Compile Data Set for Download or QSAR

Found 5 hits Enz. Inhib. hit(s) with all data for entry = 50000775   

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
Broad substrate specificity ATP-binding cassette transporter ABCG2 (Homo sapiens (Human))	BDBM50260355 (CHEMBL2063071) Show SMILES Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](COC(=O)CCCCCCCCCCC(=O)OC[C@H]3O[C@H](C[C@@H]3N=[N+]=[N-])n3cc(C)c(=O)[nH]c3=O)O2)c(=O)[nH]c1=O |r| Show InChI InChI=1S/C32H44N10O10/c1-19-15-41(31(47)35-29(19)45)25-13-21(37-39-33)23(51-25)17-49-27(43)11-9-7-5-3-4-6-8-10-12-28(44)50-18-24-22(38-40-34)14-26(52-24)42-16-20(2)30(46)36-32(42)48/h15-16,21-26H,3-14,17-18H2,1-2H3,(H,35,45,47)(H,36,46,48)/t21-,22-,23+,24+,25+,26+/m0/s1	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	4.30E+3	n/a	n/a	n/a	n/a	n/a	n/a
Purdue University Curated by ChEMBL					Assay Description Inhibition of human ABCG2 expressed in Sf9 cell membranes assessed as reduction in [125I]-IAAP binding incubated for 20 mins under UV light irradiati...				Bioorg Med Chem 25: 5128-5132 (2017) Article DOI: 10.1016/j.bmc.2017.07.001 BindingDB Entry DOI: 10.7270/Q2DB84BZ
					More data for this Ligand-Target Pair
ATP-dependent translocase ABCB1 (Homo sapiens (Human))	BDBM50260355 (CHEMBL2063071) Show SMILES Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](COC(=O)CCCCCCCCCCC(=O)OC[C@H]3O[C@H](C[C@@H]3N=[N+]=[N-])n3cc(C)c(=O)[nH]c3=O)O2)c(=O)[nH]c1=O |r| Show InChI InChI=1S/C32H44N10O10/c1-19-15-41(31(47)35-29(19)45)25-13-21(37-39-33)23(51-25)17-49-27(43)11-9-7-5-3-4-6-8-10-12-28(44)50-18-24-22(38-40-34)14-26(52-24)42-16-20(2)30(46)36-32(42)48/h15-16,21-26H,3-14,17-18H2,1-2H3,(H,35,45,47)(H,36,46,48)/t21-,22-,23+,24+,25+,26+/m0/s1	PDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	9.30E+3	n/a	n/a	n/a	n/a	n/a	n/a
Purdue University Curated by ChEMBL					Assay Description Inhibition of human MDR1 expressed in Sf9 cell membranes assessed as reduction in [125I]-IAAP binding incubated for 20 mins under UV light irradiatio...				Bioorg Med Chem 25: 5128-5132 (2017) Article DOI: 10.1016/j.bmc.2017.07.001 BindingDB Entry DOI: 10.7270/Q2DB84BZ
					More data for this Ligand-Target Pair
Broad substrate specificity ATP-binding cassette transporter ABCG2 (Homo sapiens (Human))	BDBM50260355 (CHEMBL2063071) Show SMILES Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](COC(=O)CCCCCCCCCCC(=O)OC[C@H]3O[C@H](C[C@@H]3N=[N+]=[N-])n3cc(C)c(=O)[nH]c3=O)O2)c(=O)[nH]c1=O |r| Show InChI InChI=1S/C32H44N10O10/c1-19-15-41(31(47)35-29(19)45)25-13-21(37-39-33)23(51-25)17-49-27(43)11-9-7-5-3-4-6-8-10-12-28(44)50-18-24-22(38-40-34)14-26(52-24)42-16-20(2)30(46)36-32(42)48/h15-16,21-26H,3-14,17-18H2,1-2H3,(H,35,45,47)(H,36,46,48)/t21-,22-,23+,24+,25+,26+/m0/s1	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.15E+4	n/a	n/a	n/a	n/a	n/a	n/a
Purdue University Curated by ChEMBL					Assay Description Inhibition of human ABCG2 expressed in Sf9 cell membranes assessed as reduction in [125I]-IAAP binding incubated for 20 mins under UV light irradiati...				Bioorg Med Chem 25: 5128-5132 (2017) Article DOI: 10.1016/j.bmc.2017.07.001 BindingDB Entry DOI: 10.7270/Q2DB84BZ
					More data for this Ligand-Target Pair
Broad substrate specificity ATP-binding cassette transporter ABCG2 (Homo sapiens (Human))	BDBM50260356 (CHEMBL2063072) Show SMILES Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](COC(=O)CCCCCCCCCCCCC(=O)OC[C@H]3O[C@H](C[C@@H]3N=[N+]=[N-])n3cc(C)c(=O)[nH]c3=O)O2)c(=O)[nH]c1=O |r| Show InChI InChI=1S/C34H48N10O10/c1-21-17-43(33(49)37-31(21)47)27-15-23(39-41-35)25(53-27)19-51-29(45)13-11-9-7-5-3-4-6-8-10-12-14-30(46)52-20-26-24(40-42-36)16-28(54-26)44-18-22(2)32(48)38-34(44)50/h17-18,23-28H,3-16,19-20H2,1-2H3,(H,37,47,49)(H,38,48,50)/t23-,24-,25+,26+,27+,28+/m0/s1	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.33E+4	n/a	n/a	n/a	n/a	n/a	n/a
Purdue University Curated by ChEMBL					Assay Description Inhibition of human ABCG2 expressed in Sf9 cell membranes assessed as reduction in [125I]-IAAP binding incubated for 20 mins under UV light irradiati...				Bioorg Med Chem 25: 5128-5132 (2017) Article DOI: 10.1016/j.bmc.2017.07.001 BindingDB Entry DOI: 10.7270/Q2DB84BZ
					More data for this Ligand-Target Pair
Broad substrate specificity ATP-binding cassette transporter ABCG2 (Homo sapiens (Human))	BDBM50260357 (CHEMBL2063070) Show SMILES Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](COC(=O)CCCCCCCCC(=O)OC[C@H]3O[C@H](C[C@@H]3N=[N+]=[N-])n3cc(C)c(=O)[nH]c3=O)O2)c(=O)[nH]c1=O |r| Show InChI InChI=1S/C30H40N10O10/c1-17-13-39(29(45)33-27(17)43)23-11-19(35-37-31)21(49-23)15-47-25(41)9-7-5-3-4-6-8-10-26(42)48-16-22-20(36-38-32)12-24(50-22)40-14-18(2)28(44)34-30(40)46/h13-14,19-24H,3-12,15-16H2,1-2H3,(H,33,43,45)(H,34,44,46)/t19-,20-,21+,22+,23+,24+/m0/s1	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.82E+4	n/a	n/a	n/a	n/a	n/a	n/a
Purdue University Curated by ChEMBL					Assay Description Inhibition of human ABCG2 expressed in Sf9 cell membranes assessed as reduction in [125I]-IAAP binding incubated for 20 mins under UV light irradiati...				Bioorg Med Chem 25: 5128-5132 (2017) Article DOI: 10.1016/j.bmc.2017.07.001 BindingDB Entry DOI: 10.7270/Q2DB84BZ
					More data for this Ligand-Target Pair