Compile Data Set for Download or QSAR

Found 5 hits Enz. Inhib. hit(s) with all data for entry = 50033079   

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
ATP-binding cassette sub-family C member 3 (Homo sapiens (Human))	BDBM50103642 (4-(6-amino-5-bromo-2-(4-cyanophenylamino)pyrimidin...) Show SMILES Cc1cc(cc(C)c1Oc1nc(Nc2ccc(cc2)C#N)nc(N)c1Br)C#N Show InChI InChI=1S/C20H15BrN6O/c1-11-7-14(10-23)8-12(2)17(11)28-19-16(21)18(24)26-20(27-19)25-15-5-3-13(9-22)4-6-15/h3-8H,1-2H3,(H3,24,25,26,27)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	5.10E+3	n/a	n/a	n/a	n/a	n/a	n/a
University Hospital Heidelberg Curated by ChEMBL					Assay Description Inhibition of MRP3 expressed in MDCK2 cells assessed as cell growth inhibition by calcein and pheophorbide A efflux assays				Antimicrob Agents Chemother 55: 1282-4 (2011) Article DOI: 10.1128/AAC.01527-10 BindingDB Entry DOI: 10.7270/Q27S7P2J
					More data for this Ligand-Target Pair
Broad substrate specificity ATP-binding cassette transporter ABCG2 (Homo sapiens (Human))	BDBM50103642 (4-(6-amino-5-bromo-2-(4-cyanophenylamino)pyrimidin...) Show SMILES Cc1cc(cc(C)c1Oc1nc(Nc2ccc(cc2)C#N)nc(N)c1Br)C#N Show InChI InChI=1S/C20H15BrN6O/c1-11-7-14(10-23)8-12(2)17(11)28-19-16(21)18(24)26-20(27-19)25-15-5-3-13(9-22)4-6-15/h3-8H,1-2H3,(H3,24,25,26,27)	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	6.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
University Hospital Heidelberg Curated by ChEMBL					Assay Description Inhibition of BCRP expressed in MDCK2 cells assessed as cell growth inhibition by calcein and pheophorbide A efflux assays				Antimicrob Agents Chemother 55: 1282-4 (2011) Article DOI: 10.1128/AAC.01527-10 BindingDB Entry DOI: 10.7270/Q27S7P2J
					More data for this Ligand-Target Pair
ATP-dependent translocase ABCB1 (Homo sapiens (Human))	BDBM50103642 (4-(6-amino-5-bromo-2-(4-cyanophenylamino)pyrimidin...) Show SMILES Cc1cc(cc(C)c1Oc1nc(Nc2ccc(cc2)C#N)nc(N)c1Br)C#N Show InChI InChI=1S/C20H15BrN6O/c1-11-7-14(10-23)8-12(2)17(11)28-19-16(21)18(24)26-20(27-19)25-15-5-3-13(9-22)4-6-15/h3-8H,1-2H3,(H3,24,25,26,27)	PDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	7.60E+3	n/a	n/a	n/a	n/a	n/a	n/a
University Hospital Heidelberg Curated by ChEMBL					Assay Description Inhibition of MDR1 expressed in MDCK2 cells assessed as inhibition of cell proliferation by calcein and pheophorbide A efflux assays				Antimicrob Agents Chemother 55: 1282-4 (2011) Article DOI: 10.1128/AAC.01527-10 BindingDB Entry DOI: 10.7270/Q27S7P2J
					More data for this Ligand-Target Pair
ATP-binding cassette sub-family C member 2 (Homo sapiens (Human))	BDBM50103642 (4-(6-amino-5-bromo-2-(4-cyanophenylamino)pyrimidin...) Show SMILES Cc1cc(cc(C)c1Oc1nc(Nc2ccc(cc2)C#N)nc(N)c1Br)C#N Show InChI InChI=1S/C20H15BrN6O/c1-11-7-14(10-23)8-12(2)17(11)28-19-16(21)18(24)26-20(27-19)25-15-5-3-13(9-22)4-6-15/h3-8H,1-2H3,(H3,24,25,26,27)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	7.80E+3	n/a	n/a	n/a	n/a	n/a	n/a
University Hospital Heidelberg Curated by ChEMBL					Assay Description Inhibition of MRP2 expressed in MDCK2 cells assessed as cell growth inhibition by calcein and pheophorbide A efflux assays				Antimicrob Agents Chemother 55: 1282-4 (2011) Article DOI: 10.1128/AAC.01527-10 BindingDB Entry DOI: 10.7270/Q27S7P2J
					More data for this Ligand-Target Pair
Multidrug resistance-associated protein 1 (Homo sapiens (Human))	BDBM50103642 (4-(6-amino-5-bromo-2-(4-cyanophenylamino)pyrimidin...) Show SMILES Cc1cc(cc(C)c1Oc1nc(Nc2ccc(cc2)C#N)nc(N)c1Br)C#N Show InChI InChI=1S/C20H15BrN6O/c1-11-7-14(10-23)8-12(2)17(11)28-19-16(21)18(24)26-20(27-19)25-15-5-3-13(9-22)4-6-15/h3-8H,1-2H3,(H3,24,25,26,27)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	8.50E+3	n/a	n/a	n/a	n/a	n/a	n/a
University Hospital Heidelberg Curated by ChEMBL					Assay Description Inhibition of MRP1 expressed in MDCK2 cells assessed as cell growth inhibition by calcein and pheophorbide A efflux assays				Antimicrob Agents Chemother 55: 1282-4 (2011) Article DOI: 10.1128/AAC.01527-10 BindingDB Entry DOI: 10.7270/Q27S7P2J
					More data for this Ligand-Target Pair