Compile Data Set for Download or QSAR

Found 12 hits Enz. Inhib. hit(s) with all data for entry = 50040988   

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)	BDBM50056404 (3-Isopropyl-2-oxo-2,3-dihydro-benzoimidazole-1-car...) Show SMILES CC(C)n1c2ccccc2n(C(=O)NC2CC3CCC(C2)N3C)c1=O |TLB:13:14:21:17.18| Show InChI InChI=1S/C19H26N4O2/c1-12(2)22-16-6-4-5-7-17(16)23(19(22)25)18(24)20-13-10-14-8-9-15(11-13)21(14)3/h4-7,12-15H,8-11H2,1-3H3,(H,20,24)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article	1.60	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Tested for its binding affinity by measuring its ability to displace [3H]granisetron from 5-hydroxytryptamine 3 receptor in rat cortex				Bioorg Med Chem Lett 3: 633-634 (1993) Article DOI: 10.1016/S0960-894X(01)81243-9 BindingDB Entry DOI: 10.7270/Q23T9JD7
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 3A/3B (Rattus norvegicus-RAT)	BDBM50007872 (3-Ethyl-2-oxo-2,3-dihydro-benzoimidazole-1-carboxy...) Show SMILES CCn1c2ccccc2n(C(=O)NC2CC3CCC(C2)N3C)c1=O |TLB:12:13:20:16.17| Show InChI InChI=1S/C18H24N4O2/c1-3-21-15-6-4-5-7-16(15)22(18(21)24)17(23)19-12-10-13-8-9-14(11-12)20(13)2/h4-7,12-14H,3,8-11H2,1-2H3,(H,19,23)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article	4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Tested for its binding affinity by measuring its ability to displace [3H]granisetron from 5-hydroxytryptamine 3 receptor in rat cortex				Bioorg Med Chem Lett 3: 633-634 (1993) Article DOI: 10.1016/S0960-894X(01)81243-9 BindingDB Entry DOI: 10.7270/Q23T9JD7
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 3A/3B (Rattus norvegicus-RAT)	BDBM50212465 (Renzapride) Show SMILES COc1cc(N)c(Cl)cc1C(=O)NC1CCN2CCC1C2 |TLB:12:13:20:18.17| Show InChI InChI=1S/C15H20ClN3O2/c1-21-14-7-12(17)11(16)6-10(14)15(20)18-13-3-5-19-4-2-9(13)8-19/h6-7,9,13H,2-5,8,17H2,1H3,(H,18,20)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article	5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Tested for its agonist potency against the 5-hydroxytryptamine 4 receptor located in the rat esophageal tunica muscularis mucosae				Bioorg Med Chem Lett 3: 633-634 (1993) Article DOI: 10.1016/S0960-894X(01)81243-9 BindingDB Entry DOI: 10.7270/Q23T9JD7
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 3A/3B (Rattus norvegicus-RAT)	BDBM50403164 (CHEMBL156977 | SB-205149) Show SMILES CCCC[N+]12CCCC(C1)C(CC2)NC(=O)c1cc(Cl)c(N)cc1OC Show InChI InChI=1S/C20H30ClN3O2/c1-3-4-8-24-9-5-6-14(13-24)18(7-10-24)23-20(25)15-11-16(21)17(22)12-19(15)26-2/h11-12,14,18H,3-10,13H2,1-2H3,(H2-,22,23,25)/p+1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article	126	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Tested for its binding affinity by measuring its ability to displace [3H]granisetron from 5-hydroxytryptamine 3 receptor in rat cortex				Bioorg Med Chem Lett 3: 633-634 (1993) Article DOI: 10.1016/S0960-894X(01)81243-9 BindingDB Entry DOI: 10.7270/Q23T9JD7
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 3A/3B (Rattus norvegicus-RAT)	BDBM48320 (4-amino-5-chloro-N-[2-(diethylamino)ethyl]-2-metho...) Show SMILES CCN(CC)CCNC(=O)c1cc(Cl)c(N)cc1OC Show InChI InChI=1S/C14H22ClN3O2/c1-4-18(5-2)7-6-17-14(19)10-8-11(15)12(16)9-13(10)20-3/h8-9H,4-7,16H2,1-3H3,(H,17,19)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase DrugBank KEGG PC cid PC sid UniChem Similars	Article	158	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Tested for its binding affinity by measuring its ability to displace [3H]granisetron from 5-hydroxytryptamine 3 receptor in rat cortex				Bioorg Med Chem Lett 3: 633-634 (1993) Article DOI: 10.1016/S0960-894X(01)81243-9 BindingDB Entry DOI: 10.7270/Q23T9JD7
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 3A/3B (Rattus norvegicus-RAT)	BDBM50403163 (OXITRIPTAN) Show SMILES N[C@@H](Cc1c[nH]c2ccc(O)cc12)C(O)=O Show InChI InChI=1S/C11H12N2O3/c12-9(11(15)16)3-6-5-13-10-2-1-7(14)4-8(6)10/h1-2,4-5,9,13-14H,3,12H2,(H,15,16)/t9-/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase DrugBank MCE KEGG PC cid PC sid PDB UniChem Similars	Article	158	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Tested for its binding affinity by measuring its ability to displace [3H]granisetron from 5-hydroxytryptamine 3 receptor in rat cortex				Bioorg Med Chem Lett 3: 633-634 (1993) Article DOI: 10.1016/S0960-894X(01)81243-9 BindingDB Entry DOI: 10.7270/Q23T9JD7
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 4 (RAT)	BDBM50007872 (3-Ethyl-2-oxo-2,3-dihydro-benzoimidazole-1-carboxy...) Show SMILES CCn1c2ccccc2n(C(=O)NC2CC3CCC(C2)N3C)c1=O |TLB:12:13:20:16.17| Show InChI InChI=1S/C18H24N4O2/c1-3-21-15-6-4-5-7-16(15)22(18(21)24)17(23)19-12-10-13-8-9-14(11-12)20(13)2/h4-7,12-14H,3,8-11H2,1-2H3,(H,19,23)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article	n/a	n/a	n/a	n/a	10	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Tested for its agonist potency against the 5-hydroxytryptamine 4 receptor located in the rat esophageal tunica muscularis mucosae				Bioorg Med Chem Lett 3: 633-634 (1993) Article DOI: 10.1016/S0960-894X(01)81243-9 BindingDB Entry DOI: 10.7270/Q23T9JD7
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 4 (RAT)	BDBM50056404 (3-Isopropyl-2-oxo-2,3-dihydro-benzoimidazole-1-car...) Show SMILES CC(C)n1c2ccccc2n(C(=O)NC2CC3CCC(C2)N3C)c1=O |TLB:13:14:21:17.18| Show InChI InChI=1S/C19H26N4O2/c1-12(2)22-16-6-4-5-7-17(16)23(19(22)25)18(24)20-13-10-14-8-9-15(11-13)21(14)3/h4-7,12-15H,8-11H2,1-3H3,(H,20,24)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article	n/a	n/a	n/a	n/a	13	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Tested for its agonist potency against the 5-hydroxytryptamine 4 receptor located in the rat esophageal tunica muscularis mucosae				Bioorg Med Chem Lett 3: 633-634 (1993) Article DOI: 10.1016/S0960-894X(01)81243-9 BindingDB Entry DOI: 10.7270/Q23T9JD7
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 4 (RAT)	BDBM50212465 (Renzapride) Show SMILES COc1cc(N)c(Cl)cc1C(=O)NC1CCN2CCC1C2 |TLB:12:13:20:18.17| Show InChI InChI=1S/C15H20ClN3O2/c1-21-14-7-12(17)11(16)6-10(14)15(20)18-13-3-5-19-4-2-9(13)8-19/h6-7,9,13H,2-5,8,17H2,1H3,(H,18,20)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article	n/a	n/a	n/a	n/a	63	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Tested for its agonist potency against the 5-hydroxytryptamine 4 receptor located in the rat esophageal tunica muscularis mucosae				Bioorg Med Chem Lett 3: 633-634 (1993) Article DOI: 10.1016/S0960-894X(01)81243-9 BindingDB Entry DOI: 10.7270/Q23T9JD7
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 4 (RAT)	BDBM50403164 (CHEMBL156977 | SB-205149) Show SMILES CCCC[N+]12CCCC(C1)C(CC2)NC(=O)c1cc(Cl)c(N)cc1OC Show InChI InChI=1S/C20H30ClN3O2/c1-3-4-8-24-9-5-6-14(13-24)18(7-10-24)23-20(25)15-11-16(21)17(22)12-19(15)26-2/h11-12,14,18H,3-10,13H2,1-2H3,(H2-,22,23,25)/p+1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article	n/a	n/a	n/a	n/a	9.5	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Tested for its agonist potency against the 5-hydroxytryptamine 4 receptor located in the rat esophageal tunica muscularis mucosae				Bioorg Med Chem Lett 3: 633-634 (1993) Article DOI: 10.1016/S0960-894X(01)81243-9 BindingDB Entry DOI: 10.7270/Q23T9JD7
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 4 (RAT)	BDBM48320 (4-amino-5-chloro-N-[2-(diethylamino)ethyl]-2-metho...) Show SMILES CCN(CC)CCNC(=O)c1cc(Cl)c(N)cc1OC Show InChI InChI=1S/C14H22ClN3O2/c1-4-18(5-2)7-6-17-14(19)10-8-11(15)12(16)9-13(10)20-3/h8-9H,4-7,16H2,1-3H3,(H,17,19)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase DrugBank KEGG PC cid PC sid UniChem Similars	Article	n/a	n/a	n/a	n/a	794	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Tested for its agonist potency against the 5-hydroxytryptamine 4 receptor located in the rat esophageal tunica muscularis mucosae				Bioorg Med Chem Lett 3: 633-634 (1993) Article DOI: 10.1016/S0960-894X(01)81243-9 BindingDB Entry DOI: 10.7270/Q23T9JD7
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 4 (RAT)	BDBM50403163 (OXITRIPTAN) Show SMILES N[C@@H](Cc1c[nH]c2ccc(O)cc12)C(O)=O Show InChI InChI=1S/C11H12N2O3/c12-9(11(15)16)3-6-5-13-10-2-1-7(14)4-8(6)10/h1-2,4-5,9,13-14H,3,12H2,(H,15,16)/t9-/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase DrugBank MCE KEGG PC cid PC sid PDB UniChem Similars	Article	n/a	n/a	n/a	n/a	9.80	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Tested for its agonist potency against the 5-hydroxytryptamine 4 receptor located in the rat esophageal tunica muscularis mucosae				Bioorg Med Chem Lett 3: 633-634 (1993) Article DOI: 10.1016/S0960-894X(01)81243-9 BindingDB Entry DOI: 10.7270/Q23T9JD7
					More data for this Ligand-Target Pair