Compile Data Set for Download or QSAR

Found 12 hits Enz. Inhib. hit(s) with all data for assayid = 1 entry = 764   

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
Ileal sodium/bile acid cotransporter (Homo sapiens (Human))	BDBM77055 (US10093697, 8. | US10487111, Example 8. | US969401...) Show SMILES CCCCC1(CCCC)CN(c2ccccc2)c2cc(SC)c(OCC(=O)N[C@@H](C(=O)N[C@@H]([C@@H](C)O)C(O)=O)c3ccc(O)cc3)cc2S(=O)(=O)N1 |r,$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;HN;;;;;;;;;;;;;;;;;;;;HN$| Show InChI InChI=1S/C37H48N4O9S2/c1-5-7-18-37(19-8-6-2)23-41(26-12-10-9-11-13-26)28-20-30(51-4)29(21-31(28)52(48,49)40-37)50-22-32(44)38-34(25-14-16-27(43)17-15-25)35(45)39-33(24(3)42)36(46)47/h9-17,20-21,24,33-34,40,42-43H,5-8,18-19,22-23H2,1-4H3,(H,38,44)(H,39,45)(H,46,47)/t24-,33+,34-/m1/s1	KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	0.110	n/a	n/a	n/a	n/a	n/a	n/a
TBA US Patent					Assay Description ISBT Hu HEK Uptake SPA 13203 IBAT HUM Ileal Bile Acid Transporter Human HEK Glycocholic acid Uptake Radiometric SPA Inhibitor IC50 Mean IC50 (nM) was...				US Patent US10093697 (2018) BindingDB Entry DOI: 10.7270/Q2N018KT
					More data for this Ligand-Target Pair
Ileal sodium/bile acid cotransporter (Homo sapiens (Human))	BDBM77086 (US10093697, 13. | US10487111, Example 13. | US9694...) Show SMILES CCCCC1(CCCC)CN(c2ccccc2)c2cc(SC)c(OCC(=O)N[C@@H](C(=O)N[C@@H](C(C)C)C(O)=O)c3ccc(O)cc3)cc2S(=O)(=O)N1 |r,$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;HN;;;;;;;;;;;;;;;;;;;;HN$| Show InChI InChI=1S/C38H50N4O8S2/c1-6-8-19-38(20-9-7-2)24-42(27-13-11-10-12-14-27)29-21-31(51-5)30(22-32(29)52(48,49)41-38)50-23-33(44)39-35(26-15-17-28(43)18-16-26)36(45)40-34(25(3)4)37(46)47/h10-18,21-22,25,34-35,41,43H,6-9,19-20,23-24H2,1-5H3,(H,39,44)(H,40,45)(H,46,47)/t34-,35+/m0/s1	KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	0.130	n/a	n/a	n/a	n/a	n/a	n/a
TBA US Patent					Assay Description ISBT Hu HEK Uptake SPA 13203 IBAT HUM Ileal Bile Acid Transporter Human HEK Glycocholic acid Uptake Radiometric SPA Inhibitor IC50 Mean IC50 (nM) was...				US Patent US10093697 (2018) BindingDB Entry DOI: 10.7270/Q2N018KT
					More data for this Ligand-Target Pair
Ileal sodium/bile acid cotransporter (Homo sapiens (Human))	BDBM77080 (US10093697, 11. | US9694018, 11) Show SMILES CCCCC1(CCC)CN(c2ccccc2)c2cc(SC)c(OCC(=O)N[C@@H](C(=O)N[C@@H](CC)C(O)=O)c3ccc(O)cc3)cc2S(=O)(=O)C1 |r,$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;HN;;;;;;;;;;;;;;;;;;;$| Show InChI InChI=1S/C37H47N3O8S2/c1-5-8-19-37(18-6-2)23-40(26-12-10-9-11-13-26)29-20-31(49-4)30(21-32(29)50(46,47)24-37)48-22-33(42)39-34(25-14-16-27(41)17-15-25)35(43)38-28(7-3)36(44)45/h9-17,20-21,28,34,41H,5-8,18-19,22-24H2,1-4H3,(H,38,43)(H,39,42)(H,44,45)/t28-,34+,37?/m0/s1	KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	0.150	n/a	n/a	n/a	n/a	n/a	n/a
TBA US Patent					Assay Description ISBT Hu HEK Uptake SPA 13203 IBAT HUM Ileal Bile Acid Transporter Human HEK Glycocholic acid Uptake Radiometric SPA Inhibitor IC50 Mean IC50 (nM) was...				US Patent US10093697 (2018) BindingDB Entry DOI: 10.7270/Q2N018KT
					More data for this Ligand-Target Pair
Ileal sodium/bile acid cotransporter (Homo sapiens (Human))	BDBM77040 (US10093697, 5. | US10487111, Example 5. | US969401...) Show SMILES CCCCC1(CCCC)CN(c2ccccc2)c2cc(SC)c(OCC(=O)N[C@@H](C(=O)N[C@@H](CC)C(O)=O)c3ccc(O)cc3)cc2S(=O)(=O)N1 |r,$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;HN;;;;;;;;;;;;;;;;;;;HN$| Show InChI InChI=1S/C37H48N4O8S2/c1-5-8-19-37(20-9-6-2)24-41(26-13-11-10-12-14-26)29-21-31(50-4)30(22-32(29)51(47,48)40-37)49-23-33(43)39-34(25-15-17-27(42)18-16-25)35(44)38-28(7-3)36(45)46/h10-18,21-22,28,34,40,42H,5-9,19-20,23-24H2,1-4H3,(H,38,44)(H,39,43)(H,45,46)/t28-,34+/m0/s1	KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem Similars	US Patent	n/a	n/a	0.160	n/a	n/a	n/a	n/a	n/a	n/a
TBA US Patent					Assay Description ISBT Hu HEK Uptake SPA 13203 IBAT HUM Ileal Bile Acid Transporter Human HEK Glycocholic acid Uptake Radiometric SPA Inhibitor IC50 Mean IC50 (nM) was...				US Patent US10093697 (2018) BindingDB Entry DOI: 10.7270/Q2N018KT
					More data for this Ligand-Target Pair
Ileal sodium/bile acid cotransporter (Homo sapiens (Human))	BDBM77029 (US10093697, 3. | US10487111, Example 3. | US969401...) Show SMILES CCCCC1(CCCC)CN(c2ccccc2)c2cc(SC)c(OCC(=O)N[C@@H](C(=O)N[C@@H](CC)C(O)=O)c3ccccc3)cc2S(=O)(=O)N1 |r,$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;HN;;;;;;;;;;;;;;;;;;HN$| Show InChI InChI=1S/C37H48N4O7S2/c1-5-8-20-37(21-9-6-2)25-41(27-18-14-11-15-19-27)29-22-31(49-4)30(23-32(29)50(46,47)40-37)48-24-33(42)39-34(26-16-12-10-13-17-26)35(43)38-28(7-3)36(44)45/h10-19,22-23,28,34,40H,5-9,20-21,24-25H2,1-4H3,(H,38,43)(H,39,42)(H,44,45)/t28-,34+/m0/s1	KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	0.180	n/a	n/a	n/a	n/a	n/a	n/a
TBA US Patent					Assay Description ISBT Hu HEK Uptake SPA 13203 IBAT HUM Ileal Bile Acid Transporter Human HEK Glycocholic acid Uptake Radiometric SPA Inhibitor IC50 Mean IC50 (nM) was...				US Patent US10093697 (2018) BindingDB Entry DOI: 10.7270/Q2N018KT
					More data for this Ligand-Target Pair
Ileal sodium/bile acid cotransporter (Homo sapiens (Human))	BDBM77074 (US10093697, 10. | US10487111, Example 10. | US9694...) Show SMILES CCCCC1(CCCC)CN(c2ccccc2)c2cc(SC)c(OCC(=O)N[C@@H](C(=O)N[C@@H](C)C(O)=O)c3ccccc3)cc2S(=O)(=O)N1 |r,$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;HN;;;;;;;;;;;;;;;;;HN$| Show InChI InChI=1S/C36H46N4O7S2/c1-5-7-19-36(20-8-6-2)24-40(27-17-13-10-14-18-27)28-21-30(48-4)29(22-31(28)49(45,46)39-36)47-23-32(41)38-33(26-15-11-9-12-16-26)34(42)37-25(3)35(43)44/h9-18,21-22,25,33,39H,5-8,19-20,23-24H2,1-4H3,(H,37,42)(H,38,41)(H,43,44)/t25-,33+/m0/s1	KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	0.200	n/a	n/a	n/a	n/a	n/a	n/a
TBA US Patent					Assay Description ISBT Hu HEK Uptake SPA 13203 IBAT HUM Ileal Bile Acid Transporter Human HEK Glycocholic acid Uptake Radiometric SPA Inhibitor IC50 Mean IC50 (nM) was...				US Patent US10093697 (2018) BindingDB Entry DOI: 10.7270/Q2N018KT
					More data for this Ligand-Target Pair
Ileal sodium/bile acid cotransporter (Homo sapiens (Human))	BDBM77083 (US10093697, 12. | US10487111, Example 12. | US9694...) Show SMILES CCCCC1(CCCC)CN(c2ccccc2)c2cc(SC)c(OCC(=O)N[C@@H](C(=O)N[C@@H](C)C(O)=O)c3ccc(O)cc3)cc2S(=O)(=O)N1 |r,$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;HN;;;;;;;;;;;;;;;;;;HN$| Show InChI InChI=1S/C36H46N4O8S2/c1-5-7-18-36(19-8-6-2)23-40(26-12-10-9-11-13-26)28-20-30(49-4)29(21-31(28)50(46,47)39-36)48-22-32(42)38-33(25-14-16-27(41)17-15-25)34(43)37-24(3)35(44)45/h9-17,20-21,24,33,39,41H,5-8,18-19,22-23H2,1-4H3,(H,37,43)(H,38,42)(H,44,45)/t24-,33+/m0/s1	KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.300	n/a	n/a	n/a	n/a	n/a	n/a
TBA US Patent					Assay Description ISBT Hu HEK Uptake SPA 13203 IBAT HUM Ileal Bile Acid Transporter Human HEK Glycocholic acid Uptake Radiometric SPA Inhibitor IC50 Mean IC50 (nM) was...				US Patent US10093697 (2018) BindingDB Entry DOI: 10.7270/Q2N018KT
					More data for this Ligand-Target Pair
Ileal sodium/bile acid cotransporter (Homo sapiens (Human))	BDBM77033 (US10093697, 4. | US10487111, Example 4. | US969401...) Show SMILES CCCCC1(CCCC)CN(c2ccccc2)c2cc(SC)c(OCC(=O)N[C@@H](C(=O)N[C@@H](CSC)C(O)=O)c3ccccc3)cc2S(=O)(=O)N1 |r,$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;HN;;;;;;;;;;;;;;;;;;;HN$| Show InChI InChI=1S/C37H48N4O7S3/c1-5-7-19-37(20-8-6-2)25-41(27-17-13-10-14-18-27)29-21-31(50-4)30(22-32(29)51(46,47)40-37)48-23-33(42)39-34(26-15-11-9-12-16-26)35(43)38-28(24-49-3)36(44)45/h9-18,21-22,28,34,40H,5-8,19-20,23-25H2,1-4H3,(H,38,43)(H,39,42)(H,44,45)/t28-,34+/m0/s1	KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	0.350	n/a	n/a	n/a	n/a	n/a	n/a
TBA US Patent					Assay Description ISBT Hu HEK Uptake SPA 13203 IBAT HUM Ileal Bile Acid Transporter Human HEK Glycocholic acid Uptake Radiometric SPA Inhibitor IC50 Mean IC50 (nM) was...				US Patent US10093697 (2018) BindingDB Entry DOI: 10.7270/Q2N018KT
					More data for this Ligand-Target Pair
Ileal sodium/bile acid cotransporter (Homo sapiens (Human))	BDBM77051 (US10093697, 7. | US10487111, Example 7. | US969401...) Show SMILES CCCCC1(CCCC)CN(c2ccccc2)c2cc(SC)c(OCC(=O)N[C@@H](C(=O)N[C@@H](C(C)C)C(O)=O)c3ccccc3)cc2S(=O)(=O)N1 |r,$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;HN;;;;;;;;;;;;;;;;;;;HN$| Show InChI InChI=1S/C38H50N4O7S2/c1-6-8-20-38(21-9-7-2)25-42(28-18-14-11-15-19-28)29-22-31(50-5)30(23-32(29)51(47,48)41-38)49-24-33(43)39-35(27-16-12-10-13-17-27)36(44)40-34(26(3)4)37(45)46/h10-19,22-23,26,34-35,41H,6-9,20-21,24-25H2,1-5H3,(H,39,43)(H,40,44)(H,45,46)/t34-,35+/m0/s1	KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.360	n/a	n/a	n/a	n/a	n/a	n/a
TBA US Patent					Assay Description ISBT Hu HEK Uptake SPA 13203 IBAT HUM Ileal Bile Acid Transporter Human HEK Glycocholic acid Uptake Radiometric SPA Inhibitor IC50 Mean IC50 (nM) was...				US Patent US10093697 (2018) BindingDB Entry DOI: 10.7270/Q2N018KT
					More data for this Ligand-Target Pair
Ileal sodium/bile acid cotransporter (Homo sapiens (Human))	BDBM77074 (US10093697, 10. | US10487111, Example 10. | US9694...) Show SMILES CCCCC1(CCCC)CN(c2ccccc2)c2cc(SC)c(OCC(=O)N[C@@H](C(=O)N[C@@H](C)C(O)=O)c3ccccc3)cc2S(=O)(=O)N1 |r,$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;HN;;;;;;;;;;;;;;;;;HN$| Show InChI InChI=1S/C36H46N4O7S2/c1-5-7-19-36(20-8-6-2)24-40(27-17-13-10-14-18-27)28-21-30(48-4)29(22-31(28)49(45,46)39-36)47-23-32(41)38-33(26-15-11-9-12-16-26)34(42)37-25(3)35(43)44/h9-18,21-22,25,33,39H,5-8,19-20,23-24H2,1-4H3,(H,37,42)(H,38,41)(H,43,44)/t25-,33+/m0/s1	KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	0.390	n/a	n/a	n/a	n/a	n/a	n/a
TBA US Patent					Assay Description ISBT Hu HEK Uptake SPA 13203 IBAT HUM Ileal Bile Acid Transporter Human HEK Glycocholic acid Uptake Radiometric SPA Inhibitor IC50 Mean IC50 (nM) was...				US Patent US10093697 (2018) BindingDB Entry DOI: 10.7270/Q2N018KT
					More data for this Ligand-Target Pair
Ileal sodium/bile acid cotransporter (Homo sapiens (Human))	BDBM76994 (US10093697, 1. | US10487111, Example 1. | US969401...) Show SMILES CCCCC1(CCCC)CN(c2ccccc2)c2cc(SC)c(OCC(=O)N[C@@H](C(=O)NCC(O)=O)c3ccccc3)cc2S(=O)(=O)N1 |r,$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;HN;;;;;;;;;;;;;;;;HN$| Show InChI InChI=1S/C35H44N4O7S2/c1-4-6-18-35(19-7-5-2)24-39(26-16-12-9-13-17-26)27-20-29(47-3)28(21-30(27)48(44,45)38-35)46-23-31(40)37-33(25-14-10-8-11-15-25)34(43)36-22-32(41)42/h8-17,20-21,33,38H,4-7,18-19,22-24H2,1-3H3,(H,36,43)(H,37,40)(H,41,42)/t33-/m1/s1	KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	0.450	n/a	n/a	n/a	n/a	n/a	n/a
TBA US Patent					Assay Description ISBT Hu HEK Uptake SPA 13203 IBAT HUM Ileal Bile Acid Transporter Human HEK Glycocholic acid Uptake Radiometric SPA Inhibitor IC50 Mean IC50 (nM) was...				US Patent US10093697 (2018) BindingDB Entry DOI: 10.7270/Q2N018KT
					More data for this Ligand-Target Pair
Ileal sodium/bile acid cotransporter (Homo sapiens (Human))	BDBM77088 (US10093697, 14. | US10487111, Example 14. | US9694...) Show SMILES CCCCC1(CCCC)CN(c2ccccc2)c2cc(SC)c(OCC(=O)N[C@@H](C(=O)NCC(O)=O)c3ccccc3)cc2S(=O)(=O)C1 |r,$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;HN;;;;;;;;;;;;;;;;$| Show InChI InChI=1S/C36H45N3O7S2/c1-4-6-18-36(19-7-5-2)24-39(27-16-12-9-13-17-27)28-20-30(47-3)29(21-31(28)48(44,45)25-36)46-23-32(40)38-34(26-14-10-8-11-15-26)35(43)37-22-33(41)42/h8-17,20-21,34H,4-7,18-19,22-25H2,1-3H3,(H,37,43)(H,38,40)(H,41,42)/t34-/m1/s1	KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem Similars	US Patent	n/a	n/a	1.20	n/a	n/a	n/a	n/a	n/a	n/a
TBA US Patent					Assay Description ISBT Hu HEK Uptake SPA 13203 IBAT HUM Ileal Bile Acid Transporter Human HEK Glycocholic acid Uptake Radiometric SPA Inhibitor IC50 Mean IC50 (nM) was...				US Patent US10093697 (2018) BindingDB Entry DOI: 10.7270/Q2N018KT
					More data for this Ligand-Target Pair