Compile Data Set for Download or QSAR

Found 6 hits Enz. Inhib. hit(s) with all data for entry = 50042055   

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 2 (Rattus norvegicus)	BDBM50420230 (CHEMBL2074750) Show SMILES CC1=C(C=C)\C(NC1=O)=C\c1[nH]c(Cc2[nH]c(\C=C3/NC(=O)C(C=C)=C3C)c(C)c2CCC(=O)OC2OC([C@H](O)C(O)C2O)C(O)=O)c(CCC(=O)O[C@@H]2OC([C@@H](O)C(O)C2O)C(O)=O)c1C |r,c:1,25| Show InChI InChI=1S/C45H52N4O18/c1-7-20-19(6)40(58)49-27(20)14-25-18(5)23(10-12-31(51)65-45-37(57)33(53)35(55)39(67-45)43(62)63)29(47-25)15-28-22(17(4)24(46-28)13-26-16(3)21(8-2)41(59)48-26)9-11-30(50)64-44-36(56)32(52)34(54)38(66-44)42(60)61/h7-8,13-14,32-39,44-47,52-57H,1-2,9-12,15H2,3-6H3,(H,48,59)(H,49,58)(H,60,61)(H,62,63)/b26-13-,27-14-/t32?,33?,34-,35+,36?,37?,38?,39?,44?,45-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	100	n/a	n/a	n/a	n/a	n/a	n/a
Deutsches Krebsforschungszentrum Curated by ChEMBL					Assay Description TP_TRANSPORTER: inhibition of LTC4 uptake (LTC4: 0.05 uM) in bile canalicular membranes from Wistar rat				Biochem J 327: 305-10 (1997) BindingDB Entry DOI: 10.7270/Q2ZP47D0
					More data for this Ligand-Target Pair
ATP-binding cassette sub-family C member 2 (Rattus norvegicus)	BDBM50420229 (CHEMBL2074720) Show SMILES CC1=C(C=C)\C(NC1=O)=C\c1[nH]c(Cc2[nH]c(\C=C3/NC(=O)C(C=C)=C3C)c(C)c2CCC(O)=O)c(CCC(=O)O[C@@H]2OC([C@@H](O)C(O)C2O)C(O)=O)c1C |r,c:1,25| Show InChI InChI=1S/C39H44N4O12/c1-7-20-19(6)36(50)43-27(20)14-25-18(5)23(10-12-31(46)54-39-34(49)32(47)33(48)35(55-39)38(52)53)29(41-25)15-28-22(9-11-30(44)45)17(4)24(40-28)13-26-16(3)21(8-2)37(51)42-26/h7-8,13-14,32-35,39-41,47-49H,1-2,9-12,15H2,3-6H3,(H,42,51)(H,43,50)(H,44,45)(H,52,53)/b26-13-,27-14-/t32?,33-,34?,35?,39+/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	120	n/a	n/a	n/a	n/a	n/a	n/a
Deutsches Krebsforschungszentrum Curated by ChEMBL					Assay Description TP_TRANSPORTER: inhibition of LTC4 uptake (LTC4: 0.05 uM) in bile canalicular membranes from Wistar rat				Biochem J 327: 305-10 (1997) BindingDB Entry DOI: 10.7270/Q2ZP47D0
					More data for this Ligand-Target Pair
ATP-binding cassette sub-family C member 2 (Homo sapiens (Human))	BDBM50420229 (CHEMBL2074720) Show SMILES CC1=C(C=C)\C(NC1=O)=C\c1[nH]c(Cc2[nH]c(\C=C3/NC(=O)C(C=C)=C3C)c(C)c2CCC(O)=O)c(CCC(=O)O[C@@H]2OC([C@@H](O)C(O)C2O)C(O)=O)c1C |r,c:1,25| Show InChI InChI=1S/C39H44N4O12/c1-7-20-19(6)36(50)43-27(20)14-25-18(5)23(10-12-31(46)54-39-34(49)32(47)33(48)35(55-39)38(52)53)29(41-25)15-28-22(9-11-30(44)45)17(4)24(40-28)13-26-16(3)21(8-2)37(51)42-26/h7-8,13-14,32-35,39-41,47-49H,1-2,9-12,15H2,3-6H3,(H,42,51)(H,43,50)(H,44,45)(H,52,53)/b26-13-,27-14-/t32?,33-,34?,35?,39+/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	280	n/a	n/a	n/a	n/a	n/a	n/a
Deutsches Krebsforschungszentrum Curated by ChEMBL					Assay Description TP_TRANSPORTER: inhibition of LTC4 uptake (LTC4: 0.05 uM) in HepG2 cells				Biochem J 327: 305-10 (1997) BindingDB Entry DOI: 10.7270/Q2ZP47D0
					More data for this Ligand-Target Pair
ATP-binding cassette sub-family C member 2 (Homo sapiens (Human))	BDBM50420230 (CHEMBL2074750) Show SMILES CC1=C(C=C)\C(NC1=O)=C\c1[nH]c(Cc2[nH]c(\C=C3/NC(=O)C(C=C)=C3C)c(C)c2CCC(=O)OC2OC([C@H](O)C(O)C2O)C(O)=O)c(CCC(=O)O[C@@H]2OC([C@@H](O)C(O)C2O)C(O)=O)c1C |r,c:1,25| Show InChI InChI=1S/C45H52N4O18/c1-7-20-19(6)40(58)49-27(20)14-25-18(5)23(10-12-31(51)65-45-37(57)33(53)35(55)39(67-45)43(62)63)29(47-25)15-28-22(17(4)24(46-28)13-26-16(3)21(8-2)41(59)48-26)9-11-30(50)64-44-36(56)32(52)34(54)38(66-44)42(60)61/h7-8,13-14,32-39,44-47,52-57H,1-2,9-12,15H2,3-6H3,(H,48,59)(H,49,58)(H,60,61)(H,62,63)/b26-13-,27-14-/t32?,33?,34-,35+,36?,37?,38?,39?,44?,45-/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	400	n/a	n/a	n/a	n/a	n/a	n/a
Deutsches Krebsforschungszentrum Curated by ChEMBL					Assay Description TP_TRANSPORTER: inhibition of LTC4 uptake (LTC4: 0.05 uM) in HepG2 cells				Biochem J 327: 305-10 (1997) BindingDB Entry DOI: 10.7270/Q2ZP47D0
					More data for this Ligand-Target Pair
Multidrug resistance-associated protein 1 (Homo sapiens (Human))	BDBM50420229 (CHEMBL2074720) Show SMILES CC1=C(C=C)\C(NC1=O)=C\c1[nH]c(Cc2[nH]c(\C=C3/NC(=O)C(C=C)=C3C)c(C)c2CCC(O)=O)c(CCC(=O)O[C@@H]2OC([C@@H](O)C(O)C2O)C(O)=O)c1C |r,c:1,25| Show InChI InChI=1S/C39H44N4O12/c1-7-20-19(6)36(50)43-27(20)14-25-18(5)23(10-12-31(46)54-39-34(49)32(47)33(48)35(55-39)38(52)53)29(41-25)15-28-22(9-11-30(44)45)17(4)24(40-28)13-26-16(3)21(8-2)37(51)42-26/h7-8,13-14,32-35,39-41,47-49H,1-2,9-12,15H2,3-6H3,(H,42,51)(H,43,50)(H,44,45)(H,52,53)/b26-13-,27-14-/t32?,33-,34?,35?,39+/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	420	n/a	n/a	n/a	n/a	n/a	n/a
Deutsches Krebsforschungszentrum Curated by ChEMBL					Assay Description TP_TRANSPORTER: inhibition of LTC4 uptake (LTC4: 0.05 uM) in membrane vesicle from MRP1-expressing HeLa cells				Biochem J 327: 305-10 (1997) BindingDB Entry DOI: 10.7270/Q2ZP47D0
					More data for this Ligand-Target Pair
Multidrug resistance-associated protein 1 (Homo sapiens (Human))	BDBM50420230 (CHEMBL2074750) Show SMILES CC1=C(C=C)\C(NC1=O)=C\c1[nH]c(Cc2[nH]c(\C=C3/NC(=O)C(C=C)=C3C)c(C)c2CCC(=O)OC2OC([C@H](O)C(O)C2O)C(O)=O)c(CCC(=O)O[C@@H]2OC([C@@H](O)C(O)C2O)C(O)=O)c1C |r,c:1,25| Show InChI InChI=1S/C45H52N4O18/c1-7-20-19(6)40(58)49-27(20)14-25-18(5)23(10-12-31(51)65-45-37(57)33(53)35(55)39(67-45)43(62)63)29(47-25)15-28-22(17(4)24(46-28)13-26-16(3)21(8-2)41(59)48-26)9-11-30(50)64-44-36(56)32(52)34(54)38(66-44)42(60)61/h7-8,13-14,32-39,44-47,52-57H,1-2,9-12,15H2,3-6H3,(H,48,59)(H,49,58)(H,60,61)(H,62,63)/b26-13-,27-14-/t32?,33?,34-,35+,36?,37?,38?,39?,44?,45-/m1/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	750	n/a	n/a	n/a	n/a	n/a	n/a
Deutsches Krebsforschungszentrum Curated by ChEMBL					Assay Description TP_TRANSPORTER: inhibition of LTC4 uptake (LTC4: 0.05 uM) in membrane vesicle from MRP1-expressing HeLa cells				Biochem J 327: 305-10 (1997) BindingDB Entry DOI: 10.7270/Q2ZP47D0
					More data for this Ligand-Target Pair