Compile Data Set for Download or QSAR

Found 14 hits Enz. Inhib. hit(s) with all data for entry = 50048351   

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
5-hydroxytryptamine receptor 3A/3B (Rattus norvegicus-RAT)	BDBM50000483 ((BRL 43694)1-Methyl-1H-indazole-3-carboxylic acid ...) Show SMILES CN1C2CCCC1CC(C2)NC(=O)c1nn(C)c2ccccc12 |THB:10:8:1:3.5.4| Show InChI InChI=1S/C18H24N4O/c1-21-13-6-5-7-14(21)11-12(10-13)19-18(23)17-15-8-3-4-9-16(15)22(2)20-17/h3-4,8-9,12-14H,5-7,10-11H2,1-2H3,(H,19,23)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL DrugBank PC cid PC sid PDB UniChem Patents Similars	PDB	0.251	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Displacement of [3H]granisetron from 5-hydroxytryptamine 3 receptor of rat cortex				Citation and Details BindingDB Entry DOI: 10.7270/Q2C24ZKF
					More data for this Ligand-Target Pair				3D Structure (crystal)
5-hydroxytryptamine receptor 3A/3B (Rattus norvegicus-RAT)	BDBM50213005 (CHEMBL306606) Show SMILES CN1C2CC(CC1CN(Cc1ccccc1)C2)NC(=O)c1nn(C)c2ccccc12 |THB:17:4:1:8.7.16| Show InChI InChI=1S/C24H29N5O/c1-27-19-12-18(13-20(27)16-29(15-19)14-17-8-4-3-5-9-17)25-24(30)23-21-10-6-7-11-22(21)28(2)26-23/h3-11,18-20H,12-16H2,1-2H3,(H,25,30)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem		0.501	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Displacement of [3H]granisetron from 5-hydroxytryptamine 3 receptor of rat cortex				Citation and Details BindingDB Entry DOI: 10.7270/Q2C24ZKF
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 3A/3B (Rattus norvegicus-RAT)	BDBM50213009 (CHEMBL80889) Show SMILES CC(C)N1CC2CC(CC(C1)N2C)NC(=O)c1nn(C)c2ccccc12 |TLB:13:7:11:3.10.4| Show InChI InChI=1S/C20H29N5O/c1-13(2)25-11-15-9-14(10-16(12-25)23(15)3)21-20(26)19-17-7-5-6-8-18(17)24(4)22-19/h5-8,13-16H,9-12H2,1-4H3,(H,21,26)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem		0.794	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Displacement of [3H]granisetron from 5-hydroxytryptamine 3 receptor of rat cortex				Citation and Details BindingDB Entry DOI: 10.7270/Q2C24ZKF
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 3A/3B (Rattus norvegicus-RAT)	BDBM50213000 (CHEMBL305930) Show SMILES CN1CC2CC(CC(C1)N2C)NC(=O)N1CC(C)(C)c2ccccc12 |TLB:11:5:9:1.8.2| Show InChI InChI=1S/C20H30N4O/c1-20(2)13-24(18-8-6-5-7-17(18)20)19(25)21-14-9-15-11-22(3)12-16(10-14)23(15)4/h5-8,14-16H,9-13H2,1-4H3,(H,21,25)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars		1	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Displacement of [3H]granisetron from 5-hydroxytryptamine 3 receptor of rat cortex				Citation and Details BindingDB Entry DOI: 10.7270/Q2C24ZKF
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 3A/3B (Rattus norvegicus-RAT)	BDBM50213006 (CHEMBL79156) Show SMILES CN1C2CNCC1CC(C2)NC(=O)N1CC(C)(C)c2ccccc12 |THB:10:8:1:4.3.5| Show InChI InChI=1S/C19H28N4O/c1-19(2)12-23(17-7-5-4-6-16(17)19)18(24)21-13-8-14-10-20-11-15(9-13)22(14)3/h4-7,13-15,20H,8-12H2,1-3H3,(H,21,24)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars		1	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Displacement of [3H]granisetron from 5-hydroxytryptamine 3 receptor of rat cortex				Citation and Details BindingDB Entry DOI: 10.7270/Q2C24ZKF
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 3A/3B (Rattus norvegicus-RAT)	BDBM50213008 (CHEMBL80249) Show SMILES CC(C)N1CC2CC(CC(C1)N2C)NC(=O)N1CC(C)(C)c2ccccc12 |TLB:13:7:11:3.10.4| Show InChI InChI=1S/C22H34N4O/c1-15(2)25-12-17-10-16(11-18(13-25)24(17)5)23-21(27)26-14-22(3,4)19-8-6-7-9-20(19)26/h6-9,15-18H,10-14H2,1-5H3,(H,23,27)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem		1.30	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Displacement of [3H]granisetron from 5-hydroxytryptamine 3 receptor of rat cortex				Citation and Details BindingDB Entry DOI: 10.7270/Q2C24ZKF
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 3A/3B (Rattus norvegicus-RAT)	BDBM50213001 (CHEMBL312033) Show SMILES CCN1CC2CC(CC(C1)N2C)NC(=O)c1nn(C)c2ccccc12 |TLB:12:6:10:2.9.3| Show InChI InChI=1S/C19H27N5O/c1-4-24-11-14-9-13(10-15(12-24)22(14)2)20-19(25)18-16-7-5-6-8-17(16)23(3)21-18/h5-8,13-15H,4,9-12H2,1-3H3,(H,20,25)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars		1.60	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Displacement of [3H]granisetron from 5-hydroxytryptamine 3 receptor of rat cortex				Citation and Details BindingDB Entry DOI: 10.7270/Q2C24ZKF
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 3A/3B (Rattus norvegicus-RAT)	BDBM50213002 (CHEMBL80417) Show SMILES CCCCN1CC2CC(CC(C1)N2C)NC(=O)c1nn(C)c2ccccc12 |TLB:14:8:12:4.11.5| Show InChI InChI=1S/C21H31N5O/c1-4-5-10-26-13-16-11-15(12-17(14-26)24(16)2)22-21(27)20-18-8-6-7-9-19(18)25(3)23-20/h6-9,15-17H,4-5,10-14H2,1-3H3,(H,22,27)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars		2.5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Displacement of [3H]granisetron from 5-hydroxytryptamine 3 receptor of rat cortex				Citation and Details BindingDB Entry DOI: 10.7270/Q2C24ZKF
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 3A/3B (Rattus norvegicus-RAT)	BDBM50213010 (CHEMBL307194) Show SMILES CCN1CC2CC(CC(C1)N2C)NC(=O)N1CC(C)(C)c2ccccc12 |TLB:12:6:10:2.9.3| Show InChI InChI=1S/C21H32N4O/c1-5-24-12-16-10-15(11-17(13-24)23(16)4)22-20(26)25-14-21(2,3)18-8-6-7-9-19(18)25/h6-9,15-17H,5,10-14H2,1-4H3,(H,22,26)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars		2.5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Displacement of [3H]granisetron from 5-hydroxytryptamine 3 receptor of rat cortex				Citation and Details BindingDB Entry DOI: 10.7270/Q2C24ZKF
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 3A/3B (Rattus norvegicus-RAT)	BDBM50213012 (CHEMBL76601) Show SMILES CCCN1CC2CC(CC(C1)N2C)NC(=O)c1nn(C)c2ccccc12 |TLB:13:7:11:3.10.4| Show InChI InChI=1S/C20H29N5O/c1-4-9-25-12-15-10-14(11-16(13-25)23(15)2)21-20(26)19-17-7-5-6-8-18(17)24(3)22-19/h5-8,14-16H,4,9-13H2,1-3H3,(H,21,26)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem		3.20	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Displacement of [3H]granisetron from 5-hydroxytryptamine 3 receptor of rat cortex				Citation and Details BindingDB Entry DOI: 10.7270/Q2C24ZKF
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 3A/3B (Rattus norvegicus-RAT)	BDBM50213011 (CHEMBL307589) Show SMILES CC(C)CN1CC2CC(CC(C1)N2C)NC(=O)c1nn(C)c2ccccc12 |TLB:14:8:12:4.11.5| Show InChI InChI=1S/C21H31N5O/c1-14(2)11-26-12-16-9-15(10-17(13-26)24(16)3)22-21(27)20-18-7-5-6-8-19(18)25(4)23-20/h5-8,14-17H,9-13H2,1-4H3,(H,22,27)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem		3.20	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Displacement of [3H]granisetron from 5-hydroxytryptamine 3 receptor of rat cortex				Citation and Details BindingDB Entry DOI: 10.7270/Q2C24ZKF
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 3A/3B (Rattus norvegicus-RAT)	BDBM50213004 (CHEMBL78509) Show SMILES CN1C2CC(CC1CN(C2)C(C)=O)NC(=O)N1CC(C)(C)c2ccccc12 |THB:13:4:1:8.7.9| Show InChI InChI=1S/C21H30N4O2/c1-14(26)24-11-16-9-15(10-17(12-24)23(16)4)22-20(27)25-13-21(2,3)18-7-5-6-8-19(18)25/h5-8,15-17H,9-13H2,1-4H3,(H,22,27)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem		4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Displacement of [3H]granisetron from 5-hydroxytryptamine 3 receptor of rat cortex				Citation and Details BindingDB Entry DOI: 10.7270/Q2C24ZKF
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 3A/3B (Rattus norvegicus-RAT)	BDBM50213003 (CHEMBL306159) Show SMILES CN1C2CC(CC1CN(C2)C(=O)c1ccccc1)NC(=O)N1CC(C)(C)c2ccccc12 |THB:18:4:1:8.7.9| Show InChI InChI=1S/C26H32N4O2/c1-26(2)17-30(23-12-8-7-11-22(23)26)25(32)27-19-13-20-15-29(16-21(14-19)28(20)3)24(31)18-9-5-4-6-10-18/h4-12,19-21H,13-17H2,1-3H3,(H,27,32)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars		10	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Displacement of [3H]granisetron from 5-hydroxytryptamine 3 receptor of rat cortex				Citation and Details BindingDB Entry DOI: 10.7270/Q2C24ZKF
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 3A/3B (Rattus norvegicus-RAT)	BDBM50213007 (CHEMBL80306) Show SMILES CCCCN1CC2CC(CC(C1)N2C)NC(=O)N1CC(C)(C)c2ccccc12 |TLB:14:8:12:4.11.5| Show InChI InChI=1S/C23H36N4O/c1-5-6-11-26-14-18-12-17(13-19(15-26)25(18)4)24-22(28)27-16-23(2,3)20-9-7-8-10-21(20)27/h7-10,17-19H,5-6,11-16H2,1-4H3,(H,24,28)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars		20	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Displacement of [3H]granisetron from 5-hydroxytryptamine 3 receptor of rat cortex				Citation and Details BindingDB Entry DOI: 10.7270/Q2C24ZKF
					More data for this Ligand-Target Pair