Compile Data Set for Download or QSAR

Found 13 hits Enz. Inhib. hit(s) with all data for entry = 50018325   

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/bile acid cotransporter (Homo sapiens (Human))	BDBM50421815 (CHEMBL5276478) Show SMILES COc1cc(Cc2cnc(N)nc2N)ccc1N Show InChI InChI=1S/C12H15N5O/c1-18-10-5-7(2-3-9(10)13)4-8-6-16-12(15)17-11(8)14/h2-3,5-6H,4,13H2,1H3,(H4,14,15,16,17)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars		2.55E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
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Sodium/bile acid cotransporter (Homo sapiens (Human))	BDBM50421812 (CHEMBL5279244) Show SMILES CCCc1cc(Cc2cnc(N)nc2N)cc(CC)c1O Show InChI InChI=1S/C16H22N4O/c1-3-5-12-7-10(6-11(4-2)14(12)21)8-13-9-19-16(18)20-15(13)17/h6-7,9,21H,3-5,8H2,1-2H3,(H4,17,18,19,20)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars		4.21E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
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Sodium/bile acid cotransporter (Homo sapiens (Human))	BDBM50421811 (CHEMBL5287944) Show SMILES CCOc1cc(Cc2cnc(N)nc2N)cc(OCC)c1OCC Show InChI InChI=1S/C17H24N4O3/c1-4-22-13-8-11(7-12-10-20-17(19)21-16(12)18)9-14(23-5-2)15(13)24-6-3/h8-10H,4-7H2,1-3H3,(H4,18,19,20,21)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars		5.38E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
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Ileal sodium/bile acid cotransporter (Homo sapiens (Human))	BDBM50421811 (CHEMBL5287944) Show SMILES CCOc1cc(Cc2cnc(N)nc2N)cc(OCC)c1OCC Show InChI InChI=1S/C17H24N4O3/c1-4-22-13-8-11(7-12-10-20-17(19)21-16(12)18)9-14(23-5-2)15(13)24-6-3/h8-10H,4-7H2,1-3H3,(H4,18,19,20,21)	KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars		6.45E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
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Ileal sodium/bile acid cotransporter (Homo sapiens (Human))	BDBM50421815 (CHEMBL5276478) Show SMILES COc1cc(Cc2cnc(N)nc2N)ccc1N Show InChI InChI=1S/C12H15N5O/c1-18-10-5-7(2-3-9(10)13)4-8-6-16-12(15)17-11(8)14/h2-3,5-6H,4,13H2,1H3,(H4,14,15,16,17)	KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars		8.39E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
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Sodium/bile acid cotransporter (Homo sapiens (Human))	BDBM50421813 (CHEMBL5272039) Show SMILES Nc1ncc(Cc2cc(Cl)c(N)c(Cl)c2)c(N)n1 Show InChI InChI=1S/C11H11Cl2N5/c12-7-2-5(3-8(13)9(7)14)1-6-4-17-11(16)18-10(6)15/h2-4H,1,14H2,(H4,15,16,17,18)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars		9.29E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
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Sodium/bile acid cotransporter (Homo sapiens (Human))	BDBM50421814 (CHEMBL5287717) Show SMILES COc1c(I)cc(Cc2cnc(N)nc2N)cc1I Show InChI InChI=1S/C12H12I2N4O/c1-19-10-8(13)3-6(4-9(10)14)2-7-5-17-12(16)18-11(7)15/h3-5H,2H2,1H3,(H4,15,16,17,18)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars		1.18E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
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Ileal sodium/bile acid cotransporter (Homo sapiens (Human))	BDBM50421814 (CHEMBL5287717) Show SMILES COc1c(I)cc(Cc2cnc(N)nc2N)cc1I Show InChI InChI=1S/C12H12I2N4O/c1-19-10-8(13)3-6(4-9(10)14)2-7-5-17-12(16)18-11(7)15/h3-5H,2H2,1H3,(H4,15,16,17,18)	KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars		1.52E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
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Ileal sodium/bile acid cotransporter (Homo sapiens (Human))	BDBM50421813 (CHEMBL5272039) Show SMILES Nc1ncc(Cc2cc(Cl)c(N)c(Cl)c2)c(N)n1 Show InChI InChI=1S/C11H11Cl2N5/c12-7-2-5(3-8(13)9(7)14)1-6-4-17-11(16)18-10(6)15/h2-4H,1,14H2,(H4,15,16,17,18)	KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars		1.56E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
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Ileal sodium/bile acid cotransporter (Homo sapiens (Human))	BDBM50421812 (CHEMBL5279244) Show SMILES CCCc1cc(Cc2cnc(N)nc2N)cc(CC)c1O Show InChI InChI=1S/C16H22N4O/c1-3-5-12-7-10(6-11(4-2)14(12)21)8-13-9-19-16(18)20-15(13)17/h6-7,9,21H,3-5,8H2,1-2H3,(H4,17,18,19,20)	KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars		2.04E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
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Platelet-derived growth factor receptor alpha/beta (Mus musculus (mouse))	BDBM50421810 (CHEMBL5271349) Show SMILES COc1c(C)cc(Cc2cnc(N)nc2N)cc1C(C)(C)C Show InChI InChI=1S/C17H24N4O/c1-10-6-11(7-12-9-20-16(19)21-15(12)18)8-13(14(10)22-5)17(2,3)4/h6,8-9H,7H2,1-5H3,(H4,18,19,20,21)	MMDB KEGG UniProtKB/SwissProt DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars		n/a	n/a	6.50E+3	n/a	n/a	n/a	n/a	n/a	n/a
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Platelet-derived growth factor receptor alpha/beta (Mus musculus (mouse))	BDBM50421809 (CHEMBL5278431) Show SMILES CCCCC(CC)COc1c(CC)cc(Cc2cnc(N)nc2N)cc1CC Show InChI InChI=1S/C23H36N4O/c1-5-9-10-16(6-2)15-28-21-18(7-3)11-17(12-19(21)8-4)13-20-14-26-23(25)27-22(20)24/h11-12,14,16H,5-10,13,15H2,1-4H3,(H4,24,25,26,27)	MMDB KEGG UniProtKB/SwissProt DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars		n/a	n/a	1.09E+4	n/a	n/a	n/a	n/a	n/a	n/a
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Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM50421808 (CHEMBL5282058) Show SMILES Cc1cc(Cc2cnc(N)nc2N)cc(C)c1O Show InChI InChI=1S/C13H16N4O/c1-7-3-9(4-8(2)11(7)18)5-10-6-16-13(15)17-12(10)14/h3-4,6,18H,5H2,1-2H3,(H4,14,15,16,17)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars		n/a	n/a	1.25E+5	n/a	n/a	n/a	n/a	n/a	n/a
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