependent serotonin transporter (Rattus norvegicus (rat))	BDBM50115563 (4-(4-Chloro-phenyl)-1-(2-ethoxycarbonyl-ethyl)-pip...) Show SMILES CCOC(=O)CCN1CC[C@@H](C(C1)C(=O)OC)c1ccc(Cl)cc1 Show InChI InChI=1S/C18H24ClNO4/c1-3-24-17(21)9-11-20-10-8-15(16(12-20)18(22)23-2)13-4-6-14(19)7-5-13/h4-7,15-16H,3,8-12H2,1-2H3/t15-,16?/m1/s1	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Georgetown University Medical Center Curated by ChEMBL					Assay Description Inhibition of high affinity uptake of [3H]5-HT by serotonin transporter in nerve endings obtained from rat brain.				J Med Chem 45: 3161-70 (2002) BindingDB Entry DOI: 10.7270/Q2FT8MR8
					More data for this Ligand-Target Pair
Sodium-dependent serotonin transporter (Rattus norvegicus (rat))	BDBM50115559 (1-Acetyl-4-(4-chloro-phenyl)-piperidine-3-carboxyl...) Show SMILES COC(=O)C1CN(CC[C@@H]1c1ccc(Cl)cc1)C(C)=O Show InChI InChI=1S/C15H18ClNO3/c1-10(18)17-8-7-13(14(9-17)15(19)20-2)11-3-5-12(16)6-4-11/h3-6,13-14H,7-9H2,1-2H3/t13-,14?/m1/s1	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Georgetown University Medical Center Curated by ChEMBL					Assay Description Inhibition of high affinity uptake of [3H]5-HT by serotonin transporter in nerve endings obtained from rat brain.				J Med Chem 45: 3161-70 (2002) BindingDB Entry DOI: 10.7270/Q2FT8MR8
					More data for this Ligand-Target Pair
Sodium-dependent serotonin transporter (Rattus norvegicus (rat))	BDBM50115565 (4-(4-Chloro-phenyl)-1-(3-chloro-propyl)-piperidine...) Show SMILES COC(=O)C1CN(CCCCl)CC[C@@H]1c1ccc(Cl)cc1 Show InChI InChI=1S/C16H21Cl2NO2/c1-21-16(20)15-11-19(9-2-8-17)10-7-14(15)12-3-5-13(18)6-4-12/h3-6,14-15H,2,7-11H2,1H3/t14-,15?/m1/s1	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Georgetown University Medical Center Curated by ChEMBL					Assay Description Inhibition of high affinity uptake of [3H]5-HT by serotonin transporter in nerve endings obtained from rat brain.				J Med Chem 45: 3161-70 (2002) BindingDB Entry DOI: 10.7270/Q2FT8MR8
					More data for this Ligand-Target Pair
Sodium-dependent serotonin transporter (Rattus norvegicus (rat))	BDBM50115558 (1-Benzenesulfonyl-4-(4-chloro-phenyl)-piperidine-3...) Show SMILES COC(=O)C1CN(CC[C@@H]1c1ccc(Cl)cc1)S(=O)(=O)c1ccccc1 Show InChI InChI=1S/C19H20ClNO4S/c1-25-19(22)18-13-21(26(23,24)16-5-3-2-4-6-16)12-11-17(18)14-7-9-15(20)10-8-14/h2-10,17-18H,11-13H2,1H3/t17-,18?/m1/s1	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	PubMed	3.61E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Georgetown University Medical Center Curated by ChEMBL					Assay Description Inhibition of high affinity uptake of [3H]5-HT by serotonin transporter in nerve endings obtained from rat brain.				J Med Chem 45: 3161-70 (2002) BindingDB Entry DOI: 10.7270/Q2FT8MR8
					More data for this Ligand-Target Pair