Compile Data Set for Download or QSAR

Found 10 hits Enz. Inhib. hit(s) with all data for entry = 50035822   

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)	BDBM50014174 (2-(1H-Imidazol-4-ylmethyl)-4-phenyl-thiazole | CHE...) Show SMILES C(c1cnc[nH]1)c1nc(cs1)-c1ccccc1 Show InChI InChI=1S/C13H11N3S/c1-2-4-10(5-3-1)12-8-17-13(16-12)6-11-7-14-9-15-11/h1-5,7-9H,6H2,(H,14,15)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	0.990	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Central Research Curated by ChEMBL					Assay Description In vitro inhibition of rat liver dihydrofolate reductase.				J Med Chem 33: 13-6 (1990) BindingDB Entry DOI: 10.7270/Q29S1RNB
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 3A/3B (Rattus norvegicus-RAT)	BDBM50014154 (2-(5-Methyl-1H-imidazol-4-ylmethyl)-4-phenyl-thiaz...) Show SMILES Cc1nc[nH]c1Cc1nc(cs1)-c1ccccc1 Show InChI InChI=1S/C14H13N3S/c1-10-12(16-9-15-10)7-14-17-13(8-18-14)11-5-3-2-4-6-11/h2-6,8-9H,7H2,1H3,(H,15,16)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	1.5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Central Research Curated by ChEMBL					Assay Description Antibacterial activity against Escherichia coli DHFR				J Med Chem 33: 13-6 (1990) BindingDB Entry DOI: 10.7270/Q29S1RNB
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 3A/3B (Rattus norvegicus-RAT)	BDBM50108392 ((3-ENDO)-8-METHYL-8-AZABICYCLO[3.2.1]OCT-3-YL 1H-I...) Show SMILES CN1[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)c1c[nH]c2ccccc12 |r,THB:9:7:4.3:1| Show InChI InChI=1S/C17H20N2O2/c1-19-11-6-7-12(19)9-13(8-11)21-17(20)15-10-18-16-5-3-2-4-14(15)16/h2-5,10-13,18H,6-9H2,1H3/t11-,12+,13+	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	PDB PubMed	2.70	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Central Research Curated by ChEMBL					Assay Description In vitro inhibition of rat liver dihydrofolate reductase.				J Med Chem 33: 13-6 (1990) BindingDB Entry DOI: 10.7270/Q29S1RNB
					More data for this Ligand-Target Pair				3D Structure (crystal)
5-hydroxytryptamine receptor 3A/3B (Rattus norvegicus-RAT)	BDBM50013039 (CHEMBL40260 | N-[4-(1H-Indol-3-yl)-thiazol-2-ylmet...) Show SMILES NC(=N)NCc1nc(cs1)-c1c[nH]c2ccccc12 Show InChI InChI=1S/C13H13N5S/c14-13(15)17-6-12-18-11(7-19-12)9-5-16-10-4-2-1-3-8(9)10/h1-5,7,16H,6H2,(H4,14,15,17)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	3.30	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Central Research Curated by ChEMBL					Assay Description In vitro inhibition of dihydrofolate reductase of Escherichia coli				J Med Chem 33: 13-6 (1990) BindingDB Entry DOI: 10.7270/Q29S1RNB
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 3A/3B (Rattus norvegicus-RAT)	BDBM50013043 (3-[2-(5-Methyl-1H-imidazol-4-ylmethyl)-thiazol-4-y...) Show SMILES Cc1nc[nH]c1Cc1nc(cs1)-c1c[nH]c2ccccc12 Show InChI InChI=1S/C16H14N4S/c1-10-14(19-9-18-10)6-16-20-15(8-21-16)12-7-17-13-5-3-2-4-11(12)13/h2-5,7-9,17H,6H2,1H3,(H,18,19)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	10	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Central Research Curated by ChEMBL					Assay Description In vitro inhibition of rat liver dihydrofolate reductase.				J Med Chem 33: 13-6 (1990) BindingDB Entry DOI: 10.7270/Q29S1RNB
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 3A/3B (Rattus norvegicus-RAT)	BDBM50014600 (3-[2-(1H-Imidazol-4-ylmethyl)-thiazol-4-yl]-1H-ind...) Show SMILES C(c1cnc[nH]1)c1nc(cs1)-c1c[nH]c2ccccc12 Show InChI InChI=1S/C15H12N4S/c1-2-4-13-11(3-1)12(7-17-13)14-8-20-15(19-14)5-10-6-16-9-18-10/h1-4,6-9,17H,5H2,(H,16,18)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	14	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Central Research Curated by ChEMBL					Assay Description In vitro inhibition of rat liver dihydrofolate reductase.				J Med Chem 33: 13-6 (1990) BindingDB Entry DOI: 10.7270/Q29S1RNB
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 3A/3B (Rattus norvegicus-RAT)	BDBM85330 (CAS_68647 | NSC_68647 | ONDANSETRON | Ondansetron ...) Show SMILES Cc1nccn1CC1CCc2c(C1=O)c1ccccc1n2C Show InChI InChI=1S/C18H19N3O/c1-12-19-9-10-21(12)11-13-7-8-16-17(18(13)22)14-5-3-4-6-15(14)20(16)2/h3-6,9-10,13H,7-8,11H2,1-2H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase DrugBank MCE KEGG PC cid PC sid PDB UniChem Similars	PDB PubMed	16	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Central Research Curated by ChEMBL					Assay Description In vitro inhibition of rat liver dihydrofolate reductase.				J Med Chem 33: 13-6 (1990) BindingDB Entry DOI: 10.7270/Q29S1RNB
					More data for this Ligand-Target Pair				3D Structure (crystal)
5-hydroxytryptamine receptor 3A/3B (Rattus norvegicus-RAT)	BDBM50014601 (2-(2-Methyl-1H-imidazol-4-ylmethyl)-4-phenyl-thiaz...) Show SMILES Cc1ncc(Cc2nc(cs2)-c2ccccc2)[nH]1 Show InChI InChI=1S/C14H13N3S/c1-10-15-8-12(16-10)7-14-17-13(9-18-14)11-5-3-2-4-6-11/h2-6,8-9H,7H2,1H3,(H,15,16)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	226	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Central Research Curated by ChEMBL					Assay Description In vitro inhibition of Escherichia coli dihydrofolate reductase.				J Med Chem 33: 13-6 (1990) BindingDB Entry DOI: 10.7270/Q29S1RNB
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 3A/3B (Rattus norvegicus-RAT)	BDBM50013045 (3-[2-(2-Methyl-imidazol-1-ylmethyl)-thiazol-4-yl]-...) Show SMILES Cc1nccn1Cc1nc(cs1)-c1c[nH]c2ccccc12 Show InChI InChI=1S/C16H14N4S/c1-11-17-6-7-20(11)9-16-19-15(10-21-16)13-8-18-14-5-3-2-4-12(13)14/h2-8,10,18H,9H2,1H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	PubMed	>1.00E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Central Research Curated by ChEMBL					Assay Description In vitro inhibition of rat liver dihydrofolate reductase.				J Med Chem 33: 13-6 (1990) BindingDB Entry DOI: 10.7270/Q29S1RNB
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 3A/3B (Rattus norvegicus-RAT)	BDBM50014406 (2-Me 5-HT | 2-Methyl-5-hydroxytryptamine | 2-methy...) Show SMILES Cc1[nH]c2ccc(O)cc2c1CCN Show InChI InChI=1S/C11H14N2O/c1-7-9(4-5-12)10-6-8(14)2-3-11(10)13-7/h2-3,6,13-14H,4-5,12H2,1H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG PC cid PC sid UniChem Patents Similars	PubMed	1.22E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Central Research Curated by ChEMBL					Assay Description In vitro inhibition of Escherichia coli dihydrofolate reductase.				J Med Chem 33: 13-6 (1990) BindingDB Entry DOI: 10.7270/Q29S1RNB
					More data for this Ligand-Target Pair