Compile Data Set for Download or QSAR

Found 8 hits Enz. Inhib. hit(s) with all data for entry = 50042074   

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
Solute carrier family 22 member 8 (Homo sapiens (Human))	BDBM17638 (2-{1-[(4-chlorophenyl)carbonyl]-5-methoxy-2-methyl...) Show SMILES COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(C)c(CC(O)=O)c2c1 Show InChI InChI=1S/C19H16ClNO4/c1-11-15(10-18(22)23)16-9-14(25-2)7-8-17(16)21(11)19(24)12-3-5-13(20)6-4-12/h3-9H,10H2,1-2H3,(H,22,23)	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	5.95E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Kyorin University School of Medicine Curated by ChEMBL					Assay Description TP_TRANSPORTER: inhibition of MTX uptake in OAT3-expressing S2 cells				J Pharmacol Exp Ther 302: 666-71 (2002) Article DOI: 10.1124/jpet.102.034330 BindingDB Entry DOI: 10.7270/Q2HH6MBN
					More data for this Ligand-Target Pair
Solute carrier family 22 member 8 (Homo sapiens (Human))	BDBM50206509 (4-Dipropylsulfamoyl-benzoic acid | 4-Dipropylsulfa...) Show SMILES CCCN(CCC)S(=O)(=O)c1ccc(cc1)C(O)=O Show InChI InChI=1S/C13H19NO4S/c1-3-9-14(10-4-2)19(17,18)12-7-5-11(6-8-12)13(15)16/h5-8H,3-4,9-10H2,1-2H3,(H,15,16)	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG PC cid PC sid PDB UniChem Patents Similars	DrugBank Article PubMed	2.98E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Kyorin University School of Medicine Curated by ChEMBL					Assay Description TP_TRANSPORTER: inhibition of MTX uptake in OAT3-expressing S2 cells				J Pharmacol Exp Ther 302: 666-71 (2002) Article DOI: 10.1124/jpet.102.034330 BindingDB Entry DOI: 10.7270/Q2HH6MBN
					More data for this Ligand-Target Pair
Solute carrier family 22 member 8 (Homo sapiens (Human))	BDBM50022309 (3,5-Dioxo-1,2-diphenyl-4-n-butylpyrazolidine | 4-b...) Show SMILES CCCCc1c(O)n(-c2ccccc2)n(-c2ccccc2)c1=O Show InChI InChI=1S/C19H20N2O2/c1-2-3-14-17-18(22)20(15-10-6-4-7-11-15)21(19(17)23)16-12-8-5-9-13-16/h4-13,22H,2-3,14H2,1H3	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	3.47E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Kyorin University School of Medicine Curated by ChEMBL					Assay Description TP_TRANSPORTER: inhibition of MTX uptake in OAT3-expressing S2 cells				J Pharmacol Exp Ther 302: 666-71 (2002) Article DOI: 10.1124/jpet.102.034330 BindingDB Entry DOI: 10.7270/Q2HH6MBN
					More data for this Ligand-Target Pair
Solute carrier family 22 member 8 (Homo sapiens (Human))	BDBM50022787 ((+)-3,3-Dimethyl-7-oxo-6-phenylacetylamino-4-thia-...) Show SMILES CC1(C)S[C@@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N2[C@H]1C(O)=O |r| Show InChI InChI=1S/C16H18N2O4S/c1-16(2)12(15(21)22)18-13(20)11(14(18)23-16)17-10(19)8-9-6-4-3-5-7-9/h3-7,11-12,14H,8H2,1-2H3,(H,17,19)(H,21,22)/t11-,12+,14-/m1/s1	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	DrugBank Article PubMed	9.76E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Kyorin University School of Medicine Curated by ChEMBL					Assay Description TP_TRANSPORTER: inhibition of MTX uptake in OAT3-expressing S2 cells				J Pharmacol Exp Ther 302: 666-71 (2002) Article DOI: 10.1124/jpet.102.034330 BindingDB Entry DOI: 10.7270/Q2HH6MBN
					More data for this Ligand-Target Pair
Solute carrier family 22 member 8 (Homo sapiens (Human))	BDBM26193 (2-Hydroxybenzoate, I | 2-hydroxybenzoic acid | CHE...) Show SMILES OC(=O)c1ccccc1O Show InChI InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10)	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	1.02E+6	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Kyorin University School of Medicine Curated by ChEMBL					Assay Description TP_TRANSPORTER: inhibition of MTX uptake in OAT3-expressing S2 cells				J Pharmacol Exp Ther 302: 666-71 (2002) Article DOI: 10.1124/jpet.102.034330 BindingDB Entry DOI: 10.7270/Q2HH6MBN
					More data for this Ligand-Target Pair
Solute carrier family 22 member 8 (Homo sapiens (Human))	BDBM50022271 (2-(3-Benzoylphenyl)propionic acid | 2-(3-benzoylph...) Show SMILES CC(C(O)=O)c1cccc(c1)C(=O)c1ccccc1 Show InChI InChI=1S/C16H14O3/c1-11(16(18)19)13-8-5-9-14(10-13)15(17)12-6-3-2-4-7-12/h2-11H,1H3,(H,18,19)	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG PC cid PC sid PDB UniChem Patents Similars	DrugBank Article PubMed	1.16E+6	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Kyorin University School of Medicine Curated by ChEMBL					Assay Description TP_TRANSPORTER: inhibition of MTX uptake in OAT3-expressing S2 cells				J Pharmacol Exp Ther 302: 666-71 (2002) Article DOI: 10.1124/jpet.102.034330 BindingDB Entry DOI: 10.7270/Q2HH6MBN
					More data for this Ligand-Target Pair
Solute carrier family 22 member 8 (Homo sapiens (Human))	BDBM50009859 ((+-)-2-(p-isobutylphenyl)propionic acid | (+-)-alp...) Show SMILES CC(C)Cc1ccc(cc1)C(C)C(O)=O Show InChI InChI=1S/C13H18O2/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15/h4-7,9-10H,8H2,1-3H3,(H,14,15)	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG PC cid PC sid PDB UniChem Patents Similars	DrugBank Article PubMed	1.17E+6	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Kyorin University School of Medicine Curated by ChEMBL					Assay Description TP_TRANSPORTER: inhibition of MTX uptake in OAT3-expressing S2 cells				J Pharmacol Exp Ther 302: 666-71 (2002) Article DOI: 10.1124/jpet.102.034330 BindingDB Entry DOI: 10.7270/Q2HH6MBN
					More data for this Ligand-Target Pair
Solute carrier family 22 member 8 (Homo sapiens (Human))	BDBM85245 (CAS_36322-90-4 | NSC_4856 | Piroxicam) Show SMILES CN1C(C(=O)Nc2ccccn2)=C(O)c2ccccc2S1(=O)=O |t:12| Show InChI InChI=1S/C15H13N3O4S/c1-18-13(15(20)17-12-8-4-5-9-16-12)14(19)10-6-2-3-7-11(10)23(18,21)22/h2-9,19H,1H3,(H,16,17,20)	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase DrugBank MCE KEGG PC cid PC sid UniChem Patents Similars	DrugBank Article PubMed	1.20E+6	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Kyorin University School of Medicine Curated by ChEMBL					Assay Description TP_TRANSPORTER: inhibition of MTX uptake in OAT3-expressing S2 cells				J Pharmacol Exp Ther 302: 666-71 (2002) Article DOI: 10.1124/jpet.102.034330 BindingDB Entry DOI: 10.7270/Q2HH6MBN
					More data for this Ligand-Target Pair