Compile Data Set for Download or QSAR

Found 6 hits Enz. Inhib. hit(s) with all data for entry = 50002270   

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-dependent translocase ABCB1 (Homo sapiens (Human))	BDBM50456439 (CHEMBL4206925) Show SMILES CC(C)C[C@@H]1N2C(=O)[C@](NC(=O)[C@H]3CN(C)[C@]4(C)Cc5c(Br)[nH]c6cccc(C4=C3)c56)(O[C@@]2(O)C2CCCN2C1=O)C(C)C |r,c:29| Show InChI InChI=1S/C33H42BrN5O5/c1-17(2)13-24-29(41)38-12-8-11-25(38)33(43)39(24)30(42)32(44-33,18(3)4)36-28(40)19-14-22-20-9-7-10-23-26(20)21(27(34)35-23)15-31(22,5)37(6)16-19/h7,9-10,14,17-19,24-25,35,43H,8,11-13,15-16H2,1-6H3,(H,36,40)/t19-,24+,25?,31-,32-,33+/m1/s1	PDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	2.80E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
CSIR - Indian Institute of Integrative Medicine Curated by ChEMBL					Assay Description Inhibition of human MDR1 expressed in pig LLC-PK1 cells assessed as reduction in calcein-AM efflux preincubated for 30 mins followed by calcein-AM ad...				Eur J Med Chem 138: 273-292 (2017) Article DOI: 10.1016/j.ejmech.2017.06.047 BindingDB Entry DOI: 10.7270/Q23J3GKM
					More data for this Ligand-Target Pair
ATP-dependent translocase ABCB1 (Homo sapiens (Human))	BDBM50456439 (CHEMBL4206925) Show SMILES CC(C)C[C@@H]1N2C(=O)[C@](NC(=O)[C@H]3CN(C)[C@]4(C)Cc5c(Br)[nH]c6cccc(C4=C3)c56)(O[C@@]2(O)C2CCCN2C1=O)C(C)C |r,c:29| Show InChI InChI=1S/C33H42BrN5O5/c1-17(2)13-24-29(41)38-12-8-11-25(38)33(43)39(24)30(42)32(44-33,18(3)4)36-28(40)19-14-22-20-9-7-10-23-26(20)21(27(34)35-23)15-31(22,5)37(6)16-19/h7,9-10,14,17-19,24-25,35,43H,8,11-13,15-16H2,1-6H3,(H,36,40)/t19-,24+,25?,31-,32-,33+/m1/s1	PDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	4.00E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
CSIR - Indian Institute of Integrative Medicine Curated by ChEMBL					Assay Description Inhibition of human MDR1 expressed in pig LLC-PK1 cells assessed as reduction in [3H]vinblastine efflux after 1 hr by scintillation counting method				Eur J Med Chem 138: 273-292 (2017) Article DOI: 10.1016/j.ejmech.2017.06.047 BindingDB Entry DOI: 10.7270/Q23J3GKM
					More data for this Ligand-Target Pair
ATP-dependent translocase ABCB1 (Homo sapiens (Human))	BDBM50292495 (((2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihyd...) Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COC(=O)c2ccc(cc2)S(F)(=O)=O)[C@@H](O)[C@H]1O |r| Show InChI InChI=1S/C17H16FN5O7S/c18-31(27,28)9-3-1-8(2-4-9)17(26)29-5-10-12(24)13(25)16(30-10)23-7-22-11-14(19)20-6-21-15(11)23/h1-4,6-7,10,12-13,16,24-25H,5H2,(H2,19,20,21)/t10-,12-,13-,16-/m1/s1	PDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	170	n/a	n/a	n/a	n/a	n/a	n/a
CSIR - Indian Institute of Integrative Medicine Curated by ChEMBL					Assay Description Inhibition of [125I]IAAP labeling to human MDR1 expressed in baculovirus infected insect cell membranes by electrophoresis method				Eur J Med Chem 138: 273-292 (2017) Article DOI: 10.1016/j.ejmech.2017.06.047 BindingDB Entry DOI: 10.7270/Q23J3GKM
					More data for this Ligand-Target Pair
ATP-dependent translocase ABCB1 (Homo sapiens (Human))	BDBM50292495 (((2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihyd...) Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COC(=O)c2ccc(cc2)S(F)(=O)=O)[C@@H](O)[C@H]1O |r| Show InChI InChI=1S/C17H16FN5O7S/c18-31(27,28)9-3-1-8(2-4-9)17(26)29-5-10-12(24)13(25)16(30-10)23-7-22-11-14(19)20-6-21-15(11)23/h1-4,6-7,10,12-13,16,24-25H,5H2,(H2,19,20,21)/t10-,12-,13-,16-/m1/s1	PDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	210	n/a	n/a	n/a	n/a	n/a	n/a
CSIR - Indian Institute of Integrative Medicine Curated by ChEMBL					Assay Description Inhibition of human MDR1 ATPase activity expressed in baculovirus infected insect cells preincubated for 30 mins followed by ATP addition measured af...				Eur J Med Chem 138: 273-292 (2017) Article DOI: 10.1016/j.ejmech.2017.06.047 BindingDB Entry DOI: 10.7270/Q23J3GKM
					More data for this Ligand-Target Pair
ATP-dependent translocase ABCB1 (Homo sapiens (Human))	BDBM50292495 (((2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihyd...) Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COC(=O)c2ccc(cc2)S(F)(=O)=O)[C@@H](O)[C@H]1O |r| Show InChI InChI=1S/C17H16FN5O7S/c18-31(27,28)9-3-1-8(2-4-9)17(26)29-5-10-12(24)13(25)16(30-10)23-7-22-11-14(19)20-6-21-15(11)23/h1-4,6-7,10,12-13,16,24-25H,5H2,(H2,19,20,21)/t10-,12-,13-,16-/m1/s1	PDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	680	n/a	n/a	n/a	n/a	n/a	n/a
CSIR - Indian Institute of Integrative Medicine Curated by ChEMBL					Assay Description Displacement of 8-azido[alpha-32P]ATP from human MDR1 expressed in baculovirus infected insect cell membranes by phosphorimaging method				Eur J Med Chem 138: 273-292 (2017) Article DOI: 10.1016/j.ejmech.2017.06.047 BindingDB Entry DOI: 10.7270/Q23J3GKM
					More data for this Ligand-Target Pair
Broad substrate specificity ATP-binding cassette transporter ABCG2 (Homo sapiens (Human))	BDBM50017712 ((-)-reserpine | (3beta,16beta,17alpha,18beta,20alp...) Show SMILES CO[C@H]1[C@@H](C[C@@H]2CN3CCc4c([nH]c5cc(OC)ccc45)[C@H]3C[C@@H]2[C@@H]1C(=O)OC)OC(=O)c1cc(OC)c(OC)c(OC)c1 |r| Show InChI InChI=1S/C33H40N2O9/c1-38-19-7-8-20-21-9-10-35-16-18-13-27(44-32(36)17-11-25(39-2)30(41-4)26(12-17)40-3)31(42-5)28(33(37)43-6)22(18)15-24(35)29(21)34-23(20)14-19/h7-8,11-12,14,18,22,24,27-28,31,34H,9-10,13,15-16H2,1-6H3/t18-,22+,24-,27-,28+,31+/m1/s1	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	1.26E+4	n/a	n/a	n/a	n/a	n/a	n/a
CSIR - Indian Institute of Integrative Medicine Curated by ChEMBL					Assay Description Inhibition of BCRP (unknown origin)				Eur J Med Chem 138: 273-292 (2017) Article DOI: 10.1016/j.ejmech.2017.06.047 BindingDB Entry DOI: 10.7270/Q23J3GKM
					More data for this Ligand-Target Pair