Compile Data Set for Download or QSAR

Found 232 hits with Last Name = 'starke' and Initial = 'i'   

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))	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
Albireo AB 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 US10487111 (2019) BindingDB Entry DOI: 10.7270/Q2542R0D
					More data for this Ligand-Target Pair
Bile acid receptor (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	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD 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
Albireo AB 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 US9694018 (2017) BindingDB Entry DOI: 10.7270/Q2GM85GJ
					More data for this Ligand-Target Pair
Bile acid receptor (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	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD 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
Albireo AB 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 US9694018 (2017) BindingDB Entry DOI: 10.7270/Q2GM85GJ
					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))	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
Albireo AB 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 US10487111 (2019) BindingDB Entry DOI: 10.7270/Q2542R0D
					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))	BDBM420288 (US10487111, Example 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)N1 |r| Show InChI InChI=1S/C36H46N4O8S2/c1-5-8-19-36(18-6-2)23-40(25-12-10-9-11-13-25)28-20-30(49-4)29(21-31(28)50(46,47)39-36)48-22-32(42)38-33(24-14-16-26(41)17-15-24)34(43)37-27(7-3)35(44)45/h9-17,20-21,27,33,39,41H,5-8,18-19,22-23H2,1-4H3,(H,37,43)(H,38,42)(H,44,45)/t27-,33+,36?/m0/s1	KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	UniChem	US Patent	n/a	n/a	0.150	n/a	n/a	n/a	n/a	n/a	n/a
Albireo AB 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 US10487111 (2019) BindingDB Entry DOI: 10.7270/Q2542R0D
					More data for this Ligand-Target Pair
Bile acid receptor (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	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD 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
Albireo AB 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 US9694018 (2017) BindingDB Entry DOI: 10.7270/Q2GM85GJ
					More data for this Ligand-Target Pair
Bile acid receptor (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	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD 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
Albireo AB 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 US9694018 (2017) BindingDB Entry DOI: 10.7270/Q2GM85GJ
					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
Albireo AB 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 US10487111 (2019) BindingDB Entry DOI: 10.7270/Q2542R0D
					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
Bile acid receptor (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	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD 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
Albireo AB 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 US9694018 (2017) BindingDB Entry DOI: 10.7270/Q2GM85GJ
					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))	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
Albireo AB 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 US10487111 (2019) BindingDB Entry DOI: 10.7270/Q2542R0D
					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
Bile acid receptor (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	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD 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
Albireo AB 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 US9694018 (2017) BindingDB Entry DOI: 10.7270/Q2GM85GJ
					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
Albireo AB 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 US10487111 (2019) BindingDB Entry DOI: 10.7270/Q2542R0D
					More data for this Ligand-Target Pair
Bile acid receptor (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	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD 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
Albireo AB 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 US9694018 (2017) BindingDB Entry DOI: 10.7270/Q2GM85GJ
					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))	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
Albireo AB 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 US10487111 (2019) BindingDB Entry DOI: 10.7270/Q2542R0D
					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
Albireo AB 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 US10487111 (2019) BindingDB Entry DOI: 10.7270/Q2542R0D
					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
Bile acid receptor (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	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD 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
Albireo AB 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 US9694018 (2017) BindingDB Entry DOI: 10.7270/Q2GM85GJ
					More data for this Ligand-Target Pair
Bile acid receptor (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	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD 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
Albireo AB 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 US9694018 (2017) BindingDB Entry DOI: 10.7270/Q2GM85GJ
					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))	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
Albireo AB 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 US10487111 (2019) BindingDB Entry DOI: 10.7270/Q2542R0D
					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
Bile acid receptor (Homo sapiens (Human))	BDBM76996 (US10487111, Example 2. | US9694018, 2) 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)C1 |r,$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;HN;;;;;;;;;;;;;;;;;$| Show InChI InChI=1S/C37H47N3O7S2/c1-5-7-19-37(20-8-6-2)24-40(28-17-13-10-14-18-28)29-21-31(48-4)30(22-32(29)49(45,46)25-37)47-23-33(41)39-34(27-15-11-9-12-16-27)35(42)38-26(3)36(43)44/h9-18,21-22,26,34H,5-8,19-20,23-25H2,1-4H3,(H,38,42)(H,39,41)(H,43,44)/t26-,34+/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.390	n/a	n/a	n/a	n/a	n/a	n/a
Albireo AB 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 US9694018 (2017) BindingDB Entry DOI: 10.7270/Q2GM85GJ
					More data for this Ligand-Target Pair
Ileal sodium/bile acid cotransporter (Homo sapiens (Human))	BDBM76996 (US10487111, Example 2. | US9694018, 2) 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)C1 |r,$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;HN;;;;;;;;;;;;;;;;;$| Show InChI InChI=1S/C37H47N3O7S2/c1-5-7-19-37(20-8-6-2)24-40(28-17-13-10-14-18-28)29-21-31(48-4)30(22-32(29)49(45,46)25-37)47-23-33(41)39-34(27-15-11-9-12-16-27)35(42)38-26(3)36(43)44/h9-18,21-22,26,34H,5-8,19-20,23-25H2,1-4H3,(H,38,42)(H,39,41)(H,43,44)/t26-,34+/m0/s1	KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.390	n/a	n/a	n/a	n/a	n/a	n/a
Albireo AB 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 US10487111 (2019) BindingDB Entry DOI: 10.7270/Q2542R0D
					More data for this Ligand-Target Pair
Bile acid receptor (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	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD 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
Albireo AB 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 US9694018 (2017) BindingDB Entry DOI: 10.7270/Q2GM85GJ
					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))	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
Albireo AB 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 US10487111 (2019) BindingDB Entry DOI: 10.7270/Q2542R0D
					More data for this Ligand-Target Pair
Neuraminidase (Influenza A virus (A/Singapore/1/57(H2N2)))	BDBM4942 ((2R,3R,4S)-4-carbamimidamido-2-(diethylcarbamoyl)-...) Show SMILES [H][C@]1([#8]-[#6](=[#6]-[#6@H](\[#7]=[#6](/[#7])-[#7])-[#6@H]1-[#7]-[#6](-[#6])=O)-[#6](-[#8])=O)[#6](=O)-[#7](-[#6]-[#6])-[#6]-[#6] |r,c:3| Show InChI InChI=1S/C14H23N5O5/c1-4-19(5-2)12(21)11-10(17-7(3)20)8(18-14(15)16)6-9(24-11)13(22)23/h6,8,10-11H,4-5H2,1-3H3,(H,17,20)(H,22,23)(H4,15,16,18)/t8-,10+,11+/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1	n/a	n/a	n/a	n/a	n/a	n/a
Glaxo Wellcome Research and Development Limited					Assay Description A standard fluorimetric assay was used to measure influenza virus neuraminidase activity. The substrate 2 -(4-methylumbelliferyl)-alpha-D-acetylneura...				J Med Chem 41: 787-97 (1998) Article DOI: 10.1021/jm970374b BindingDB Entry DOI: 10.7270/Q2RF5S7G
					More data for this Ligand-Target Pair
Bile acid receptor (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	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD 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
Albireo AB 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 US9694018 (2017) BindingDB Entry DOI: 10.7270/Q2GM85GJ
					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
Albireo AB 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 US10487111 (2019) BindingDB Entry DOI: 10.7270/Q2542R0D
					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
Neuraminidase (Influenza A virus (A/Singapore/1/57(H2N2)))	BDBM4940 ((2R,3R,4S)-4-carbamimidamido-2-(dipropylcarbamoyl)...) Show SMILES [H][C@]1([#8]-[#6](=[#6]-[#6@H](\[#7]=[#6](/[#7])-[#7])-[#6@H]1-[#7]-[#6](-[#6])=O)-[#6](-[#8])=O)[#6](=O)-[#7](-[#6]-[#6]-[#6])-[#6]-[#6]-[#6] |r,c:3| Show InChI InChI=1S/C16H27N5O5/c1-4-6-21(7-5-2)14(23)13-12(19-9(3)22)10(20-16(17)18)8-11(26-13)15(24)25/h8,10,12-13H,4-7H2,1-3H3,(H,19,22)(H,24,25)(H4,17,18,20)/t10-,12+,13+/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	2	n/a	n/a	n/a	n/a	n/a	n/a
Glaxo Wellcome Research and Development Limited					Assay Description A standard fluorimetric assay was used to measure influenza virus neuraminidase activity. The substrate 2 -(4-methylumbelliferyl)-alpha-D-acetylneura...				J Med Chem 41: 787-97 (1998) Article DOI: 10.1021/jm970374b BindingDB Entry DOI: 10.7270/Q2RF5S7G
					More data for this Ligand-Target Pair
Neuraminidase (Influenza A virus (A/Singapore/1/57(H2N2)))	BDBM4972 ((2R,3R,4S)-4-amino-3-acetamido-2-{[2-(3-phenylphen...) Show SMILES [H][C@]1(OC(=C[C@H](N)[C@H]1NC(C)=O)C(O)=O)C(=O)N(CCC)CCc1cccc(c1)-c1ccccc1 |r,c:3| Show InChI InChI=1S/C26H31N3O5/c1-3-13-29(14-12-18-8-7-11-20(15-18)19-9-5-4-6-10-19)25(31)24-23(28-17(2)30)21(27)16-22(34-24)26(32)33/h4-11,15-16,21,23-24H,3,12-14,27H2,1-2H3,(H,28,30)(H,32,33)/t21-,23+,24+/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2	n/a	n/a	n/a	n/a	n/a	n/a
Glaxo Wellcome Research and Development Limited					Assay Description A standard fluorimetric assay was used to measure influenza virus neuraminidase activity. The substrate 2 -(4-methylumbelliferyl)-alpha-D-acetylneura...				J Med Chem 41: 787-97 (1998) Article DOI: 10.1021/jm970374b BindingDB Entry DOI: 10.7270/Q2RF5S7G
					More data for this Ligand-Target Pair
Neuraminidase (Influenza A virus (A/Singapore/1/57(H2N2)))	BDBM4967 ((2R,3R,4S)-4-amino-3-acetamido-2-{[2-(4-phenylphen...) Show SMILES [H][C@]1(OC(=C[C@H](N)[C@H]1NC(C)=O)C(O)=O)C(=O)N(CCC)CCc1ccc(cc1)-c1ccccc1 |r,c:3| Show InChI InChI=1S/C26H31N3O5/c1-3-14-29(15-13-18-9-11-20(12-10-18)19-7-5-4-6-8-19)25(31)24-23(28-17(2)30)21(27)16-22(34-24)26(32)33/h4-12,16,21,23-24H,3,13-15,27H2,1-2H3,(H,28,30)(H,32,33)/t21-,23+,24+/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2	n/a	n/a	n/a	n/a	n/a	n/a
Glaxo Wellcome Research and Development Limited					Assay Description A standard fluorimetric assay was used to measure influenza virus neuraminidase activity. The substrate 2 -(4-methylumbelliferyl)-alpha-D-acetylneura...				J Med Chem 41: 787-97 (1998) Article DOI: 10.1021/jm970374b BindingDB Entry DOI: 10.7270/Q2RF5S7G
					More data for this Ligand-Target Pair
Neuraminidase (Influenza A virus (A/Singapore/1/57(H2N2)))	BDBM4945 ((2R,3R,4S)-4-amino-3-acetamido-2-[(2-phenylethyl)(...) Show SMILES [H][C@]1(OC(=C[C@H](N)[C@H]1NC(C)=O)C(O)=O)C(=O)N(CCC)CCc1ccccc1 |r,c:3| Show InChI InChI=1S/C20H27N3O5/c1-3-10-23(11-9-14-7-5-4-6-8-14)19(25)18-17(22-13(2)24)15(21)12-16(28-18)20(26)27/h4-8,12,15,17-18H,3,9-11,21H2,1-2H3,(H,22,24)(H,26,27)/t15-,17+,18+/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	2	n/a	n/a	n/a	n/a	n/a	n/a
Glaxo Wellcome Research and Development Limited					Assay Description A standard fluorimetric assay was used to measure influenza virus neuraminidase activity. The substrate 2 -(4-methylumbelliferyl)-alpha-D-acetylneura...				J Med Chem 41: 787-97 (1998) Article DOI: 10.1021/jm970374b BindingDB Entry DOI: 10.7270/Q2RF5S7G
					More data for this Ligand-Target Pair
Neuraminidase (Influenza A virus (A/Singapore/1/57(H2N2)))	BDBM4937 ((2R,3R,4S)-4-amino-2-(diethylcarbamoyl)-3-acetamid...) Show SMILES [H][C@]1(OC(=C[C@H](N)[C@H]1NC(C)=O)C(O)=O)C(=O)N(CC)CC |r,c:3| Show InChI InChI=1S/C13H21N3O5/c1-4-16(5-2)12(18)11-10(15-7(3)17)8(14)6-9(21-11)13(19)20/h6,8,10-11H,4-5,14H2,1-3H3,(H,15,17)(H,19,20)/t8-,10+,11+/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	3	n/a	n/a	n/a	n/a	n/a	n/a
Glaxo Wellcome Research and Development Limited					Assay Description A standard fluorimetric assay was used to measure influenza virus neuraminidase activity. The substrate 2 -(4-methylumbelliferyl)-alpha-D-acetylneura...				J Med Chem 41: 787-97 (1998) Article DOI: 10.1021/jm970374b BindingDB Entry DOI: 10.7270/Q2RF5S7G
					More data for this Ligand-Target Pair
Neuraminidase (Influenza A virus (A/Singapore/1/57(H2N2)))	BDBM4941 ((2R,3R,4S)-4-amino-3-acetamido-2-[ethyl(propyl)car...) Show SMILES [H][C@]1(OC(=C[C@H](N)[C@H]1NC(C)=O)C(O)=O)C(=O)N(CC)CCC |r,c:3| Show InChI InChI=1S/C14H23N3O5/c1-4-6-17(5-2)13(19)12-11(16-8(3)18)9(15)7-10(22-12)14(20)21/h7,9,11-12H,4-6,15H2,1-3H3,(H,16,18)(H,20,21)/t9-,11+,12+/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	3	n/a	n/a	n/a	n/a	n/a	n/a
Glaxo Wellcome Research and Development Limited					Assay Description A standard fluorimetric assay was used to measure influenza virus neuraminidase activity. The substrate 2 -(4-methylumbelliferyl)-alpha-D-acetylneura...				J Med Chem 41: 787-97 (1998) Article DOI: 10.1021/jm970374b BindingDB Entry DOI: 10.7270/Q2RF5S7G
					More data for this Ligand-Target Pair
Neuraminidase (Influenza A virus (A/Singapore/1/57(H2N2)))	BDBM4966 ((2R,3R,4S)-4-amino-3-acetamido-2-{[2-(3-hydroxyphe...) Show SMILES [H][C@]1(OC(=C[C@H](N)[C@H]1NC(C)=O)C(O)=O)C(=O)N(CCC)CCc1cccc(O)c1 |r,c:3| Show InChI InChI=1S/C20H27N3O6/c1-3-8-23(9-7-13-5-4-6-14(25)10-13)19(26)18-17(22-12(2)24)15(21)11-16(29-18)20(27)28/h4-6,10-11,15,17-18,25H,3,7-9,21H2,1-2H3,(H,22,24)(H,27,28)/t15-,17+,18+/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	3	n/a	n/a	n/a	n/a	n/a	n/a
Glaxo Wellcome Research and Development Limited					Assay Description A standard fluorimetric assay was used to measure influenza virus neuraminidase activity. The substrate 2 -(4-methylumbelliferyl)-alpha-D-acetylneura...				J Med Chem 41: 787-97 (1998) Article DOI: 10.1021/jm970374b BindingDB Entry DOI: 10.7270/Q2RF5S7G
					More data for this Ligand-Target Pair
Neuraminidase (Influenza A virus (A/Singapore/1/57(H2N2)))	BDBM4933 ((2R,3R,4S)-4-carbamimidamido-3-acetamido-2-[methyl...) Show SMILES [H][C@]1([#8]-[#6](=[#6]-[#6@H](\[#7]=[#6](/[#7])-[#7])-[#6@H]1-[#7]-[#6](-[#6])=O)-[#6](-[#8])=O)[#6](=O)-[#7](-[#6])-[#6]-[#6]-[#6] |r,c:3| Show InChI InChI=1S/C14H23N5O5/c1-4-5-19(3)12(21)11-10(17-7(2)20)8(18-14(15)16)6-9(24-11)13(22)23/h6,8,10-11H,4-5H2,1-3H3,(H,17,20)(H,22,23)(H4,15,16,18)/t8-,10+,11+/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	4	n/a	n/a	n/a	n/a	6.5	37
Glaxo Wellcome Research and Development Limited					Assay Description A standard fluorimetric assay was used to measure influenza virus neuraminidase activity. The substrate 2 -(4-methylumbelliferyl)-alpha-D-acetylneura...				J Med Chem 41: 787-97 (1998) Article DOI: 10.1021/jm970374b BindingDB Entry DOI: 10.7270/Q2RF5S7G
					More data for this Ligand-Target Pair
Neuraminidase (Influenza B virus)	BDBM4934 ((2R,3R,4S)-4-carbamimidamido-3-acetamido-2-[(1R,2R...) Show SMILES [H][C@]1([#8]-[#6](=[#6]-[#6@H](\[#7]=[#6](/[#7])-[#7])-[#6@H]1-[#7]-[#6](-[#6])=O)-[#6](-[#8])=O)[#6@H](-[#8])-[#6@H](-[#8])-[#6]-[#8] |r,c:3| Show InChI InChI=1S/C12H20N4O7/c1-4(18)15-8-5(16-12(13)14)2-7(11(21)22)23-10(8)9(20)6(19)3-17/h2,5-6,8-10,17,19-20H,3H2,1H3,(H,15,18)(H,21,22)(H4,13,14,16)/t5-,6+,8+,9+,10+/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase DrugBank MMDB PC cid PC sid PDB UniChem Patents Similars	MMDB PDB Article PubMed	n/a	n/a	4	n/a	n/a	n/a	n/a	6.5	37
Glaxo Wellcome Research and Development Limited					Assay Description A standard fluorimetric assay was used to measure influenza virus neuraminidase activity. The substrate 2 -(4-methylumbelliferyl)-alpha-D-acetylneura...				J Med Chem 41: 787-97 (1998) Article DOI: 10.1021/jm970374b BindingDB Entry DOI: 10.7270/Q2RF5S7G
					More data for this Ligand-Target Pair				3D Structure (crystal)
Neuraminidase (Influenza A virus (A/Singapore/1/57(H2N2)))	BDBM4943 ((2R,3R,4S)-4-amino-2-[butyl(propyl)carbamoyl]-3-ac...) Show SMILES [H][C@]1(OC(=C[C@H](N)[C@H]1NC(C)=O)C(O)=O)C(=O)N(CCC)CCCC |r,c:3| Show InChI InChI=1S/C16H27N3O5/c1-4-6-8-19(7-5-2)15(21)14-13(18-10(3)20)11(17)9-12(24-14)16(22)23/h9,11,13-14H,4-8,17H2,1-3H3,(H,18,20)(H,22,23)/t11-,13+,14+/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	4	n/a	n/a	n/a	n/a	n/a	n/a
Glaxo Wellcome Research and Development Limited					Assay Description A standard fluorimetric assay was used to measure influenza virus neuraminidase activity. The substrate 2 -(4-methylumbelliferyl)-alpha-D-acetylneura...				J Med Chem 41: 787-97 (1998) Article DOI: 10.1021/jm970374b BindingDB Entry DOI: 10.7270/Q2RF5S7G
					More data for this Ligand-Target Pair
Neuraminidase (Influenza A virus (A/Singapore/1/57(H2N2)))	BDBM4965 ((2R,3R,4S)-4-amino-3-acetamido-2-{[2-(3-methoxyphe...) Show SMILES [H][C@]1(OC(=C[C@H](N)[C@H]1NC(C)=O)C(O)=O)C(=O)N(CCC)CCc1cccc(OC)c1 |r,c:3| Show InChI InChI=1S/C21H29N3O6/c1-4-9-24(10-8-14-6-5-7-15(11-14)29-3)20(26)19-18(23-13(2)25)16(22)12-17(30-19)21(27)28/h5-7,11-12,16,18-19H,4,8-10,22H2,1-3H3,(H,23,25)(H,27,28)/t16-,18+,19+/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	5	n/a	n/a	n/a	n/a	n/a	n/a
Glaxo Wellcome Research and Development Limited					Assay Description A standard fluorimetric assay was used to measure influenza virus neuraminidase activity. The substrate 2 -(4-methylumbelliferyl)-alpha-D-acetylneura...				J Med Chem 41: 787-97 (1998) Article DOI: 10.1021/jm970374b BindingDB Entry DOI: 10.7270/Q2RF5S7G
					More data for this Ligand-Target Pair
Neuraminidase (Influenza A virus (A/Singapore/1/57(H2N2)))	BDBM4946 ((2R,3R,4S)-4-carbamimidamido-3-acetamido-2-[(2-phe...) Show SMILES [H][C@]1([#8]-[#6](=[#6]-[#6@H](\[#7]=[#6](/[#7])-[#7])-[#6@H]1-[#7]-[#6](-[#6])=O)-[#6](-[#8])=O)[#6](=O)-[#7](-[#6]-[#6]-[#6])-[#6]-[#6]-c1ccccc1 |r,c:3| Show InChI InChI=1S/C21H29N5O5/c1-3-10-26(11-9-14-7-5-4-6-8-14)19(28)18-17(24-13(2)27)15(25-21(22)23)12-16(31-18)20(29)30/h4-8,12,15,17-18H,3,9-11H2,1-2H3,(H,24,27)(H,29,30)(H4,22,23,25)/t15-,17+,18+/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	5	n/a	n/a	n/a	n/a	n/a	n/a
Glaxo Wellcome Research and Development Limited					Assay Description A standard fluorimetric assay was used to measure influenza virus neuraminidase activity. The substrate 2 -(4-methylumbelliferyl)-alpha-D-acetylneura...				J Med Chem 41: 787-97 (1998) Article DOI: 10.1021/jm970374b BindingDB Entry DOI: 10.7270/Q2RF5S7G
					More data for this Ligand-Target Pair
Neuraminidase (Influenza A virus (A/Singapore/1/57(H2N2)))	BDBM4934 ((2R,3R,4S)-4-carbamimidamido-3-acetamido-2-[(1R,2R...) Show SMILES [H][C@]1([#8]-[#6](=[#6]-[#6@H](\[#7]=[#6](/[#7])-[#7])-[#6@H]1-[#7]-[#6](-[#6])=O)-[#6](-[#8])=O)[#6@H](-[#8])-[#6@H](-[#8])-[#6]-[#8] |r,c:3| Show InChI InChI=1S/C12H20N4O7/c1-4(18)15-8-5(16-12(13)14)2-7(11(21)22)23-10(8)9(20)6(19)3-17/h2,5-6,8-10,17,19-20H,3H2,1H3,(H,15,18)(H,21,22)(H4,13,14,16)/t5-,6+,8+,9+,10+/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase DrugBank MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	5	n/a	n/a	n/a	n/a	6.5	37
Glaxo Wellcome Research and Development Limited					Assay Description A standard fluorimetric assay was used to measure influenza virus neuraminidase activity. The substrate 2 -(4-methylumbelliferyl)-alpha-D-acetylneura...				J Med Chem 41: 787-97 (1998) Article DOI: 10.1021/jm970374b BindingDB Entry DOI: 10.7270/Q2RF5S7G
					More data for this Ligand-Target Pair				3D Structure (crystal)

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