Compile Data Set for Download or QSAR

Found 9 hits Enz. Inhib. hit(s) with all data for assayid = 3 entry = 7072   

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
Bile salt export pump (Homo sapiens (Human))	BDBM172715 (US9090657, DEBIO-025, 2) Show SMILES CCC1NC(=O)C(C(O)C(C)C\C=C\C)N(C)C(=O)C(C(C)C)N(C)C(=O)C(CC(C)C)N(C)C(=O)C(CC(C)C)N(C)C(=O)C(C)NC(=O)C(C)NC(=O)C(CC(C)C)N(C)C(=O)C(NC(=O)C(C(C)C)N(CC)C(=O)C(C)N(C)C1=O)C(C)C Show InChI InChI=1S/C63H113N11O12/c1-26-29-30-40(16)52(75)51-56(79)66-44(27-2)59(82)68(20)43(19)58(81)74(28-3)49(38(12)13)55(78)67-48(37(10)11)62(85)69(21)45(31-34(4)5)54(77)64-41(17)53(76)65-42(18)57(80)70(22)46(32-35(6)7)60(83)71(23)47(33-36(8)9)61(84)72(24)50(39(14)15)63(86)73(51)25/h26,29,34-52,75H,27-28,30-33H2,1-25H3,(H,64,77)(H,65,76)(H,66,79)(H,67,78)/b29-26+	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	180	n/a	n/a	n/a	n/a	n/a	37
NEUROVIVE PHARMACEUTICAL AB US Patent					Assay Description To assess the inhibition of the MRP2, MRP3 and BSEP efflux transporters, an in vitro vesicular transporter assay from Solvo Biotechnology Inc. was us...				US Patent US9090657 (2015) BindingDB Entry DOI: 10.7270/Q22Z148H
					More data for this Ligand-Target Pair
Bile salt export pump (Homo sapiens (Human))	BDBM172718 (US11802108, Compound CSA | US9090657, Cyclosporine...) Show SMILES CCC1NC(=O)C(C(O)C(C)C\C=C\C)N(C)C(=O)C(C(C)C)N(C)C(=O)C(CC(C)C)N(C)C(=O)C(CC(C)C)N(C)C(=O)C(C)NC(=O)C(C)NC(=O)C(CC(C)C)N(C)C(=O)C(NC(=O)C(CC(C)C)N(C)C(=O)CN(C)C1=O)C(C)C Show InChI InChI=1S/C62H111N11O12/c1-25-27-28-40(15)52(75)51-56(79)65-43(26-2)58(81)67(18)33-48(74)68(19)44(29-34(3)4)55(78)66-49(38(11)12)61(84)69(20)45(30-35(5)6)54(77)63-41(16)53(76)64-42(17)57(80)70(21)46(31-36(7)8)59(82)71(22)47(32-37(9)10)60(83)72(23)50(39(13)14)62(85)73(51)24/h25,27,34-47,49-52,75H,26,28-33H2,1-24H3,(H,63,77)(H,64,76)(H,65,79)(H,66,78)/b27-25+	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase KEGG PC cid PC sid UniChem Similars	US Patent	n/a	n/a	460	n/a	n/a	n/a	n/a	n/a	37
NEUROVIVE PHARMACEUTICAL AB US Patent					Assay Description To assess the inhibition of the MRP2, MRP3 and BSEP efflux transporters, an in vitro vesicular transporter assay from Solvo Biotechnology Inc. was us...				US Patent US9090657 (2015) BindingDB Entry DOI: 10.7270/Q22Z148H
					More data for this Ligand-Target Pair
ATP-binding cassette sub-family C member 2 (Homo sapiens (Human))	BDBM172718 (US11802108, Compound CSA | US9090657, Cyclosporine...) Show SMILES CCC1NC(=O)C(C(O)C(C)C\C=C\C)N(C)C(=O)C(C(C)C)N(C)C(=O)C(CC(C)C)N(C)C(=O)C(CC(C)C)N(C)C(=O)C(C)NC(=O)C(C)NC(=O)C(CC(C)C)N(C)C(=O)C(NC(=O)C(CC(C)C)N(C)C(=O)CN(C)C1=O)C(C)C Show InChI InChI=1S/C62H111N11O12/c1-25-27-28-40(15)52(75)51-56(79)65-43(26-2)58(81)67(18)33-48(74)68(19)44(29-34(3)4)55(78)66-49(38(11)12)61(84)69(20)45(30-35(5)6)54(77)63-41(16)53(76)64-42(17)57(80)70(21)46(31-36(7)8)59(82)71(22)47(32-37(9)10)60(83)72(23)50(39(13)14)62(85)73(51)24/h25,27,34-47,49-52,75H,26,28-33H2,1-24H3,(H,63,77)(H,64,76)(H,65,79)(H,66,78)/b27-25+	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase KEGG PC cid PC sid UniChem Similars	US Patent	n/a	n/a	3.10E+3	n/a	n/a	n/a	n/a	n/a	37
NEUROVIVE PHARMACEUTICAL AB US Patent					Assay Description To assess the inhibition of the MRP2, MRP3 and BSEP efflux transporters, an in vitro vesicular transporter assay from Solvo Biotechnology Inc. was us...				US Patent US9090657 (2015) BindingDB Entry DOI: 10.7270/Q22Z148H
					More data for this Ligand-Target Pair
ATP-binding cassette sub-family C member 2 (Homo sapiens (Human))	BDBM172718 (US11802108, Compound CSA | US9090657, Cyclosporine...) Show SMILES CCC1NC(=O)C(C(O)C(C)C\C=C\C)N(C)C(=O)C(C(C)C)N(C)C(=O)C(CC(C)C)N(C)C(=O)C(CC(C)C)N(C)C(=O)C(C)NC(=O)C(C)NC(=O)C(CC(C)C)N(C)C(=O)C(NC(=O)C(CC(C)C)N(C)C(=O)CN(C)C1=O)C(C)C Show InChI InChI=1S/C62H111N11O12/c1-25-27-28-40(15)52(75)51-56(79)65-43(26-2)58(81)67(18)33-48(74)68(19)44(29-34(3)4)55(78)66-49(38(11)12)61(84)69(20)45(30-35(5)6)54(77)63-41(16)53(76)64-42(17)57(80)70(21)46(31-36(7)8)59(82)71(22)47(32-37(9)10)60(83)72(23)50(39(13)14)62(85)73(51)24/h25,27,34-47,49-52,75H,26,28-33H2,1-24H3,(H,63,77)(H,64,76)(H,65,79)(H,66,78)/b27-25+	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase KEGG PC cid PC sid UniChem Similars	US Patent	n/a	n/a	4.10E+3	n/a	n/a	n/a	n/a	n/a	37
NEUROVIVE PHARMACEUTICAL AB US Patent					Assay Description To assess the inhibition of the MRP2, MRP3 and BSEP efflux transporters, an in vitro vesicular transporter assay from Solvo Biotechnology Inc. was us...				US Patent US9090657 (2015) BindingDB Entry DOI: 10.7270/Q22Z148H
					More data for this Ligand-Target Pair
Bile salt export pump (Homo sapiens (Human))	BDBM172717 (US9090657, 24) Show SMILES CC(C)[C@@H]1NC(=O)[C@H](CCC(C)=O)[C@H](O)[C@@H](C)[C@@H](O)\C=C\C=C\C[C@H](OC(=O)C2CCCN(N2)C(=O)[C@H](Cc2cc(O)cc(F)c2)NC1=O)C(\C)=C\C=C\C(=O)N1CCCCO1 |r,t:19,21| Show InChI InChI=1S/C45H62FN5O11/c1-27(2)40-43(58)47-36(25-31-23-32(46)26-33(53)24-31)44(59)50-20-12-14-35(49-50)45(60)62-38(28(3)13-11-17-39(55)51-21-9-10-22-61-51)16-8-6-7-15-37(54)30(5)41(56)34(42(57)48-40)19-18-29(4)52/h6-8,11,13,15,17,23-24,26-27,30,34-38,40-41,49,53-54,56H,9-10,12,14,16,18-22,25H2,1-5H3,(H,47,58)(H,48,57)/b8-6+,15-7+,17-11+,28-13+/t30-,34+,35?,36-,37-,38-,40-,41+/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	1.23E+4	n/a	n/a	n/a	n/a	n/a	37
NEUROVIVE PHARMACEUTICAL AB US Patent					Assay Description To assess the inhibition of the MRP2, MRP3 and BSEP efflux transporters, an in vitro vesicular transporter assay from Solvo Biotechnology Inc. was us...				US Patent US9090657 (2015) BindingDB Entry DOI: 10.7270/Q22Z148H
					More data for this Ligand-Target Pair
ATP-binding cassette sub-family C member 2 (Homo sapiens (Human))	BDBM172715 (US9090657, DEBIO-025, 2) Show SMILES CCC1NC(=O)C(C(O)C(C)C\C=C\C)N(C)C(=O)C(C(C)C)N(C)C(=O)C(CC(C)C)N(C)C(=O)C(CC(C)C)N(C)C(=O)C(C)NC(=O)C(C)NC(=O)C(CC(C)C)N(C)C(=O)C(NC(=O)C(C(C)C)N(CC)C(=O)C(C)N(C)C1=O)C(C)C Show InChI InChI=1S/C63H113N11O12/c1-26-29-30-40(16)52(75)51-56(79)66-44(27-2)59(82)68(20)43(19)58(81)74(28-3)49(38(12)13)55(78)67-48(37(10)11)62(85)69(21)45(31-34(4)5)54(77)64-41(17)53(76)65-42(18)57(80)70(22)46(32-35(6)7)60(83)71(23)47(33-36(8)9)61(84)72(24)50(39(14)15)63(86)73(51)25/h26,29,34-52,75H,27-28,30-33H2,1-25H3,(H,64,77)(H,65,76)(H,66,79)(H,67,78)/b29-26+	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	1.60E+4	n/a	n/a	n/a	n/a	n/a	37
NEUROVIVE PHARMACEUTICAL AB US Patent					Assay Description To assess the inhibition of the MRP2, MRP3 and BSEP efflux transporters, an in vitro vesicular transporter assay from Solvo Biotechnology Inc. was us...				US Patent US9090657 (2015) BindingDB Entry DOI: 10.7270/Q22Z148H
					More data for this Ligand-Target Pair
ATP-binding cassette sub-family C member 2 (Homo sapiens (Human))	BDBM172717 (US9090657, 24) Show SMILES CC(C)[C@@H]1NC(=O)[C@H](CCC(C)=O)[C@H](O)[C@@H](C)[C@@H](O)\C=C\C=C\C[C@H](OC(=O)C2CCCN(N2)C(=O)[C@H](Cc2cc(O)cc(F)c2)NC1=O)C(\C)=C\C=C\C(=O)N1CCCCO1 |r,t:19,21| Show InChI InChI=1S/C45H62FN5O11/c1-27(2)40-43(58)47-36(25-31-23-32(46)26-33(53)24-31)44(59)50-20-12-14-35(49-50)45(60)62-38(28(3)13-11-17-39(55)51-21-9-10-22-61-51)16-8-6-7-15-37(54)30(5)41(56)34(42(57)48-40)19-18-29(4)52/h6-8,11,13,15,17,23-24,26-27,30,34-38,40-41,49,53-54,56H,9-10,12,14,16,18-22,25H2,1-5H3,(H,47,58)(H,48,57)/b8-6+,15-7+,17-11+,28-13+/t30-,34+,35?,36-,37-,38-,40-,41+/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	>5.00E+4	n/a	n/a	n/a	n/a	n/a	37
NEUROVIVE PHARMACEUTICAL AB US Patent					Assay Description To assess the inhibition of the MRP2, MRP3 and BSEP efflux transporters, an in vitro vesicular transporter assay from Solvo Biotechnology Inc. was us...				US Patent US9090657 (2015) BindingDB Entry DOI: 10.7270/Q22Z148H
					More data for this Ligand-Target Pair
ATP-binding cassette sub-family C member 2 (Homo sapiens (Human))	BDBM172717 (US9090657, 24) Show SMILES CC(C)[C@@H]1NC(=O)[C@H](CCC(C)=O)[C@H](O)[C@@H](C)[C@@H](O)\C=C\C=C\C[C@H](OC(=O)C2CCCN(N2)C(=O)[C@H](Cc2cc(O)cc(F)c2)NC1=O)C(\C)=C\C=C\C(=O)N1CCCCO1 |r,t:19,21| Show InChI InChI=1S/C45H62FN5O11/c1-27(2)40-43(58)47-36(25-31-23-32(46)26-33(53)24-31)44(59)50-20-12-14-35(49-50)45(60)62-38(28(3)13-11-17-39(55)51-21-9-10-22-61-51)16-8-6-7-15-37(54)30(5)41(56)34(42(57)48-40)19-18-29(4)52/h6-8,11,13,15,17,23-24,26-27,30,34-38,40-41,49,53-54,56H,9-10,12,14,16,18-22,25H2,1-5H3,(H,47,58)(H,48,57)/b8-6+,15-7+,17-11+,28-13+/t30-,34+,35?,36-,37-,38-,40-,41+/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	>5.00E+4	n/a	n/a	n/a	n/a	n/a	37
NEUROVIVE PHARMACEUTICAL AB US Patent					Assay Description To assess the inhibition of the MRP2, MRP3 and BSEP efflux transporters, an in vitro vesicular transporter assay from Solvo Biotechnology Inc. was us...				US Patent US9090657 (2015) BindingDB Entry DOI: 10.7270/Q22Z148H
					More data for this Ligand-Target Pair
ATP-binding cassette sub-family C member 2 (Homo sapiens (Human))	BDBM172715 (US9090657, DEBIO-025, 2) Show SMILES CCC1NC(=O)C(C(O)C(C)C\C=C\C)N(C)C(=O)C(C(C)C)N(C)C(=O)C(CC(C)C)N(C)C(=O)C(CC(C)C)N(C)C(=O)C(C)NC(=O)C(C)NC(=O)C(CC(C)C)N(C)C(=O)C(NC(=O)C(C(C)C)N(CC)C(=O)C(C)N(C)C1=O)C(C)C Show InChI InChI=1S/C63H113N11O12/c1-26-29-30-40(16)52(75)51-56(79)66-44(27-2)59(82)68(20)43(19)58(81)74(28-3)49(38(12)13)55(78)67-48(37(10)11)62(85)69(21)45(31-34(4)5)54(77)64-41(17)53(76)65-42(18)57(80)70(22)46(32-35(6)7)60(83)71(23)47(33-36(8)9)61(84)72(24)50(39(14)15)63(86)73(51)25/h26,29,34-52,75H,27-28,30-33H2,1-25H3,(H,64,77)(H,65,76)(H,66,79)(H,67,78)/b29-26+	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	>5.00E+4	n/a	n/a	n/a	n/a	n/a	37
NEUROVIVE PHARMACEUTICAL AB US Patent					Assay Description To assess the inhibition of the MRP2, MRP3 and BSEP efflux transporters, an in vitro vesicular transporter assay from Solvo Biotechnology Inc. was us...				US Patent US9090657 (2015) BindingDB Entry DOI: 10.7270/Q22Z148H
					More data for this Ligand-Target Pair