Compile Data Set for Download or QSAR

Found 96 hits with Last Name = 'brandt' and Initial = 'p'   

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
Genome polyprotein (Hepatitis C virus)	BDBM50142916 ((1S,4R,6S,14S,18R)-14-Cyclopentyloxycarbonylamino-...) Show SMILES COc1ccc2c(O[C@@H]3C[C@@H]4N(C3)C(=O)[C@H](CCCCC\C=C/[C@@H]3C[C@]3(NC4=O)C(O)=O)NC(=O)OC3CCCC3)cc(nc2c1)-c1csc(NC(C)C)n1 |r,c:22| Show InChI InChI=1S/C40H50N6O8S/c1-23(2)41-38-43-32(22-55-38)31-19-34(28-16-15-26(52-3)17-30(28)42-31)53-27-18-33-35(47)45-40(37(49)50)20-24(40)11-7-5-4-6-8-14-29(36(48)46(33)21-27)44-39(51)54-25-12-9-10-13-25/h7,11,15-17,19,22-25,27,29,33H,4-6,8-10,12-14,18,20-21H2,1-3H3,(H,41,43)(H,44,51)(H,45,47)(H,49,50)/b11-7-/t24-,27-,29+,33+,40-/m1/s1	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE PC cid PC sid UniChem Similars	Article PubMed	0.0890	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Uppsala University Curated by ChEMBL					Assay Description Inhibition of HCV genotype-1a NS3 protease				Eur J Med Chem 148: 453-464 (2018) Article DOI: 10.1016/j.ejmech.2018.02.032 BindingDB Entry DOI: 10.7270/Q2BG2RMG
					More data for this Ligand-Target Pair
Genome polyprotein (Hepatitis C virus)	BDBM50458174 (CHEMBL4212267) Show SMILES CC(C)(C)[C@@H](CN1C(=O)CC(C)(C)CC1=O)NC(=O)Nc1nc(Cl)c(CCC2CCCCC2)n(CC(=O)Nc2cc(F)ccc2C(=O)NS(=O)(=O)c2ccc(cc2)C(F)(F)F)c1=O |r| Show InChI InChI=1S/C42H50ClF4N7O8S/c1-40(2,3)31(22-54-33(56)20-41(4,5)21-34(54)57)49-39(60)51-36-38(59)53(30(35(43)50-36)18-11-24-9-7-6-8-10-24)23-32(55)48-29-19-26(44)14-17-28(29)37(58)52-63(61,62)27-15-12-25(13-16-27)42(45,46)47/h12-17,19,24,31H,6-11,18,20-23H2,1-5H3,(H,48,55)(H,52,58)(H2,49,50,51,60)/t31-/m1/s1	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	2	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Uppsala University Curated by ChEMBL					Assay Description Inhibition of HCV genotype-1a full length NS3 protease R155K mutant preincubated for 10 mins followed by Ac-DED(Edans)EEAbuj-[COO]ASK(Dabcyl)-NH2 add...				Eur J Med Chem 148: 453-464 (2018) Article DOI: 10.1016/j.ejmech.2018.02.032 BindingDB Entry DOI: 10.7270/Q2BG2RMG
					More data for this Ligand-Target Pair
Genome polyprotein (Hepatitis C virus)	BDBM50458174 (CHEMBL4212267) Show SMILES CC(C)(C)[C@@H](CN1C(=O)CC(C)(C)CC1=O)NC(=O)Nc1nc(Cl)c(CCC2CCCCC2)n(CC(=O)Nc2cc(F)ccc2C(=O)NS(=O)(=O)c2ccc(cc2)C(F)(F)F)c1=O |r| Show InChI InChI=1S/C42H50ClF4N7O8S/c1-40(2,3)31(22-54-33(56)20-41(4,5)21-34(54)57)49-39(60)51-36-38(59)53(30(35(43)50-36)18-11-24-9-7-6-8-10-24)23-32(55)48-29-19-26(44)14-17-28(29)37(58)52-63(61,62)27-15-12-25(13-16-27)42(45,46)47/h12-17,19,24,31H,6-11,18,20-23H2,1-5H3,(H,48,55)(H,52,58)(H2,49,50,51,60)/t31-/m1/s1	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	5.40	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Uppsala University Curated by ChEMBL					Assay Description Inhibition of HCV genotype-3a full length NS3 protease preincubated for 10 mins followed by Ac-DED(Edans)EEAbuj-[COO]ASK(Dabcyl)-NH2 addition in pres...				Eur J Med Chem 148: 453-464 (2018) Article DOI: 10.1016/j.ejmech.2018.02.032 BindingDB Entry DOI: 10.7270/Q2BG2RMG
					More data for this Ligand-Target Pair
Genome polyprotein (Hepatitis C virus)	BDBM50366760 (CHEMBL2369589) Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C(O)=O)C(O)=O)NC(=O)[C@H](CC(O)=O)NC(C)=O)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CS)C(O)=O Show InChI InChI=1S/C36H58N6O14S/c1-6-18(4)28(33(50)40-23(13-20-10-8-7-9-11-20)29(46)41-26(16-57)36(55)56)42-32(49)22(12-17(2)3)38-30(47)24(14-21(34(51)52)35(53)54)39-31(48)25(15-27(44)45)37-19(5)43/h17-18,20-26,28,57H,6-16H2,1-5H3,(H,37,43)(H,38,47)(H,39,48)(H,40,50)(H,41,46)(H,42,49)(H,44,45)(H,51,52)(H,53,54)(H,55,56)/t18-,22-,23-,24+,25-,26-,28-/m0/s1	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Similars	Article PubMed	9	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Uppsala University Curated by ChEMBL					Assay Description Inhibition of HCV genotype-1a full length NS3 protease preincubated for 10 mins followed by Ac-DED(Edans)EEAbuj-[COO]ASK(Dabcyl)-NH2 addition in pres...				Eur J Med Chem 148: 453-464 (2018) Article DOI: 10.1016/j.ejmech.2018.02.032 BindingDB Entry DOI: 10.7270/Q2BG2RMG
					More data for this Ligand-Target Pair
Genome polyprotein (Hepatitis C virus)	BDBM50142916 ((1S,4R,6S,14S,18R)-14-Cyclopentyloxycarbonylamino-...) Show SMILES COc1ccc2c(O[C@@H]3C[C@@H]4N(C3)C(=O)[C@H](CCCCC\C=C/[C@@H]3C[C@]3(NC4=O)C(O)=O)NC(=O)OC3CCCC3)cc(nc2c1)-c1csc(NC(C)C)n1 |r,c:22| Show InChI InChI=1S/C40H50N6O8S/c1-23(2)41-38-43-32(22-55-38)31-19-34(28-16-15-26(52-3)17-30(28)42-31)53-27-18-33-35(47)45-40(37(49)50)20-24(40)11-7-5-4-6-8-14-29(36(48)46(33)21-27)44-39(51)54-25-12-9-10-13-25/h7,11,15-17,19,22-25,27,29,33H,4-6,8-10,12-14,18,20-21H2,1-3H3,(H,41,43)(H,44,51)(H,45,47)(H,49,50)/b11-7-/t24-,27-,29+,33+,40-/m1/s1	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE PC cid PC sid UniChem Similars	Article PubMed	20	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Uppsala University Curated by ChEMBL					Assay Description Inhibition of HCV genotype-3a full length NS3 protease preincubated for 10 mins followed by Ac-DED(Edans)EEAbuj-[COO]ASK(Dabcyl)-NH2 addition in pres...				Eur J Med Chem 148: 453-464 (2018) Article DOI: 10.1016/j.ejmech.2018.02.032 BindingDB Entry DOI: 10.7270/Q2BG2RMG
					More data for this Ligand-Target Pair
Genome polyprotein (Hepatitis C virus)	BDBM50458173 (CHEMBL4217239) Show SMILES CC(C)(C)[C@@H](CN1C(=O)CC(C)(C)CC1=O)NC(=O)Nc1nc(Cl)c(Cc2ccccc2)n(CC(=O)Nc2cc(F)ccc2C(=O)NS(=O)(=O)c2ccc(cc2)C(F)(F)F)c1=O |r| Show InChI InChI=1S/C41H42ClF4N7O8S/c1-39(2,3)30(21-53-32(55)19-40(4,5)20-33(53)56)48-38(59)50-35-37(58)52(29(34(42)49-35)17-23-9-7-6-8-10-23)22-31(54)47-28-18-25(43)13-16-27(28)36(57)51-62(60,61)26-14-11-24(12-15-26)41(44,45)46/h6-16,18,30H,17,19-22H2,1-5H3,(H,47,54)(H,51,57)(H2,48,49,50,59)/t30-/m1/s1	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	30	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Uppsala University Curated by ChEMBL					Assay Description Inhibition of HCV genotype-1a full length NS3 protease R155K mutant preincubated for 10 mins followed by Ac-DED(Edans)EEAbuj-[COO]ASK(Dabcyl)-NH2 add...				Eur J Med Chem 148: 453-464 (2018) Article DOI: 10.1016/j.ejmech.2018.02.032 BindingDB Entry DOI: 10.7270/Q2BG2RMG
					More data for this Ligand-Target Pair
Genome polyprotein (Hepatitis C virus)	BDBM50458174 (CHEMBL4212267) Show SMILES CC(C)(C)[C@@H](CN1C(=O)CC(C)(C)CC1=O)NC(=O)Nc1nc(Cl)c(CCC2CCCCC2)n(CC(=O)Nc2cc(F)ccc2C(=O)NS(=O)(=O)c2ccc(cc2)C(F)(F)F)c1=O |r| Show InChI InChI=1S/C42H50ClF4N7O8S/c1-40(2,3)31(22-54-33(56)20-41(4,5)21-34(54)57)49-39(60)51-36-38(59)53(30(35(43)50-36)18-11-24-9-7-6-8-10-24)23-32(55)48-29-19-26(44)14-17-28(29)37(58)52-63(61,62)27-15-12-25(13-16-27)42(45,46)47/h12-17,19,24,31H,6-11,18,20-23H2,1-5H3,(H,48,55)(H,52,58)(H2,49,50,51,60)/t31-/m1/s1	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	30	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Uppsala University Curated by ChEMBL					Assay Description Inhibition of HCV genotype-1a full length NS3 protease preincubated for 10 mins followed by Ac-DED(Edans)EEAbuj-[COO]ASK(Dabcyl)-NH2 addition in pres...				Eur J Med Chem 148: 453-464 (2018) Article DOI: 10.1016/j.ejmech.2018.02.032 BindingDB Entry DOI: 10.7270/Q2BG2RMG
					More data for this Ligand-Target Pair
Genome polyprotein (Hepatitis C virus)	BDBM50458171 (CHEMBL4208860) Show SMILES CC(C)(C)[C@@H](CNS(=O)(=O)c1cccnc1)NC(=O)Nc1nc(Cl)c(Cc2ccccc2)n(CC(=O)Nc2cc(F)ccc2C(=O)NS(=O)(=O)c2ccc(cc2)C(F)(F)F)c1=O |r| Show InChI InChI=1S/C39H37ClF4N8O8S2/c1-38(2,3)31(21-46-61(57,58)27-10-7-17-45-20-27)48-37(56)50-34-36(55)52(30(33(40)49-34)18-23-8-5-4-6-9-23)22-32(53)47-29-19-25(41)13-16-28(29)35(54)51-62(59,60)26-14-11-24(12-15-26)39(42,43)44/h4-17,19-20,31,46H,18,21-22H2,1-3H3,(H,47,53)(H,51,54)(H2,48,49,50,56)/t31-/m1/s1	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	40	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Uppsala University Curated by ChEMBL					Assay Description Inhibition of HCV genotype-1a full length NS3 protease R155K mutant preincubated for 10 mins followed by Ac-DED(Edans)EEAbuj-[COO]ASK(Dabcyl)-NH2 add...				Eur J Med Chem 148: 453-464 (2018) Article DOI: 10.1016/j.ejmech.2018.02.032 BindingDB Entry DOI: 10.7270/Q2BG2RMG
					More data for this Ligand-Target Pair
Genome polyprotein (Hepatitis C virus)	BDBM50458175 (CHEMBL3797556) Show SMILES CC(C)(C)NC(=O)Nc1nc(Cl)c(CCC2CCCCC2)n(CC(=O)NC2(CC(C2)OCc2ccccc2)C(=O)NS(=O)(=O)c2ccc(cc2)C(F)(F)F)c1=O |(14.39,-12.96,;13.32,-12.34,;13.32,-13.57,;12.26,-12.95,;13.33,-10.8,;12,-10.02,;10.93,-10.64,;12,-8.48,;10.67,-7.71,;9.34,-8.48,;8,-7.7,;6.94,-8.32,;8.01,-6.16,;6.68,-5.39,;5.34,-6.15,;4.01,-5.38,;2.67,-6.14,;1.34,-5.36,;1.35,-3.82,;2.69,-3.06,;4.01,-3.84,;9.34,-5.4,;9.34,-3.85,;10.68,-3.08,;11.74,-3.7,;10.67,-1.54,;12.01,-.77,;13.1,.22,;12.01,1.31,;10.92,.22,;12,2.85,;10.66,3.61,;10.66,5.15,;9.33,5.92,;9.32,7.46,;10.66,8.23,;11.99,7.47,;11.99,5.93,;13.34,-1.54,;13.35,-2.77,;14.68,-.77,;16.01,-1.54,;16.01,-2.77,;14.95,-2.15,;17.35,-.76,;17.35,.78,;18.68,1.55,;20.01,.78,;20.01,-.76,;18.68,-1.53,;21.35,1.55,;21.35,2.78,;22.41,.93,;22.41,2.16,;10.67,-6.17,;11.74,-5.55,)| Show InChI InChI=1S/C38H46ClF3N6O7S/c1-36(2,3)46-35(52)44-32-33(50)48(29(31(39)43-32)19-14-24-10-6-4-7-11-24)22-30(49)45-37(20-27(21-37)55-23-25-12-8-5-9-13-25)34(51)47-56(53,54)28-17-15-26(16-18-28)38(40,41)42/h5,8-9,12-13,15-18,24,27H,4,6-7,10-11,14,19-23H2,1-3H3,(H,45,49)(H,47,51)(H2,43,44,46,52)	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	68	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Uppsala University Curated by ChEMBL					Assay Description Inhibition of HCV genotype-3a full length NS3 protease preincubated for 10 mins followed by Ac-DED(Edans)EEAbuj-[COO]ASK(Dabcyl)-NH2 addition in pres...				Eur J Med Chem 148: 453-464 (2018) Article DOI: 10.1016/j.ejmech.2018.02.032 BindingDB Entry DOI: 10.7270/Q2BG2RMG
					More data for this Ligand-Target Pair
Genome polyprotein (Hepatitis C virus)	BDBM50458177 (CHEMBL3797877) Show SMILES CC(C)(C)NC(=O)Nc1nc(Cl)c(CCC2CCCCC2)n(CC(=O)Nc2ccccc2C(O)=O)c1=O Show InChI InChI=1S/C26H34ClN5O5/c1-26(2,3)31-25(37)30-22-23(34)32(15-20(33)28-18-12-8-7-11-17(18)24(35)36)19(21(27)29-22)14-13-16-9-5-4-6-10-16/h7-8,11-12,16H,4-6,9-10,13-15H2,1-3H3,(H,28,33)(H,35,36)(H2,29,30,31,37)	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	70	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Uppsala University Curated by ChEMBL					Assay Description Inhibition of HCV genotype-3a full length NS3 protease preincubated for 10 mins followed by Ac-DED(Edans)EEAbuj-[COO]ASK(Dabcyl)-NH2 addition in pres...				Eur J Med Chem 148: 453-464 (2018) Article DOI: 10.1016/j.ejmech.2018.02.032 BindingDB Entry DOI: 10.7270/Q2BG2RMG
					More data for this Ligand-Target Pair
Genome polyprotein (Hepatitis C virus)	BDBM50458179 (CHEMBL3798865) Show SMILES CC(C)(C)NC(=O)Nc1nc(Cl)c(CCC2CCCCC2)n(CC(=O)Nc2cc(ccc2C(=O)NS(=O)(=O)c2ccc(cc2)C(F)(F)F)-c2cncnc2)c1=O Show InChI InChI=1S/C37H40ClF3N8O6S/c1-36(2,3)47-35(53)46-32-34(52)49(29(31(38)45-32)16-9-22-7-5-4-6-8-22)20-30(50)44-28-17-23(24-18-42-21-43-19-24)10-15-27(28)33(51)48-56(54,55)26-13-11-25(12-14-26)37(39,40)41/h10-15,17-19,21-22H,4-9,16,20H2,1-3H3,(H,44,50)(H,48,51)(H2,45,46,47,53)	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	87	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Uppsala University Curated by ChEMBL					Assay Description Inhibition of HCV genotype-3a full length NS3 protease preincubated for 10 mins followed by Ac-DED(Edans)EEAbuj-[COO]ASK(Dabcyl)-NH2 addition in pres...				Eur J Med Chem 148: 453-464 (2018) Article DOI: 10.1016/j.ejmech.2018.02.032 BindingDB Entry DOI: 10.7270/Q2BG2RMG
					More data for this Ligand-Target Pair
Genome polyprotein (Hepatitis C virus)	BDBM50458173 (CHEMBL4217239) Show SMILES CC(C)(C)[C@@H](CN1C(=O)CC(C)(C)CC1=O)NC(=O)Nc1nc(Cl)c(Cc2ccccc2)n(CC(=O)Nc2cc(F)ccc2C(=O)NS(=O)(=O)c2ccc(cc2)C(F)(F)F)c1=O |r| Show InChI InChI=1S/C41H42ClF4N7O8S/c1-39(2,3)30(21-53-32(55)19-40(4,5)20-33(53)56)48-38(59)50-35-37(58)52(29(34(42)49-35)17-23-9-7-6-8-10-23)22-31(54)47-28-18-25(43)13-16-27(28)36(57)51-62(60,61)26-14-11-24(12-15-26)41(44,45)46/h6-16,18,30H,17,19-22H2,1-5H3,(H,47,54)(H,51,57)(H2,48,49,50,59)/t30-/m1/s1	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	135	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Uppsala University Curated by ChEMBL					Assay Description Inhibition of HCV genotype-3a full length NS3 protease preincubated for 10 mins followed by Ac-DED(Edans)EEAbuj-[COO]ASK(Dabcyl)-NH2 addition in pres...				Eur J Med Chem 148: 453-464 (2018) Article DOI: 10.1016/j.ejmech.2018.02.032 BindingDB Entry DOI: 10.7270/Q2BG2RMG
					More data for this Ligand-Target Pair
Genome polyprotein (Hepatitis C virus)	BDBM50458173 (CHEMBL4217239) Show SMILES CC(C)(C)[C@@H](CN1C(=O)CC(C)(C)CC1=O)NC(=O)Nc1nc(Cl)c(Cc2ccccc2)n(CC(=O)Nc2cc(F)ccc2C(=O)NS(=O)(=O)c2ccc(cc2)C(F)(F)F)c1=O |r| Show InChI InChI=1S/C41H42ClF4N7O8S/c1-39(2,3)30(21-53-32(55)19-40(4,5)20-33(53)56)48-38(59)50-35-37(58)52(29(34(42)49-35)17-23-9-7-6-8-10-23)22-31(54)47-28-18-25(43)13-16-27(28)36(57)51-62(60,61)26-14-11-24(12-15-26)41(44,45)46/h6-16,18,30H,17,19-22H2,1-5H3,(H,47,54)(H,51,57)(H2,48,49,50,59)/t30-/m1/s1	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	160	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Uppsala University Curated by ChEMBL					Assay Description Inhibition of HCV genotype-1a full length NS3 protease preincubated for 10 mins followed by Ac-DED(Edans)EEAbuj-[COO]ASK(Dabcyl)-NH2 addition in pres...				Eur J Med Chem 148: 453-464 (2018) Article DOI: 10.1016/j.ejmech.2018.02.032 BindingDB Entry DOI: 10.7270/Q2BG2RMG
					More data for this Ligand-Target Pair
Genome polyprotein (Hepatitis C virus)	BDBM50458176 (CHEMBL3798789) Show SMILES CC(C)(C)NC(=O)Nc1nc(Cl)c(Cc2cccc3ccccc23)n(CC(=O)Nc2ccccc2S(=O)(=O)NC(=O)c2ccc(cc2)C(F)(F)F)c1=O Show InChI InChI=1S/C36H32ClF3N6O6S/c1-35(2,3)44-34(50)43-31-33(49)46(27(30(37)42-31)19-23-11-8-10-21-9-4-5-12-25(21)23)20-29(47)41-26-13-6-7-14-28(26)53(51,52)45-32(48)22-15-17-24(18-16-22)36(38,39)40/h4-18H,19-20H2,1-3H3,(H,41,47)(H,45,48)(H2,42,43,44,50)	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	170	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Uppsala University Curated by ChEMBL					Assay Description Inhibition of HCV genotype-3a full length NS3 protease preincubated for 10 mins followed by Ac-DED(Edans)EEAbuj-[COO]ASK(Dabcyl)-NH2 addition in pres...				Eur J Med Chem 148: 453-464 (2018) Article DOI: 10.1016/j.ejmech.2018.02.032 BindingDB Entry DOI: 10.7270/Q2BG2RMG
					More data for this Ligand-Target Pair
Genome polyprotein (Hepatitis C virus)	BDBM50458171 (CHEMBL4208860) Show SMILES CC(C)(C)[C@@H](CNS(=O)(=O)c1cccnc1)NC(=O)Nc1nc(Cl)c(Cc2ccccc2)n(CC(=O)Nc2cc(F)ccc2C(=O)NS(=O)(=O)c2ccc(cc2)C(F)(F)F)c1=O |r| Show InChI InChI=1S/C39H37ClF4N8O8S2/c1-38(2,3)31(21-46-61(57,58)27-10-7-17-45-20-27)48-37(56)50-34-36(55)52(30(33(40)49-34)18-23-8-5-4-6-9-23)22-32(53)47-29-19-25(41)13-16-28(29)35(54)51-62(59,60)26-14-11-24(12-15-26)39(42,43)44/h4-17,19-20,31,46H,18,21-22H2,1-3H3,(H,47,53)(H,51,54)(H2,48,49,50,56)/t31-/m1/s1	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	190	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Uppsala University Curated by ChEMBL					Assay Description Inhibition of HCV genotype-1a full length NS3 protease preincubated for 10 mins followed by Ac-DED(Edans)EEAbuj-[COO]ASK(Dabcyl)-NH2 addition in pres...				Eur J Med Chem 148: 453-464 (2018) Article DOI: 10.1016/j.ejmech.2018.02.032 BindingDB Entry DOI: 10.7270/Q2BG2RMG
					More data for this Ligand-Target Pair
Genome polyprotein (Hepatitis C virus)	BDBM50458172 (CHEMBL4213784) Show SMILES CC(C)(C)N1CCN(C1=O)c1nc(Cl)c(Cc2ccccc2)n(CC(=O)Nc2ccccc2C(=O)NS(=O)(=O)c2ccc(cc2)C(F)(F)F)c1=O Show InChI InChI=1S/C34H32ClF3N6O6S/c1-33(2,3)44-18-17-42(32(44)48)29-31(47)43(26(28(35)40-29)19-21-9-5-4-6-10-21)20-27(45)39-25-12-8-7-11-24(25)30(46)41-51(49,50)23-15-13-22(14-16-23)34(36,37)38/h4-16H,17-20H2,1-3H3,(H,39,45)(H,41,46)	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	380	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Uppsala University Curated by ChEMBL					Assay Description Inhibition of HCV genotype-1a full length NS3 protease preincubated for 10 mins followed by Ac-DED(Edans)EEAbuj-[COO]ASK(Dabcyl)-NH2 addition in pres...				Eur J Med Chem 148: 453-464 (2018) Article DOI: 10.1016/j.ejmech.2018.02.032 BindingDB Entry DOI: 10.7270/Q2BG2RMG
					More data for this Ligand-Target Pair
Genome polyprotein (Hepatitis C virus)	BDBM50458178 (CHEMBL4204522) Show SMILES FC(F)(F)c1ccc(cc1)S(=O)(=O)NC(=O)c1ccccc1NC(=O)Cn1c(Cc2ccccc2)c(Cl)nc(NNC(=O)c2ccccc2)c1=O Show InChI InChI=1S/C34H26ClF3N6O6S/c35-29-27(19-21-9-3-1-4-10-21)44(33(48)30(40-29)41-42-31(46)22-11-5-2-6-12-22)20-28(45)39-26-14-8-7-13-25(26)32(47)43-51(49,50)24-17-15-23(16-18-24)34(36,37)38/h1-18H,19-20H2,(H,39,45)(H,40,41)(H,42,46)(H,43,47)	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	1.65E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Uppsala University Curated by ChEMBL					Assay Description Inhibition of HCV genotype-1a full length NS3 protease preincubated for 10 mins followed by Ac-DED(Edans)EEAbuj-[COO]ASK(Dabcyl)-NH2 addition in pres...				Eur J Med Chem 148: 453-464 (2018) Article DOI: 10.1016/j.ejmech.2018.02.032 BindingDB Entry DOI: 10.7270/Q2BG2RMG
					More data for this Ligand-Target Pair
Reverse transcriptase (Human immunodeficiency virus 1)	BDBM50478032 (CHEMBL275658 | GW4511 | GW564511 | GW69564) Show SMILES Cc1cc(ccc1NC(=O)COc1ccc(Cl)cc1C(=O)c1cc(F)cc(c1)C(F)(F)F)S(N)(=O)=O Show InChI InChI=1S/C23H17ClF4N2O5S/c1-12-6-17(36(29,33)34)3-4-19(12)30-21(31)11-35-20-5-2-15(24)10-18(20)22(32)13-7-14(23(26,27)28)9-16(25)8-13/h2-10H,11H2,1H3,(H,30,31)(H2,29,33,34)	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.40	n/a	n/a	n/a	n/a	n/a	n/a
Beactica AB Curated by ChEMBL					Assay Description Inhibition of HIV1 reverse transcriptase				J Med Chem 54: 709-18 (2011) Article DOI: 10.1021/jm101052g BindingDB Entry DOI: 10.7270/Q22B91T8
					More data for this Ligand-Target Pair
Reverse transcriptase (Human immunodeficiency virus 1)	BDBM50476133 (CHEMBL373571 | VRX-480773) Show SMILES NS(=O)(=O)c1ccc(NC(=O)CSc2nnc(Br)n2-c2ccc(C3CC3)c3ccccc23)c(Cl)c1 |(8.64,-5.93,;8.16,-7.4,;6.7,-6.92,;7.69,-8.86,;9.63,-7.87,;10.77,-6.84,;12.24,-7.32,;12.56,-8.83,;14.02,-9.3,;15.17,-8.27,;14.85,-6.76,;16.63,-8.75,;17.78,-7.72,;19.24,-8.19,;19.72,-9.66,;21.26,-9.66,;21.73,-8.19,;23.2,-7.72,;20.49,-7.29,;20.49,-5.75,;19.15,-4.98,;19.15,-3.44,;20.49,-2.67,;20.49,-1.13,;19.72,.21,;21.26,.21,;21.82,-3.44,;23.15,-2.67,;24.49,-3.44,;24.49,-4.98,;23.15,-5.75,;21.82,-4.98,;11.41,-9.86,;11.73,-11.36,;9.95,-9.38,)| Show InChI InChI=1S/C23H19BrClN5O3S2/c24-22-28-29-23(34-12-21(31)27-19-9-7-14(11-18(19)25)35(26,32)33)30(22)20-10-8-15(13-5-6-13)16-3-1-2-4-17(16)20/h1-4,7-11,13H,5-6,12H2,(H,27,31)(H2,26,32,33)	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	4	n/a	n/a	n/a	n/a	n/a	n/a
Beactica AB Curated by ChEMBL					Assay Description Inhibition of HIV1 reverse transcriptase				J Med Chem 54: 709-18 (2011) Article DOI: 10.1021/jm101052g BindingDB Entry DOI: 10.7270/Q22B91T8
					More data for this Ligand-Target Pair
Signal peptidase I (Escherichia coli (strain K12))	BDBM50469157 (CHEMBL4284736) Show SMILES CCCCCCc1ccc(cc1)-c1ccc(cc1)C(=O)N1CC(CN)C[C@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C)B(O)O |r| Show InChI InChI=1S/C38H56BN7O9/c1-5-6-7-8-9-25-10-12-27(13-11-25)28-14-16-29(17-15-28)38(53)46-21-26(20-40)18-31(46)36(51)45-33(23(3)47)37(52)42-22(2)34(49)44-30(19-32(41)48)35(50)43-24(4)39(54)55/h10-17,22-24,26,30-31,33,47,54-55H,5-9,18-21,40H2,1-4H3,(H2,41,48)(H,42,52)(H,43,50)(H,44,49)(H,45,51)/t22-,23+,24-,26?,30-,31-,33-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	6	n/a	n/a	n/a	n/a	n/a	n/a
Uppsala University Curated by ChEMBL					Assay Description Inhibition of Escherichia coli type 1 signal peptidase lepB preincubated for 10 mins followed by Dabcyl-VGGTATAYGAFSRPGLE-(EDANS)-OH substrate additi...				Eur J Med Chem 157: 1346-1360 (2018) Article DOI: 10.1016/j.ejmech.2018.08.086 BindingDB Entry DOI: 10.7270/Q2H70JH1
					More data for this Ligand-Target Pair
Signal peptidase I (Escherichia coli (strain K12))	BDBM50501358 (CHEMBL3947604) Show SMILES [H][C@](NC(=O)[C@@H]1CC(CN)CN1C(=O)c1ccc(cc1)-c1ccc(CCCCCC)cc1)([C@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C)B(O)O |r| Show InChI InChI=1S/C38H56BN7O9/c1-5-6-7-8-9-25-10-12-27(13-11-25)28-14-16-29(17-15-28)38(53)46-21-26(20-40)18-31(46)36(51)45-33(23(3)47)37(52)42-22(2)34(49)44-30(19-32(41)48)35(50)43-24(4)39(54)55/h10-17,22-24,26,30-31,33,47,54-55H,5-9,18-21,40H2,1-4H3,(H2,41,48)(H,42,52)(H,43,50)(H,44,49)(H,45,51)/t22-,23-,24-,26?,30-,31-,33-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	6	n/a	n/a	n/a	n/a	n/a	n/a
Uppsala University Curated by ChEMBL					Assay Description Inhibition of full length Escherichia coli His6-tagged LepB expressed in Escherichia coli C43(DE3) using dabcyl-VEVGGTATAGAFSRPGLE-(EDANS) as substra...				Bioorg Med Chem 25: 897-911 (2017) Article DOI: 10.1016/j.bmc.2016.12.003 BindingDB Entry DOI: 10.7270/Q20P1321
					More data for this Ligand-Target Pair
Signal peptidase I (Escherichia coli (strain K12))	BDBM50501352 (CHEMBL3922978) Show SMILES [H][C@](NC(=O)[C@@H]1CCCN1C(=O)c1ccc(cc1)-c1ccc(CCCCCC)cc1)([C@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C)B1O[C@]2([H])C[C@]3([H])C[C@@]([H])(C3(C)C)[C@]2(C)O1 |r| Show InChI InChI=1S/C47H67BN6O9/c1-8-9-10-11-13-30-15-17-31(18-16-30)32-19-21-33(22-20-32)45(61)54-23-12-14-36(54)43(59)53-40(28(3)55)44(60)50-27(2)41(57)52-35(26-39(49)56)42(58)51-29(4)48-62-38-25-34-24-37(46(34,5)6)47(38,7)63-48/h15-22,27-29,34-38,40,55H,8-14,23-26H2,1-7H3,(H2,49,56)(H,50,60)(H,51,58)(H,52,57)(H,53,59)/t27-,28-,29-,34-,35-,36-,37-,38+,40-,47-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	12	n/a	n/a	n/a	n/a	n/a	n/a
Uppsala University Curated by ChEMBL					Assay Description Inhibition of full length Escherichia coli His6-tagged LepB expressed in Escherichia coli C43(DE3) using dabcyl-VEVGGTATAGAFSRPGLE-(EDANS) as substra...				Bioorg Med Chem 25: 897-911 (2017) Article DOI: 10.1016/j.bmc.2016.12.003 BindingDB Entry DOI: 10.7270/Q20P1321
					More data for this Ligand-Target Pair
Reverse transcriptase (Human immunodeficiency virus 1)	BDBM1885 (3-(5-bromopyridin-2-yl)-1-(2-phenylethyl)thiourea ...) Show SMILES Brc1ccc(NC(=S)NCCc2ccccc2)nc1 Show InChI InChI=1S/C14H14BrN3S/c15-12-6-7-13(17-10-12)18-14(19)16-9-8-11-4-2-1-3-5-11/h1-7,10H,8-9H2,(H2,16,17,18,19)	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	15	n/a	n/a	n/a	n/a	n/a	n/a
Beactica AB Curated by ChEMBL					Assay Description Inhibition of HIV1 reverse transcriptase				J Med Chem 54: 709-18 (2011) Article DOI: 10.1021/jm101052g BindingDB Entry DOI: 10.7270/Q22B91T8
					More data for this Ligand-Target Pair
Signal peptidase I (Escherichia coli (strain K12))	BDBM50469159 (CHEMBL4283840) Show SMILES [H][C@@]12C[C@@]([H])(C1(C)C)[C@]1(C)OB(OC1C2)[C@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CCCN)NC(=O)c1ccc(cc1)-c1ccc(CCCCCC)cc1)[C@@H](C)O |r| Show InChI InChI=1S/C47H70BN7O9/c1-8-9-10-11-13-30-15-17-31(18-16-30)32-19-21-33(22-20-32)42(59)53-35(14-12-23-49)43(60)55-40(28(3)56)45(62)51-27(2)41(58)54-36(26-39(50)57)44(61)52-29(4)48-63-38-25-34-24-37(46(34,5)6)47(38,7)64-48/h15-22,27-29,34-38,40,56H,8-14,23-26,49H2,1-7H3,(H2,50,57)(H,51,62)(H,52,61)(H,53,59)(H,54,58)(H,55,60)/t27-,28+,29-,34-,35-,36-,37-,38?,40-,47-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	17	n/a	n/a	n/a	n/a	n/a	n/a
Uppsala University Curated by ChEMBL					Assay Description Inhibition of Escherichia coli type 1 signal peptidase lepB preincubated for 10 mins followed by Dabcyl-VGGTATAYGAFSRPGLE-(EDANS)-OH substrate additi...				Eur J Med Chem 157: 1346-1360 (2018) Article DOI: 10.1016/j.ejmech.2018.08.086 BindingDB Entry DOI: 10.7270/Q2H70JH1
					More data for this Ligand-Target Pair
Signal peptidase I (Escherichia coli (strain K12))	BDBM50501354 (CHEMBL3934222) Show SMILES [H][C@](NC(=O)[C@@H]1CC(CN)CN1C(=O)c1ccc(cc1)-c1ccc(CCCCCC)cc1)([C@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C)B1O[C@]2([H])C[C@]3([H])C[C@@]([H])(C3(C)C)[C@]2(C)O1 |r| Show InChI InChI=1S/C48H70BN7O9/c1-8-9-10-11-12-30-13-15-32(16-14-30)33-17-19-34(20-18-33)46(63)56-26-31(25-50)21-37(56)44(61)55-41(28(3)57)45(62)52-27(2)42(59)54-36(24-40(51)58)43(60)53-29(4)49-64-39-23-35-22-38(47(35,5)6)48(39,7)65-49/h13-20,27-29,31,35-39,41,57H,8-12,21-26,50H2,1-7H3,(H2,51,58)(H,52,62)(H,53,60)(H,54,59)(H,55,61)/t27-,28-,29-,31?,35-,36-,37-,38-,39+,41-,48-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	18	n/a	n/a	n/a	n/a	n/a	n/a
Uppsala University Curated by ChEMBL					Assay Description Inhibition of full length Escherichia coli His6-tagged LepB expressed in Escherichia coli C43(DE3) using dabcyl-VEVGGTATAGAFSRPGLE-(EDANS) as substra...				Bioorg Med Chem 25: 897-911 (2017) Article DOI: 10.1016/j.bmc.2016.12.003 BindingDB Entry DOI: 10.7270/Q20P1321
					More data for this Ligand-Target Pair
Thyroid hormone receptor beta (Homo sapiens (Human))	BDBM18885 (2-[4-({4-hydroxy-3-[2-(4-nitrophenyl)ethynyl]-5-(p...) Show SMILES CC(C)c1cc(Cc2c(C)cc(OCC(O)=O)cc2C)cc(C#Cc2ccc(cc2)[N+]([O-])=O)c1O Show InChI InChI=1S/C28H27NO6/c1-17(2)25-14-21(15-26-18(3)11-24(12-19(26)4)35-16-27(30)31)13-22(28(25)32)8-5-20-6-9-23(10-7-20)29(33)34/h6-7,9-14,17,32H,15-16H2,1-4H3,(H,30,31)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	20	n/a	n/a	n/a	n/a	7.0	4
Karo Bio AB					Assay Description IC50 is the concentration of each compound required to inhibit 50% binding of 125I-T3 to hTRbeta.				J Med Chem 49: 6635-7 (2006) Article DOI: 10.1021/jm060521i BindingDB Entry DOI: 10.7270/Q23B5XDF
					More data for this Ligand-Target Pair
Thyroid hormone receptor beta (Homo sapiens (Human))	BDBM18885 (2-[4-({4-hydroxy-3-[2-(4-nitrophenyl)ethynyl]-5-(p...) Show SMILES CC(C)c1cc(Cc2c(C)cc(OCC(O)=O)cc2C)cc(C#Cc2ccc(cc2)[N+]([O-])=O)c1O Show InChI InChI=1S/C28H27NO6/c1-17(2)25-14-21(15-26-18(3)11-24(12-19(26)4)35-16-27(30)31)13-22(28(25)32)8-5-20-6-9-23(10-7-20)29(33)34/h6-7,9-14,17,32H,15-16H2,1-4H3,(H,30,31)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	20	n/a	n/a	n/a	n/a	7.0	4
Karo Bio AB					Assay Description IC50 is the concentration of each compound required to inhibit 50% binding of 125I-T3 to hTRbeta.				Bioorg Med Chem Lett 17: 2018-21 (2007) Article DOI: 10.1016/j.bmcl.2007.01.009 BindingDB Entry DOI: 10.7270/Q2R20ZMS
					More data for this Ligand-Target Pair
Thyroid hormone receptor beta (Homo sapiens (Human))	BDBM18886 (3-{3,5-dibromo-4-[4-hydroxy-3-(propan-2-yl)-5-[(E)...) Show SMILES CC(C)c1cc(Oc2c(Br)cc(CCC(O)=O)cc2Br)cc(\C=C\c2ccncc2)c1O Show InChI InChI=1S/C25H23Br2NO4/c1-15(2)20-14-19(13-18(24(20)31)5-3-16-7-9-28-10-8-16)32-25-21(26)11-17(12-22(25)27)4-6-23(29)30/h3,5,7-15,31H,4,6H2,1-2H3,(H,29,30)/b5-3+	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem Patents	Article PubMed	n/a	n/a	22	n/a	32	n/a	n/a	7.0	4
Karo Bio AB					Assay Description IC50 is the concentration of each compound required to inhibit 50% binding of 125I-T3 to hTRbeta. EC50 is the concentration of compound required to i...				J Med Chem 49: 6635-7 (2006) Article DOI: 10.1021/jm060521i BindingDB Entry DOI: 10.7270/Q23B5XDF
					More data for this Ligand-Target Pair
Thyroid hormone receptor beta (Homo sapiens (Human))	BDBM18886 (3-{3,5-dibromo-4-[4-hydroxy-3-(propan-2-yl)-5-[(E)...) Show SMILES CC(C)c1cc(Oc2c(Br)cc(CCC(O)=O)cc2Br)cc(\C=C\c2ccncc2)c1O Show InChI InChI=1S/C25H23Br2NO4/c1-15(2)20-14-19(13-18(24(20)31)5-3-16-7-9-28-10-8-16)32-25-21(26)11-17(12-22(25)27)4-6-23(29)30/h3,5,7-15,31H,4,6H2,1-2H3,(H,29,30)/b5-3+	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem Patents	Article PubMed	n/a	n/a	22	n/a	n/a	n/a	n/a	7.0	4
Karo Bio AB					Assay Description IC50 is the concentration of each compound required to inhibit 50% binding of 125I-T3 to hTRbeta.				Bioorg Med Chem Lett 17: 2018-21 (2007) Article DOI: 10.1016/j.bmcl.2007.01.009 BindingDB Entry DOI: 10.7270/Q2R20ZMS
					More data for this Ligand-Target Pair
Thyroid hormone receptor beta (Homo sapiens (Human))	BDBM18896 (3-(3,5-dibromo-4-{[3-(ethylamino)phenyl]methoxy}ph...) Show SMILES CCNc1cccc(COc2c(Br)cc(CCC(O)=O)cc2Br)c1 Show InChI InChI=1S/C18H19Br2NO3/c1-2-21-14-5-3-4-13(8-14)11-24-18-15(19)9-12(10-16(18)20)6-7-17(22)23/h3-5,8-10,21H,2,6-7,11H2,1H3,(H,22,23)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	23	n/a	49	n/a	n/a	7.0	4
Karo Bio AB					Assay Description IC50 is the concentration of each compound required to inhibit 50% binding of 125I-T3 to hTRbeta. EC50 is the concentration of compound required to r...				Bioorg Med Chem Lett 17: 2018-21 (2007) Article DOI: 10.1016/j.bmcl.2007.01.009 BindingDB Entry DOI: 10.7270/Q2R20ZMS
					More data for this Ligand-Target Pair
Signal peptidase I (Escherichia coli (strain K12))	BDBM50469154 (CHEMBL4283678) Show SMILES [H][C@]12C[C@@]3([H])OB(O[C@@]3([H])C1)[C@H](C)NC(=O)[C@H](Cc1cn(CCO2)nn1)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CCCN)NC(=O)c1ccc2[nH]c(nc2c1)-c1ccc(CCCCCC)cc1)[C@@H](C)O |r| Show InChI InChI=1S/C46H64BN11O9/c1-5-6-7-8-10-29-12-14-30(15-13-29)41-51-34-17-16-31(21-36(34)52-41)43(61)53-35(11-9-18-48)44(62)55-40(27(3)59)46(64)49-26(2)42(60)54-37-22-32-25-58(57-56-32)19-20-65-33-23-38-39(24-33)67-47(66-38)28(4)50-45(37)63/h12-17,21,25-28,33,35,37-40,59H,5-11,18-20,22-24,48H2,1-4H3,(H,49,64)(H,50,63)(H,51,52)(H,53,61)(H,54,60)(H,55,62)/t26-,27+,28-,33-,35-,37-,38+,39-,40-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	29	n/a	n/a	n/a	n/a	n/a	n/a
Uppsala University Curated by ChEMBL					Assay Description Inhibition of Escherichia coli type 1 signal peptidase lepB preincubated for 10 mins followed by Dabcyl-VGGTATAYGAFSRPGLE-(EDANS)-OH substrate additi...				Eur J Med Chem 157: 1346-1360 (2018) Article DOI: 10.1016/j.ejmech.2018.08.086 BindingDB Entry DOI: 10.7270/Q2H70JH1
					More data for this Ligand-Target Pair
Thyroid hormone receptor beta (Homo sapiens (Human))	BDBM18884 (2-(4-{[4-hydroxy-3-(4-nitrophenyl)-5-(propan-2-yl)...) Show SMILES CC(C)c1cc(Cc2c(C)cc(OCC(O)=O)cc2C)cc(c1O)-c1ccc(cc1)[N+]([O-])=O Show InChI InChI=1S/C26H27NO6/c1-15(2)22-11-18(12-23-16(3)9-21(10-17(23)4)33-14-25(28)29)13-24(26(22)30)19-5-7-20(8-6-19)27(31)32/h5-11,13,15,30H,12,14H2,1-4H3,(H,28,29)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem	Article PubMed	n/a	n/a	35	n/a	n/a	n/a	n/a	7.0	4
Karo Bio AB					Assay Description IC50 is the concentration of each compound required to inhibit 50% binding of 125I-T3 to hTRbeta.				J Med Chem 49: 6635-7 (2006) Article DOI: 10.1021/jm060521i BindingDB Entry DOI: 10.7270/Q23B5XDF
					More data for this Ligand-Target Pair				3D Structure (docked)
Thyroid hormone receptor beta (Homo sapiens (Human))	BDBM18884 (2-(4-{[4-hydroxy-3-(4-nitrophenyl)-5-(propan-2-yl)...) Show SMILES CC(C)c1cc(Cc2c(C)cc(OCC(O)=O)cc2C)cc(c1O)-c1ccc(cc1)[N+]([O-])=O Show InChI InChI=1S/C26H27NO6/c1-15(2)22-11-18(12-23-16(3)9-21(10-17(23)4)33-14-25(28)29)13-24(26(22)30)19-5-7-20(8-6-19)27(31)32/h5-11,13,15,30H,12,14H2,1-4H3,(H,28,29)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem	Article PubMed	n/a	n/a	35	n/a	n/a	n/a	n/a	7.0	4
Karo Bio AB					Assay Description IC50 is the concentration of each compound required to inhibit 50% binding of 125I-T3 to hTRbeta.				Bioorg Med Chem Lett 17: 2018-21 (2007) Article DOI: 10.1016/j.bmcl.2007.01.009 BindingDB Entry DOI: 10.7270/Q2R20ZMS
					More data for this Ligand-Target Pair				3D Structure (docked)
Thyroid hormone receptor alpha (Homo sapiens (Human))	BDBM18886 (3-{3,5-dibromo-4-[4-hydroxy-3-(propan-2-yl)-5-[(E)...) Show SMILES CC(C)c1cc(Oc2c(Br)cc(CCC(O)=O)cc2Br)cc(\C=C\c2ccncc2)c1O Show InChI InChI=1S/C25H23Br2NO4/c1-15(2)20-14-19(13-18(24(20)31)5-3-16-7-9-28-10-8-16)32-25-21(26)11-17(12-22(25)27)4-6-23(29)30/h3,5,7-15,31H,4,6H2,1-2H3,(H,29,30)/b5-3+	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem Patents	Article PubMed	n/a	n/a	36	n/a	32	n/a	n/a	7.0	4
Karo Bio AB					Assay Description IC50 is the concentration of each compound required to inhibit 50% binding of 125I-T3 to hTRalpha. EC50 is the concentration of compound required to ...				J Med Chem 49: 6635-7 (2006) Article DOI: 10.1021/jm060521i BindingDB Entry DOI: 10.7270/Q23B5XDF
					More data for this Ligand-Target Pair
Thyroid hormone receptor alpha (Homo sapiens (Human))	BDBM18886 (3-{3,5-dibromo-4-[4-hydroxy-3-(propan-2-yl)-5-[(E)...) Show SMILES CC(C)c1cc(Oc2c(Br)cc(CCC(O)=O)cc2Br)cc(\C=C\c2ccncc2)c1O Show InChI InChI=1S/C25H23Br2NO4/c1-15(2)20-14-19(13-18(24(20)31)5-3-16-7-9-28-10-8-16)32-25-21(26)11-17(12-22(25)27)4-6-23(29)30/h3,5,7-15,31H,4,6H2,1-2H3,(H,29,30)/b5-3+	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem Patents	Article PubMed	n/a	n/a	36	n/a	n/a	n/a	n/a	7.0	4
Karo Bio AB					Assay Description IC50 is the concentration of each compound required to inhibit 50% binding of 125I-T3 to hTRalpha.				Bioorg Med Chem Lett 17: 2018-21 (2007) Article DOI: 10.1016/j.bmcl.2007.01.009 BindingDB Entry DOI: 10.7270/Q2R20ZMS
					More data for this Ligand-Target Pair
Signal peptidase I (Escherichia coli (strain K12))	BDBM50469165 (CHEMBL4291540) Show SMILES [H][C@]12C[C@@]3([H])OB(O[C@@]3([H])C1)[C@H](C)NC(=O)[C@H](Cc1cn(CCO2)nn1)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CCCN)NC(=O)c1cncc(c1)C#CCCCCCC)[C@@H](C)O |r| Show InChI InChI=1S/C40H59BN10O9/c1-5-6-7-8-9-10-12-27-17-28(22-43-21-27)37(54)46-31(13-11-14-42)38(55)48-35(25(3)52)40(57)44-24(2)36(53)47-32-18-29-23-51(50-49-29)15-16-58-30-19-33-34(20-30)60-41(59-33)26(4)45-39(32)56/h17,21-26,30-35,52H,5-9,11,13-16,18-20,42H2,1-4H3,(H,44,57)(H,45,56)(H,46,54)(H,47,53)(H,48,55)/t24-,25+,26-,30-,31-,32-,33+,34-,35-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	41	n/a	n/a	n/a	n/a	n/a	n/a
Uppsala University Curated by ChEMBL					Assay Description Inhibition of Escherichia coli type 1 signal peptidase lepB preincubated for 10 mins followed by Dabcyl-VGGTATAYGAFSRPGLE-(EDANS)-OH substrate additi...				Eur J Med Chem 157: 1346-1360 (2018) Article DOI: 10.1016/j.ejmech.2018.08.086 BindingDB Entry DOI: 10.7270/Q2H70JH1
					More data for this Ligand-Target Pair
Signal peptidase I (Escherichia coli (strain K12))	BDBM50469162 (CHEMBL4282733) Show SMILES [H][C@@]12CN3C[C@]1([H])OB(O2)[C@H](C)NC(=O)[C@H](Cc1cn(CCC3)nn1)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)c1ccc(cc1)-c1ccc(CCCCCC)cc1)[C@@H](C)O |r| Show InChI InChI=1S/C46H67BN12O8/c1-5-6-7-8-11-31-13-15-32(16-14-31)33-17-19-34(20-18-33)42(62)53-36(12-9-21-50-46(48)49)43(63)55-40(29(3)60)45(65)51-28(2)41(61)54-37-24-35-25-59(57-56-35)23-10-22-58-26-38-39(27-58)67-47(66-38)30(4)52-44(37)64/h13-20,25,28-30,36-40,60H,5-12,21-24,26-27H2,1-4H3,(H,51,65)(H,52,64)(H,53,62)(H,54,61)(H,55,63)(H4,48,49,50)/t28-,29+,30-,36-,37-,38-,39+,40-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	41	n/a	n/a	n/a	n/a	n/a	n/a
Uppsala University Curated by ChEMBL					Assay Description Inhibition of Escherichia coli type 1 signal peptidase lepB preincubated for 10 mins followed by Dabcyl-VGGTATAYGAFSRPGLE-(EDANS)-OH substrate additi...				Eur J Med Chem 157: 1346-1360 (2018) Article DOI: 10.1016/j.ejmech.2018.08.086 BindingDB Entry DOI: 10.7270/Q2H70JH1
					More data for this Ligand-Target Pair
Signal peptidase I (Escherichia coli (strain K12))	BDBM50469170 (CHEMBL4291025) Show SMILES [H][C@@]12CN3C[C@]1([H])OB(O2)[C@H](C)NC(=O)[C@H](Cc1cn(CCC3)nn1)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CCCN)NC(=O)c1ccc(cc1)-c1ccc(CCCC)cc1)[C@@H](C)O |r| Show InChI InChI=1S/C43H61BN10O8/c1-5-6-9-29-11-13-30(14-12-29)31-15-17-32(18-16-31)40(57)48-34(10-7-19-45)41(58)50-38(27(3)55)43(60)46-26(2)39(56)49-35-22-33-23-54(52-51-33)21-8-20-53-24-36-37(25-53)62-44(61-36)28(4)47-42(35)59/h11-18,23,26-28,34-38,55H,5-10,19-22,24-25,45H2,1-4H3,(H,46,60)(H,47,59)(H,48,57)(H,49,56)(H,50,58)/t26-,27+,28-,34-,35-,36-,37+,38-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	42	n/a	n/a	n/a	n/a	n/a	n/a
Uppsala University Curated by ChEMBL					Assay Description Inhibition of Escherichia coli type 1 signal peptidase lepB preincubated for 10 mins followed by Dabcyl-VGGTATAYGAFSRPGLE-(EDANS)-OH substrate additi...				Eur J Med Chem 157: 1346-1360 (2018) Article DOI: 10.1016/j.ejmech.2018.08.086 BindingDB Entry DOI: 10.7270/Q2H70JH1
					More data for this Ligand-Target Pair
Signal peptidase I (Escherichia coli (strain K12))	BDBM50501357 (CHEMBL3957297) Show SMILES [H][C@](NC(=O)[C@@H]1CCCN1C(=O)CCCCCCCCC)([C@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C)B1O[C@]2([H])C[C@]3([H])C[C@@]([H])(C3(C)C)[C@]2(C)O1 |r| Show InChI InChI=1S/C38H65BN6O9/c1-8-9-10-11-12-13-14-17-31(48)45-18-15-16-27(45)35(51)44-32(23(3)46)36(52)41-22(2)33(49)43-26(21-30(40)47)34(50)42-24(4)39-53-29-20-25-19-28(37(25,5)6)38(29,7)54-39/h22-29,32,46H,8-21H2,1-7H3,(H2,40,47)(H,41,52)(H,42,50)(H,43,49)(H,44,51)/t22-,23-,24-,25-,26-,27-,28-,29+,32-,38-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	48	n/a	n/a	n/a	n/a	n/a	n/a
Uppsala University Curated by ChEMBL					Assay Description Inhibition of full length Escherichia coli His6-tagged LepB expressed in Escherichia coli C43(DE3) using dabcyl-VEVGGTATAGAFSRPGLE-(EDANS) as substra...				Bioorg Med Chem 25: 897-911 (2017) Article DOI: 10.1016/j.bmc.2016.12.003 BindingDB Entry DOI: 10.7270/Q20P1321
					More data for this Ligand-Target Pair
Signal peptidase I (Escherichia coli (strain K12))	BDBM50469166 (CHEMBL4294422) Show SMILES CCCCCCc1ccc(cc1)-c1ccc(cc1)C(=O)N[C@@H](CCCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C)B(O)O |r| Show InChI InChI=1S/C37H56BN7O9/c1-5-6-7-8-10-25-12-14-26(15-13-25)27-16-18-28(19-17-27)34(49)43-29(11-9-20-39)35(50)45-32(23(3)46)37(52)41-22(2)33(48)44-30(21-31(40)47)36(51)42-24(4)38(53)54/h12-19,22-24,29-30,32,46,53-54H,5-11,20-21,39H2,1-4H3,(H2,40,47)(H,41,52)(H,42,51)(H,43,49)(H,44,48)(H,45,50)/t22-,23+,24-,29-,30-,32-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	52	n/a	n/a	n/a	n/a	n/a	n/a
Uppsala University Curated by ChEMBL					Assay Description Inhibition of Escherichia coli type 1 signal peptidase lepB preincubated for 10 mins followed by Dabcyl-VGGTATAYGAFSRPGLE-(EDANS)-OH substrate additi...				Eur J Med Chem 157: 1346-1360 (2018) Article DOI: 10.1016/j.ejmech.2018.08.086 BindingDB Entry DOI: 10.7270/Q2H70JH1
					More data for this Ligand-Target Pair
Thyroid hormone receptor beta (Homo sapiens (Human))	BDBM18894 (3-{3,5-dibromo-4-[(3-bromophenyl)methoxy]phenyl}pr...) Show SMILES OC(=O)CCc1cc(Br)c(OCc2cccc(Br)c2)c(Br)c1 Show InChI InChI=1S/C16H13Br3O3/c17-12-3-1-2-11(6-12)9-22-16-13(18)7-10(8-14(16)19)4-5-15(20)21/h1-3,6-8H,4-5,9H2,(H,20,21)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	60	n/a	230	n/a	n/a	7.0	4
Karo Bio AB					Assay Description IC50 is the concentration of each compound required to inhibit 50% binding of 125I-T3 to hTRbeta. EC50 is the concentration of compound required to r...				Bioorg Med Chem Lett 17: 2018-21 (2007) Article DOI: 10.1016/j.bmcl.2007.01.009 BindingDB Entry DOI: 10.7270/Q2R20ZMS
					More data for this Ligand-Target Pair
Signal peptidase I (Escherichia coli (strain K12))	BDBM50469169 (CHEMBL4292925) Show SMILES [H][C@]12C[C@@]3([H])OB(O[C@@]3([H])C1)[C@H](C)NC(=O)[C@H](Cc1cn(CCO2)nn1)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CCCN)NC(=O)c1ccc(cc1)-c1ccccc1)[C@@H](C)O |r| Show InChI InChI=1S/C39H52BN9O9/c1-22(35(51)45-31-18-28-21-49(48-47-28)16-17-56-29-19-32-33(20-29)58-40(57-32)24(3)43-38(31)54)42-39(55)34(23(2)50)46-37(53)30(10-7-15-41)44-36(52)27-13-11-26(12-14-27)25-8-5-4-6-9-25/h4-6,8-9,11-14,21-24,29-34,50H,7,10,15-20,41H2,1-3H3,(H,42,55)(H,43,54)(H,44,52)(H,45,51)(H,46,53)/t22-,23+,24-,29-,30-,31-,32+,33-,34-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	72	n/a	n/a	n/a	n/a	n/a	n/a
Uppsala University Curated by ChEMBL					Assay Description Inhibition of Escherichia coli type 1 signal peptidase lepB preincubated for 10 mins followed by Dabcyl-VGGTATAYGAFSRPGLE-(EDANS)-OH substrate additi...				Eur J Med Chem 157: 1346-1360 (2018) Article DOI: 10.1016/j.ejmech.2018.08.086 BindingDB Entry DOI: 10.7270/Q2H70JH1
					More data for this Ligand-Target Pair
Thyroid hormone receptor alpha (Homo sapiens (Human))	BDBM18896 (3-(3,5-dibromo-4-{[3-(ethylamino)phenyl]methoxy}ph...) Show SMILES CCNc1cccc(COc2c(Br)cc(CCC(O)=O)cc2Br)c1 Show InChI InChI=1S/C18H19Br2NO3/c1-2-21-14-5-3-4-13(8-14)11-24-18-15(19)9-12(10-16(18)20)6-7-17(22)23/h3-5,8-10,21H,2,6-7,11H2,1H3,(H,22,23)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	78	n/a	23	n/a	n/a	7.0	4
Karo Bio AB					Assay Description IC50 is the concentration of each compound required to inhibit 50% binding of 125I-T3 to hTRalpha. EC50 is the concentration of compound required to ...				Bioorg Med Chem Lett 17: 2018-21 (2007) Article DOI: 10.1016/j.bmcl.2007.01.009 BindingDB Entry DOI: 10.7270/Q2R20ZMS
					More data for this Ligand-Target Pair
Thyroid hormone receptor beta (Homo sapiens (Human))	BDBM18897 (3-(3,5-dibromo-4-{[3-(diethylamino)phenyl]methoxy}...) Show SMILES CCN(CC)c1cccc(COc2c(Br)cc(CCC(O)=O)cc2Br)c1 Show InChI InChI=1S/C20H23Br2NO3/c1-3-23(4-2)16-7-5-6-15(10-16)13-26-20-17(21)11-14(12-18(20)22)8-9-19(24)25/h5-7,10-12H,3-4,8-9,13H2,1-2H3,(H,24,25)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	87	n/a	n/a	n/a	n/a	7.0	4
Karo Bio AB					Assay Description IC50 is the concentration of each compound required to inhibit 50% binding of 125I-T3 to hTRbeta.				Bioorg Med Chem Lett 17: 2018-21 (2007) Article DOI: 10.1016/j.bmcl.2007.01.009 BindingDB Entry DOI: 10.7270/Q2R20ZMS
					More data for this Ligand-Target Pair
Thyroid hormone receptor alpha (Homo sapiens (Human))	BDBM18885 (2-[4-({4-hydroxy-3-[2-(4-nitrophenyl)ethynyl]-5-(p...) Show SMILES CC(C)c1cc(Cc2c(C)cc(OCC(O)=O)cc2C)cc(C#Cc2ccc(cc2)[N+]([O-])=O)c1O Show InChI InChI=1S/C28H27NO6/c1-17(2)25-14-21(15-26-18(3)11-24(12-19(26)4)35-16-27(30)31)13-22(28(25)32)8-5-20-6-9-23(10-7-20)29(33)34/h6-7,9-14,17,32H,15-16H2,1-4H3,(H,30,31)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	93	n/a	n/a	n/a	n/a	7.0	4
Karo Bio AB					Assay Description IC50 is the concentration of each compound required to inhibit 50% binding of 125I-T3 to hTRalpha.				J Med Chem 49: 6635-7 (2006) Article DOI: 10.1021/jm060521i BindingDB Entry DOI: 10.7270/Q23B5XDF
					More data for this Ligand-Target Pair
Thyroid hormone receptor alpha (Homo sapiens (Human))	BDBM18885 (2-[4-({4-hydroxy-3-[2-(4-nitrophenyl)ethynyl]-5-(p...) Show SMILES CC(C)c1cc(Cc2c(C)cc(OCC(O)=O)cc2C)cc(C#Cc2ccc(cc2)[N+]([O-])=O)c1O Show InChI InChI=1S/C28H27NO6/c1-17(2)25-14-21(15-26-18(3)11-24(12-19(26)4)35-16-27(30)31)13-22(28(25)32)8-5-20-6-9-23(10-7-20)29(33)34/h6-7,9-14,17,32H,15-16H2,1-4H3,(H,30,31)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	93	n/a	n/a	n/a	n/a	7.0	4
Karo Bio AB					Assay Description IC50 is the concentration of each compound required to inhibit 50% binding of 125I-T3 to hTRalpha.				Bioorg Med Chem Lett 17: 2018-21 (2007) Article DOI: 10.1016/j.bmcl.2007.01.009 BindingDB Entry DOI: 10.7270/Q2R20ZMS
					More data for this Ligand-Target Pair
Signal peptidase I (Escherichia coli (strain K12))	BDBM50469164 (CHEMBL4287199) Show SMILES [H][C@@]12CN3C[C@]1([H])OB(O2)[C@H](C)NC(=O)[C@H](Cc1cn(CCC3)nn1)NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@H](CCCN)NC(=O)c1ccc(cc1)-c1ccc(CCCCCC)cc1 |r| Show InChI InChI=1S/C46H67BN10O8/c1-6-7-8-9-12-32-14-16-33(17-15-32)34-18-20-35(21-19-34)43(60)51-37(13-10-22-48)46(63)55(5)41(30(3)58)45(62)49-29(2)42(59)52-38-25-36-26-57(54-53-36)24-11-23-56-27-39-40(28-56)65-47(64-39)31(4)50-44(38)61/h14-21,26,29-31,37-41,58H,6-13,22-25,27-28,48H2,1-5H3,(H,49,62)(H,50,61)(H,51,60)(H,52,59)/t29-,30+,31-,37-,38-,39-,40+,41-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	98	n/a	n/a	n/a	n/a	n/a	n/a
Uppsala University Curated by ChEMBL					Assay Description Inhibition of Escherichia coli type 1 signal peptidase lepB preincubated for 10 mins followed by Dabcyl-VGGTATAYGAFSRPGLE-(EDANS)-OH substrate additi...				Eur J Med Chem 157: 1346-1360 (2018) Article DOI: 10.1016/j.ejmech.2018.08.086 BindingDB Entry DOI: 10.7270/Q2H70JH1
					More data for this Ligand-Target Pair
Thyroid hormone receptor alpha (Homo sapiens (Human))	BDBM18894 (3-{3,5-dibromo-4-[(3-bromophenyl)methoxy]phenyl}pr...) Show SMILES OC(=O)CCc1cc(Br)c(OCc2cccc(Br)c2)c(Br)c1 Show InChI InChI=1S/C16H13Br3O3/c17-12-3-1-2-11(6-12)9-22-16-13(18)7-10(8-14(16)19)4-5-15(20)21/h1-3,6-8H,4-5,9H2,(H,20,21)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	99	n/a	380	n/a	n/a	7.0	4
Karo Bio AB					Assay Description IC50 is the concentration of each compound required to inhibit 50% binding of 125I-T3 to hTRalpha. EC50 is the concentration of compound required to ...				Bioorg Med Chem Lett 17: 2018-21 (2007) Article DOI: 10.1016/j.bmcl.2007.01.009 BindingDB Entry DOI: 10.7270/Q2R20ZMS
					More data for this Ligand-Target Pair
Signal peptidase I (Escherichia coli (strain K12))	BDBM50469160 (CHEMBL4280386) Show SMILES [H][C@@]12CN3C[C@]1([H])OB(O2)[C@H](C)NC(=O)[C@H](Cc1cn(CC3)nn1)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CCCN)NC(=O)c1ccc(cc1)-c1ccc(CCCCCC)cc1)[C@@H](C)O |r| Show InChI InChI=1S/C44H63BN10O8/c1-5-6-7-8-10-30-12-14-31(15-13-30)32-16-18-33(19-17-32)41(58)49-35(11-9-20-46)42(59)51-39(28(3)56)44(61)47-27(2)40(57)50-36-23-34-24-55(53-52-34)22-21-54-25-37-38(26-54)63-45(62-37)29(4)48-43(36)60/h12-19,24,27-29,35-39,56H,5-11,20-23,25-26,46H2,1-4H3,(H,47,61)(H,48,60)(H,49,58)(H,50,57)(H,51,59)/t27-,28+,29-,35-,36-,37-,38+,39-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	104	n/a	n/a	n/a	n/a	n/a	n/a
Uppsala University Curated by ChEMBL					Assay Description Inhibition of Escherichia coli type 1 signal peptidase lepB preincubated for 10 mins followed by Dabcyl-VGGTATAYGAFSRPGLE-(EDANS)-OH substrate additi...				Eur J Med Chem 157: 1346-1360 (2018) Article DOI: 10.1016/j.ejmech.2018.08.086 BindingDB Entry DOI: 10.7270/Q2H70JH1
					More data for this Ligand-Target Pair
Signal peptidase I (Escherichia coli (strain K12))	BDBM50469167 (CHEMBL4279276) Show SMILES [H][C@@]12CN3C[C@]1([H])OB(O2)[C@H](C)NC(=O)[C@H](Cc1cn(CCC3)nn1)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CCCN)NC(=O)c1ccc(cc1)-c1ccc(CCCCCC)cc1)[C@@H](C)O |r| Show InChI InChI=1S/C45H65BN10O8/c1-5-6-7-8-11-31-13-15-32(16-14-31)33-17-19-34(20-18-33)42(59)50-36(12-9-21-47)43(60)52-40(29(3)57)45(62)48-28(2)41(58)51-37-24-35-25-56(54-53-35)23-10-22-55-26-38-39(27-55)64-46(63-38)30(4)49-44(37)61/h13-20,25,28-30,36-40,57H,5-12,21-24,26-27,47H2,1-4H3,(H,48,62)(H,49,61)(H,50,59)(H,51,58)(H,52,60)/t28-,29+,30-,36-,37-,38-,39+,40-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	105	n/a	n/a	n/a	n/a	n/a	n/a
Uppsala University Curated by ChEMBL					Assay Description Inhibition of Escherichia coli type 1 signal peptidase lepB preincubated for 10 mins followed by Dabcyl-VGGTATAYGAFSRPGLE-(EDANS)-OH substrate additi...				Eur J Med Chem 157: 1346-1360 (2018) Article DOI: 10.1016/j.ejmech.2018.08.086 BindingDB Entry DOI: 10.7270/Q2H70JH1
					More data for this Ligand-Target Pair

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