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Compile Data Set for Download or QSAR

Found 87 hits with Last Name = 'obata' and Initial = 'r'   
Target/Host
(Institution)		LigandTarget/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		pHTemp
°C
Acetylcholinesterase


(Homo sapiens (Human))		BDBM50089619
PNG
(9-(3,4-Dimethoxy-phenyl)-4a,12a-dihydroxy-4,4,6a,1...)
Show SMILES COc1ccc(cc1OC)-c1cc2O[C@]3(C)CC[C@@]4(O)C(C)(C)C=CC(=O)[C@]4(C)[C@@]3(O)Cc2c(=O)o1 |c:24|
Show InChI InChI=1S/C28H32O8/c1-24(2)10-9-22(29)26(4)27(24,31)12-11-25(3)28(26,32)15-17-20(36-25)14-19(35-23(17)30)16-7-8-18(33-5)21(13-16)34-6/h7-10,13-14,31-32H,11-12,15H2,1-6H3/t25-,26+,27-,28-/m1/s1
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n/an/a 1n/an/an/an/an/an/a



Kitasato University

Curated by ChEMBL


Assay Description
Inhibitory activity against Acetylcholinesterase

Bioorg Med Chem Lett 10: 1315-6 (2000)


BindingDB Entry DOI: 10.7270/Q23B5ZCD
More data for this
Ligand-Target Pair
Sterol O-acyltransferase 1


(Rattus norvegicus)		BDBM50285881
PNG
(12-hydroxy-4a,6a,12b-trimethyl-11-oxo-2-phenyl-9-(...)
Show SMILES CCCC(N)C(=O)O[C@H]1CC2[C@](C)(CC[C@@H]3OC(OC[C@@]23C)c2ccccc2)C2[C@@H](O)c3c(O[C@]12C)cc(oc3=O)-c1cccnc1
Show InChI InChI=1S/C37H44N2O8/c1-5-10-23(38)32(41)45-28-18-26-35(2,15-14-27-36(26,3)20-43-34(46-27)21-11-7-6-8-12-21)31-30(40)29-25(47-37(28,31)4)17-24(44-33(29)42)22-13-9-16-39-19-22/h6-9,11-13,16-17,19,23,26-28,30-31,34,40H,5,10,14-15,18,20,38H2,1-4H3/t23?,26?,27-,28-,30-,31?,34?,35-,36-,37+/m0/s1
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n/an/a 6n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against acyl-CoA:cholesterol O-acyltransferase (ACAT)

Bioorg Med Chem Lett 5: 2683-2688 (1995)


Article DOI: 10.1016/0960-894X(95)00451-X
BindingDB Entry DOI: 10.7270/Q2KK9BR5
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))		BDBM50089616
PNG
(4a,12a-Dihydroxy-4,4,6a,12b-tetramethyl-9-(3,4,5-t...)
Show SMILES COc1cc(cc(OC)c1OC)-c1cc2O[C@]3(C)CC[C@@]4(O)C(C)(C)C=CC(=O)[C@]4(C)[C@@]3(O)Cc2c(=O)o1 |r,c:26|
Show InChI InChI=1S/C29H34O9/c1-25(2)9-8-22(30)27(4)28(25,32)11-10-26(3)29(27,33)15-17-19(38-26)14-18(37-24(17)31)16-12-20(34-5)23(36-7)21(13-16)35-6/h8-9,12-14,32-33H,10-11,15H2,1-7H3/t26-,27+,28-,29-/m1/s1
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n/an/a 8n/an/an/an/an/an/a



Kitasato University

Curated by ChEMBL


Assay Description
Inhibitory activity against Acetylcholinesterase

Bioorg Med Chem Lett 10: 1315-6 (2000)


BindingDB Entry DOI: 10.7270/Q23B5ZCD
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Sterol O-acyltransferase 1


(Rattus norvegicus)		BDBM50285871
PNG
(12-hydroxy-4,6a,12b-trimethyl-3-methylcarbonyloxy-...)
Show SMILES CCCC(N)C(=O)O[C@H]1CC2C(C)(COC(C)=O)[C@H](CC[C@]2(C)C2[C@@H](O)c3c(O[C@]12C)cc(oc3=O)-c1cccnc1)OC(C)=O
Show InChI InChI=1S/C34H44N2O10/c1-7-9-21(35)30(40)45-26-15-24-32(4,12-11-25(43-19(3)38)33(24,5)17-42-18(2)37)29-28(39)27-23(46-34(26,29)6)14-22(44-31(27)41)20-10-8-13-36-16-20/h8,10,13-14,16,21,24-26,28-29,39H,7,9,11-12,15,17,35H2,1-6H3/t21?,24?,25-,26-,28-,29?,32-,33?,34+/m0/s1
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n/an/a 13n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against acyl-CoA:cholesterol O-acyltransferase (ACAT)

Bioorg Med Chem Lett 5: 2683-2688 (1995)


Article DOI: 10.1016/0960-894X(95)00451-X
BindingDB Entry DOI: 10.7270/Q2KK9BR5
More data for this
Ligand-Target Pair
Sterol O-acyltransferase 1


(Rattus norvegicus)		BDBM50285872
PNG
(Acetic acid (3S,4S,6S,6aS,12R,12bS)-3-acetoxy-12-h...)
Show SMILES CC(=O)O[C@H]1CC[C@@]2(C)C(C[C@H](OC(C)=O)[C@@]3(C)Oc4cc(oc(=O)c4[C@H](O)C23)-c2cccnc2)C1(C)COS(C)(=O)=O
Show InChI InChI=1S/C30H37NO11S/c1-16(32)39-22-9-10-28(3)21(29(22,4)15-38-43(6,36)37)13-23(40-17(2)33)30(5)26(28)25(34)24-20(42-30)12-19(41-27(24)35)18-8-7-11-31-14-18/h7-8,11-12,14,21-23,25-26,34H,9-10,13,15H2,1-6H3/t21?,22-,23-,25-,26?,28-,29?,30+/m0/s1
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n/an/a 19n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against acyl-CoA:cholesterol O-acyltransferase (ACAT)

Bioorg Med Chem Lett 5: 2683-2688 (1995)


Article DOI: 10.1016/0960-894X(95)00451-X
BindingDB Entry DOI: 10.7270/Q2KK9BR5
More data for this
Ligand-Target Pair
Sterol O-acyltransferase 1


(Rattus norvegicus)		BDBM50285849
PNG
(12-hydroxy-2,4a,6a,12b-tetramethyl-11-oxo-9-(3-pyr...)
Show SMILES CCCC(N)C(=O)O[C@H]1CC2[C@]3(C)COC(C)O[C@H]3CC[C@]2(C)C2[C@@H](O)c3c(O[C@]12C)cc(oc3=O)-c1cccnc1
Show InChI InChI=1S/C32H42N2O8/c1-6-8-19(33)28(36)41-24-14-22-30(3,11-10-23-31(22,4)16-38-17(2)39-23)27-26(35)25-21(42-32(24,27)5)13-20(40-29(25)37)18-9-7-12-34-15-18/h7,9,12-13,15,17,19,22-24,26-27,35H,6,8,10-11,14,16,33H2,1-5H3/t17?,19?,22?,23-,24-,26-,27?,30-,31-,32+/m0/s1
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n/an/a 25n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against acyl-CoA:cholesterol O-acyltransferase (ACAT)

Bioorg Med Chem Lett 5: 2683-2688 (1995)


Article DOI: 10.1016/0960-894X(95)00451-X
BindingDB Entry DOI: 10.7270/Q2KK9BR5
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))		BDBM50089621
PNG
(4a,12a-Dihydroxy-9-(4-methoxy-phenyl)-4,4,6a,12b-t...)
Show SMILES COc1ccc(cc1)-c1cc2O[C@]3(C)CC[C@@]4(O)C(C)(C)C=CC(=O)[C@]4(C)[C@@]3(O)Cc2c(=O)o1 |c:22|
Show InChI InChI=1S/C27H30O7/c1-23(2)11-10-21(28)25(4)26(23,30)13-12-24(3)27(25,31)15-18-20(34-24)14-19(33-22(18)29)16-6-8-17(32-5)9-7-16/h6-11,14,30-31H,12-13,15H2,1-5H3/t24-,25+,26-,27-/m1/s1
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n/an/a 26n/an/an/an/an/an/a



Kitasato University

Curated by ChEMBL


Assay Description
Inhibitory activity against Acetylcholinesterase

Bioorg Med Chem Lett 10: 1315-6 (2000)


BindingDB Entry DOI: 10.7270/Q23B5ZCD
More data for this
Ligand-Target Pair
Sterol O-acyltransferase 1


(Rattus norvegicus)		BDBM50285860
PNG
(2-ethyl-12-hydroxy-4a,6a,12b-trimethyl-11-oxo-9-(3...)
Show SMILES CCCC(N)C(=O)O[C@H]1CC2[C@]3(C)COC(CC)O[C@H]3CC[C@]2(C)C2[C@@H](O)c3c(O[C@]12C)cc(oc3=O)-c1cccnc1
Show InChI InChI=1S/C33H44N2O8/c1-6-9-19(34)29(37)42-24-15-22-31(3,12-11-23-32(22,4)17-39-25(7-2)41-23)28-27(36)26-21(43-33(24,28)5)14-20(40-30(26)38)18-10-8-13-35-16-18/h8,10,13-14,16,19,22-25,27-28,36H,6-7,9,11-12,15,17,34H2,1-5H3/t19?,22?,23-,24-,25?,27-,28?,31-,32-,33+/m0/s1
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n/an/a 33n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against acyl-CoA:cholesterol O-acyltransferase (ACAT)

Bioorg Med Chem Lett 5: 2683-2688 (1995)


Article DOI: 10.1016/0960-894X(95)00451-X
BindingDB Entry DOI: 10.7270/Q2KK9BR5
More data for this
Ligand-Target Pair
Sterol O-acyltransferase 1


(Rattus norvegicus)		BDBM50285853
PNG
(6-butoxy-12-hydroxy-4,6a,12b-trimethyl-4-methylcar...)
Show SMILES CCCCO[C@H]1CC2C(C)(COC(C)=O)[C@H](CC[C@]2(C)C2[C@@H](O)c3c(O[C@]12C)cc(oc3=O)-c1cccnc1)OC(C)=O
Show InChI InChI=1S/C33H43NO9/c1-7-8-14-39-26-16-24-31(4,12-11-25(41-20(3)36)32(24,5)18-40-19(2)35)29-28(37)27-23(43-33(26,29)6)15-22(42-30(27)38)21-10-9-13-34-17-21/h9-10,13,15,17,24-26,28-29,37H,7-8,11-12,14,16,18H2,1-6H3/t24?,25-,26-,28-,29?,31-,32?,33+/m0/s1
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n/an/a 38n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against acyl-CoA:cholesterol O-acyltransferase (ACAT)

Bioorg Med Chem Lett 5: 2683-2688 (1995)


Article DOI: 10.1016/0960-894X(95)00451-X
BindingDB Entry DOI: 10.7270/Q2KK9BR5
More data for this
Ligand-Target Pair
Sterol O-acyltransferase 1


(Rattus norvegicus)		BDBM50285854
PNG
(CHEMBL328676 | Pyripyropene derivative)
Show SMILES CCCC(N)C(=O)O[C@H]1CC2[C@]3(C)COC4(CCCCC4)O[C@H]3CC[C@]2(C)C2[C@@H](O)c3c(O[C@]12C)cc(oc3=O)-c1cccnc1
Show InChI InChI=1S/C36H48N2O8/c1-5-10-22(37)31(40)44-27-18-25-33(2,15-12-26-34(25,3)20-42-36(46-26)13-7-6-8-14-36)30-29(39)28-24(45-35(27,30)4)17-23(43-32(28)41)21-11-9-16-38-19-21/h9,11,16-17,19,22,25-27,29-30,39H,5-8,10,12-15,18,20,37H2,1-4H3/t22?,25?,26-,27-,29-,30?,33-,34-,35+/m0/s1
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n/an/a 39n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against acyl-CoA:cholesterol O-acyltransferase (ACAT)

Bioorg Med Chem Lett 5: 2683-2688 (1995)


Article DOI: 10.1016/0960-894X(95)00451-X
BindingDB Entry DOI: 10.7270/Q2KK9BR5
More data for this
Ligand-Target Pair
Sterol O-acyltransferase 1


(Homo sapiens (Human))		BDBM50089627
PNG
(12-hydroxy-4,6a,12b-trimethyl-3,6-di(methylcarbony...)
Show SMILES CC(=O)OC[C@]1(C)[C@H](CC[C@@]2(C)C1C[C@H](OC(C)=O)[C@@]1(C)Oc3cc(oc(=O)c3[C@H](O)C21)-c1cccnc1)OC(C)=O
Show InChI InChI=1S/C31H37NO10/c1-16(33)38-15-30(5)22-13-24(40-18(3)35)31(6)27(29(22,4)10-9-23(30)39-17(2)34)26(36)25-21(42-31)12-20(41-28(25)37)19-8-7-11-32-14-19/h7-8,11-12,14,22-24,26-27,36H,9-10,13,15H2,1-6H3/t22?,23-,24-,26-,27?,29-,30-,31+/m0/s1
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n/an/a 58n/an/an/an/an/an/a



Kitasato University

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against acyl-CoA:cholesterol acyltransferase (ACAT)

Bioorg Med Chem Lett 10: 1315-6 (2000)


BindingDB Entry DOI: 10.7270/Q23B5ZCD
More data for this
Ligand-Target Pair
Sterol O-acyltransferase 1


(Rattus norvegicus)		BDBM50285857
PNG
(12-hydroxy-4,6a,12b-trimethyl-4-methylcarbonyloxym...)
Show SMILES CCCO[C@H]1CC2C(C)(COC(C)=O)[C@H](CC[C@]2(C)C2[C@@H](O)c3c(O[C@]12C)cc(oc3=O)-c1cccnc1)OC(C)=O
Show InChI InChI=1S/C32H41NO9/c1-7-13-38-25-15-23-30(4,11-10-24(40-19(3)35)31(23,5)17-39-18(2)34)28-27(36)26-22(42-32(25,28)6)14-21(41-29(26)37)20-9-8-12-33-16-20/h8-9,12,14,16,23-25,27-28,36H,7,10-11,13,15,17H2,1-6H3/t23?,24-,25-,27-,28?,30-,31?,32+/m0/s1
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n/an/a 67n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against acyl-CoA:cholesterol O-acyltransferase (ACAT)

Bioorg Med Chem Lett 5: 2683-2688 (1995)


Article DOI: 10.1016/0960-894X(95)00451-X
BindingDB Entry DOI: 10.7270/Q2KK9BR5
More data for this
Ligand-Target Pair
Sterol O-acyltransferase 1


(Rattus norvegicus)		BDBM50285868
PNG
(Benzoic acid (3S,4S,6S,6aS,12R,12bS)-3-acetoxy-4-a...)
Show SMILES CC(=O)OCC1(C)[C@H](CC[C@@]2(C)C1C[C@H](OC(=O)c1ccccc1)[C@@]1(C)Oc3cc(oc(=O)c3[C@H](O)C21)-c1cccnc1)OC(C)=O
Show InChI InChI=1S/C36H39NO10/c1-20(38)43-19-35(4)26-17-28(46-32(41)22-10-7-6-8-11-22)36(5)31(34(26,3)14-13-27(35)44-21(2)39)30(40)29-25(47-36)16-24(45-33(29)42)23-12-9-15-37-18-23/h6-12,15-16,18,26-28,30-31,40H,13-14,17,19H2,1-5H3/t26?,27-,28-,30-,31?,34-,35?,36+/m0/s1
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n/an/a 85n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against acyl-CoA:cholesterol O-acyltransferase (ACAT)

Bioorg Med Chem Lett 5: 2683-2688 (1995)


Article DOI: 10.1016/0960-894X(95)00451-X
BindingDB Entry DOI: 10.7270/Q2KK9BR5
More data for this
Ligand-Target Pair
Sterol O-acyltransferase 1


(Rattus norvegicus)		BDBM50285873
PNG
(12-hydroxy-2,2,4a,6a,12b-pentamethyl-11-oxo-9-(3-p...)
Show SMILES CCCC(N)C(=O)O[C@H]1CC2[C@]3(C)COC(C)(C)O[C@H]3CC[C@]2(C)C2[C@@H](O)c3c(O[C@]12C)cc(oc3=O)-c1cccnc1
Show InChI InChI=1S/C33H44N2O8/c1-7-9-19(34)28(37)41-24-15-22-31(4,12-11-23-32(22,5)17-39-30(2,3)43-23)27-26(36)25-21(42-33(24,27)6)14-20(40-29(25)38)18-10-8-13-35-16-18/h8,10,13-14,16,19,22-24,26-27,36H,7,9,11-12,15,17,34H2,1-6H3/t19?,22?,23-,24-,26-,27?,31-,32-,33+/m0/s1
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n/an/a 86n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against acyl-CoA:cholesterol O-acyltransferase (ACAT)

Bioorg Med Chem Lett 5: 2683-2688 (1995)


Article DOI: 10.1016/0960-894X(95)00451-X
BindingDB Entry DOI: 10.7270/Q2KK9BR5
More data for this
Ligand-Target Pair
Sterol O-acyltransferase 1


(Rattus norvegicus)		BDBM50089627
PNG
(12-hydroxy-4,6a,12b-trimethyl-3,6-di(methylcarbony...)
Show SMILES CC(=O)OC[C@]1(C)[C@H](CC[C@@]2(C)C1C[C@H](OC(C)=O)[C@@]1(C)Oc3cc(oc(=O)c3[C@H](O)C21)-c1cccnc1)OC(C)=O
Show InChI InChI=1S/C31H37NO10/c1-16(33)38-15-30(5)22-13-24(40-18(3)35)31(6)27(29(22,4)10-9-23(30)39-17(2)34)26(36)25-21(42-31)12-20(41-28(25)37)19-8-7-11-32-14-19/h7-8,11-12,14,22-24,26-27,36H,9-10,13,15H2,1-6H3/t22?,23-,24-,26-,27?,29-,30-,31+/m0/s1
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n/an/a 89n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against acyl-CoA:cholesterol O-acyltransferase (ACAT)

Bioorg Med Chem Lett 5: 2683-2688 (1995)


Article DOI: 10.1016/0960-894X(95)00451-X
BindingDB Entry DOI: 10.7270/Q2KK9BR5
More data for this
Ligand-Target Pair
Sterol O-acyltransferase 1


(Rattus norvegicus)		BDBM50285887
PNG
(Acetic acid (4aS,6S,6aS,12R,12bS,14aS)-12-hydroxy-...)
Show SMILES CC(=O)O[C@H]1CC2[C@]3(C)COC(O[C@H]3CC[C@]2(C)C2[C@@H](O)c3c(O[C@]12C)cc(oc3=O)-c1cccnc1)c1ccccc1
Show InChI InChI=1S/C34H37NO8/c1-19(36)40-26-16-24-32(2,13-12-25-33(24,3)18-39-31(42-25)20-9-6-5-7-10-20)29-28(37)27-23(43-34(26,29)4)15-22(41-30(27)38)21-11-8-14-35-17-21/h5-11,14-15,17,24-26,28-29,31,37H,12-13,16,18H2,1-4H3/t24?,25-,26-,28-,29?,31?,32-,33-,34+/m0/s1
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n/an/a 120n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against acyl-CoA:cholesterol O-acyltransferase (ACAT)

Bioorg Med Chem Lett 5: 2683-2688 (1995)


Article DOI: 10.1016/0960-894X(95)00451-X
BindingDB Entry DOI: 10.7270/Q2KK9BR5
More data for this
Ligand-Target Pair
Sterol O-acyltransferase 1


(Rattus norvegicus)		BDBM50285869
PNG
(12-hydroxy-6-isobutoxy-4,6a,12b-trimethyl-4-methyl...)
Show SMILES CC(C)CO[C@H]1CC2C(C)(COC(C)=O)[C@H](CC[C@]2(C)C2[C@@H](O)c3c(O[C@]12C)cc(oc3=O)-c1cccnc1)OC(C)=O
Show InChI InChI=1S/C33H43NO9/c1-18(2)16-39-26-14-24-31(5,11-10-25(41-20(4)36)32(24,6)17-40-19(3)35)29-28(37)27-23(43-33(26,29)7)13-22(42-30(27)38)21-9-8-12-34-15-21/h8-9,12-13,15,18,24-26,28-29,37H,10-11,14,16-17H2,1-7H3/t24?,25-,26-,28-,29?,31-,32?,33+/m0/s1
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n/an/a 130n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against acyl-CoA:cholesterol O-acyltransferase (ACAT)

Bioorg Med Chem Lett 5: 2683-2688 (1995)


Article DOI: 10.1016/0960-894X(95)00451-X
BindingDB Entry DOI: 10.7270/Q2KK9BR5
More data for this
Ligand-Target Pair
Sterol O-acyltransferase 1


(Rattus norvegicus)		BDBM50285884
PNG
(12-hydroxy-3-isobutoxy-4,6a,12b-trimethyl-4-methyl...)
Show SMILES CC(C)CO[C@H]1CC[C@@]2(C)C(C[C@H](OC(C)=O)[C@@]3(C)Oc4cc(oc(=O)c4[C@H](O)C23)-c2cccnc2)C1(C)COC(C)=O
Show InChI InChI=1S/C33H43NO9/c1-18(2)16-39-25-10-11-31(5)24(32(25,6)17-40-19(3)35)14-26(41-20(4)36)33(7)29(31)28(37)27-23(43-33)13-22(42-30(27)38)21-9-8-12-34-15-21/h8-9,12-13,15,18,24-26,28-29,37H,10-11,14,16-17H2,1-7H3/t24?,25-,26-,28-,29?,31-,32?,33+/m0/s1
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n/an/a 130n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against acyl-CoA:cholesterol O-acyltransferase (ACAT)

Bioorg Med Chem Lett 5: 2683-2688 (1995)


Article DOI: 10.1016/0960-894X(95)00451-X
BindingDB Entry DOI: 10.7270/Q2KK9BR5
More data for this
Ligand-Target Pair
Sterol O-acyltransferase 1


(Rattus norvegicus)		BDBM50285880
PNG
(12-hydroxy-4,6a,12b-trimethyl-4-methylcarbonyloxym...)
Show SMILES CCCO[C@H]1CC[C@@]2(C)C(C[C@H](OC(C)=O)[C@@]3(C)Oc4cc(oc(=O)c4[C@H](O)C23)-c2cccnc2)C1(C)COC(C)=O
Show InChI InChI=1S/C32H41NO9/c1-7-13-38-24-10-11-30(4)23(31(24,5)17-39-18(2)34)15-25(40-19(3)35)32(6)28(30)27(36)26-22(42-32)14-21(41-29(26)37)20-9-8-12-33-16-20/h8-9,12,14,16,23-25,27-28,36H,7,10-11,13,15,17H2,1-6H3/t23?,24-,25-,27-,28?,30-,31?,32+/m0/s1
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n/an/a 140n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against acyl-CoA:cholesterol O-acyltransferase (ACAT)

Bioorg Med Chem Lett 5: 2683-2688 (1995)


Article DOI: 10.1016/0960-894X(95)00451-X
BindingDB Entry DOI: 10.7270/Q2KK9BR5
More data for this
Ligand-Target Pair
Nuclear factor erythroid 2-related factor 2


(Homo sapiens (Human))		BDBM50205342
PNG
(CHEMBL3962296)
Show SMILES CCOc1ccc(cc1)S(=O)(=O)Nc1cc(CCCC(O)=O)c(NS(=O)(=O)c2ccc(OCC)cc2)c2ccccc12
Show InChI InChI=1S/C30H32N2O8S2/c1-3-39-22-12-16-24(17-13-22)41(35,36)31-28-20-21(8-7-11-29(33)34)30(27-10-6-5-9-26(27)28)32-42(37,38)25-18-14-23(15-19-25)40-4-2/h5-6,9-10,12-20,31-32H,3-4,7-8,11H2,1-2H3,(H,33,34)
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n/an/a 150n/an/an/an/an/an/a



Keio University

Curated by ChEMBL


Assay Description
Inhibition of recombinant GST-His-tagged Keap1-DC domain (321 to 609 residues) (unknown origin) expressed in Escherichia coli/FAM-labeled Nrf2 (unkno...

Bioorg Med Chem Lett 26: 5956-5959 (2016)


Article DOI: 10.1016/j.bmcl.2016.10.083
BindingDB Entry DOI: 10.7270/Q2PC34CB
More data for this
Ligand-Target Pair
Kelch-like ECH-associated protein 1


(Homo sapiens (Human))		BDBM50262959
PNG
(CHEMBL4083845)
Show SMILES CCOc1ccc(cc1)S(=O)(=O)Nc1cc2c(C(=O)NN)c(C)n(c2c2ccccc12)S(=O)(=O)c1ccc(OCC)cc1
Show InChI InChI=1S/C30H30N4O7S2/c1-4-40-20-10-14-22(15-11-20)42(36,37)33-27-18-26-28(30(35)32-31)19(3)34(29(26)25-9-7-6-8-24(25)27)43(38,39)23-16-12-21(13-17-23)41-5-2/h6-18,33H,4-5,31H2,1-3H3,(H,32,35)
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n/an/a 160n/an/an/an/an/an/a



Department of Pharmaceutical Sciences, Faculty of Pharmacy, Keio University, 1-5-30 Shibakoen, Minato-ku, Tokyo, Japan.

Curated by ChEMBL


Assay Description
Binding affinity to His-tagged Keap1 DC domain (321 to 609 residues) (unknown origin) expressed in Escherichia coli assessed as reduction in protein ...

Bioorg Med Chem Lett 27: 5006-5009 (2017)


Article DOI: 10.1016/j.bmcl.2017.10.008
BindingDB Entry DOI: 10.7270/Q2T15634
More data for this
Ligand-Target Pair
Kelch-like ECH-associated protein 1


(Homo sapiens (Human))		BDBM50262960
PNG
(CHEMBL4099355)
Show SMILES COc1ccc(NNC(=O)c2c(C)n(c3c2cc(NS(=O)(=O)c2ccc(OC)cc2)c2ccccc32)S(=O)(=O)c2ccc(OC)cc2)cc1
Show InChI InChI=1S/C35H32N4O8S2/c1-22-33(35(40)37-36-23-9-11-24(45-2)12-10-23)31-21-32(38-48(41,42)27-17-13-25(46-3)14-18-27)29-7-5-6-8-30(29)34(31)39(22)49(43,44)28-19-15-26(47-4)16-20-28/h5-21,36,38H,1-4H3,(H,37,40)
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n/an/a 170n/an/an/an/an/an/a



Department of Pharmaceutical Sciences, Faculty of Pharmacy, Keio University, 1-5-30 Shibakoen, Minato-ku, Tokyo, Japan.

Curated by ChEMBL


Assay Description
Binding affinity to His-tagged Keap1 DC domain (321 to 609 residues) (unknown origin) expressed in Escherichia coli assessed as reduction in protein ...

Bioorg Med Chem Lett 27: 5006-5009 (2017)


Article DOI: 10.1016/j.bmcl.2017.10.008
BindingDB Entry DOI: 10.7270/Q2T15634
More data for this
Ligand-Target Pair
Kelch-like ECH-associated protein 1


(Homo sapiens (Human))		BDBM50262957
PNG
(CHEMBL4091619)
Show SMILES COc1ccc(cc1)S(=O)(=O)Nc1cc2c(C(=O)NNc3ccccc3)c(C)n(c2c2ccccc12)S(=O)(=O)c1ccc(OC)cc1
Show InChI InChI=1S/C34H30N4O7S2/c1-22-32(34(39)36-35-23-9-5-4-6-10-23)30-21-31(37-46(40,41)26-17-13-24(44-2)14-18-26)28-11-7-8-12-29(28)33(30)38(22)47(42,43)27-19-15-25(45-3)16-20-27/h4-21,35,37H,1-3H3,(H,36,39)
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n/an/a 180n/an/an/an/an/an/a



Department of Pharmaceutical Sciences, Faculty of Pharmacy, Keio University, 1-5-30 Shibakoen, Minato-ku, Tokyo, Japan.

Curated by ChEMBL


Assay Description
Binding affinity to His-tagged Keap1 DC domain (321 to 609 residues) (unknown origin) expressed in Escherichia coli assessed as reduction in protein ...

Bioorg Med Chem Lett 27: 5006-5009 (2017)


Article DOI: 10.1016/j.bmcl.2017.10.008
BindingDB Entry DOI: 10.7270/Q2T15634
More data for this
Ligand-Target Pair
Sterol O-acyltransferase 1


(Rattus norvegicus)		BDBM50285867
PNG
(3-butoxy-12-hydroxy-4,6a,12b-trimethyl-4-methylcar...)
Show SMILES CCCCO[C@H]1CC[C@@]2(C)C(C[C@H](OC(C)=O)[C@@]3(C)Oc4cc(oc(=O)c4[C@H](O)C23)-c2cccnc2)C1(C)COC(C)=O
Show InChI InChI=1S/C33H43NO9/c1-7-8-14-39-25-11-12-31(4)24(32(25,5)18-40-19(2)35)16-26(41-20(3)36)33(6)29(31)28(37)27-23(43-33)15-22(42-30(27)38)21-10-9-13-34-17-21/h9-10,13,15,17,24-26,28-29,37H,7-8,11-12,14,16,18H2,1-6H3/t24?,25-,26-,28-,29?,31-,32?,33+/m0/s1
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n/an/a 200n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against acyl-CoA:cholesterol O-acyltransferase (ACAT)

Bioorg Med Chem Lett 5: 2683-2688 (1995)


Article DOI: 10.1016/0960-894X(95)00451-X
BindingDB Entry DOI: 10.7270/Q2KK9BR5
More data for this
Ligand-Target Pair
Nuclear factor erythroid 2-related factor 2


(Homo sapiens (Human))		BDBM50205336
PNG
(CHEMBL3925906)
Show SMILES CCOc1ccc(cc1)S(=O)(=O)Nc1cc(SCC(O)=O)c(NS(=O)(=O)c2ccc(OCC)cc2)c2ccccc12
Show InChI InChI=1S/C28H28N2O8S3/c1-3-37-19-9-13-21(14-10-19)40(33,34)29-25-17-26(39-18-27(31)32)28(24-8-6-5-7-23(24)25)30-41(35,36)22-15-11-20(12-16-22)38-4-2/h5-17,29-30H,3-4,18H2,1-2H3,(H,31,32)
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n/an/a 200n/an/an/an/an/an/a



Keio University

Curated by ChEMBL


Assay Description
Inhibition of recombinant GST-His-tagged Keap1-DC domain (321 to 609 residues) (unknown origin) expressed in Escherichia coli/FAM-labeled Nrf2 (unkno...

Bioorg Med Chem Lett 26: 5956-5959 (2016)


Article DOI: 10.1016/j.bmcl.2016.10.083
BindingDB Entry DOI: 10.7270/Q2PC34CB
More data for this
Ligand-Target Pair
Kelch-like ECH-associated protein 1


(Homo sapiens (Human))		BDBM50262955
PNG
(CHEMBL4077198)
Show SMILES CCOc1ccc(cc1)S(=O)(=O)Nc1cc2c(C(=O)NO)c(C)n(c2c2ccccc12)S(=O)(=O)c1ccc(OCC)cc1
Show InChI InChI=1S/C30H29N3O8S2/c1-4-40-20-10-14-22(15-11-20)42(36,37)32-27-18-26-28(30(34)31-35)19(3)33(29(26)25-9-7-6-8-24(25)27)43(38,39)23-16-12-21(13-17-23)41-5-2/h6-18,32,35H,4-5H2,1-3H3,(H,31,34)
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n/an/a 200n/an/an/an/an/an/a



Department of Pharmaceutical Sciences, Faculty of Pharmacy, Keio University, 1-5-30 Shibakoen, Minato-ku, Tokyo, Japan.

Curated by ChEMBL


Assay Description
Binding affinity to His-tagged Keap1 DC domain (321 to 609 residues) (unknown origin) expressed in Escherichia coli assessed as reduction in protein ...

Bioorg Med Chem Lett 27: 5006-5009 (2017)


Article DOI: 10.1016/j.bmcl.2017.10.008
BindingDB Entry DOI: 10.7270/Q2T15634
More data for this
Ligand-Target Pair
Kelch-like ECH-associated protein 1


(Homo sapiens (Human))		BDBM50006932
PNG
(CHEMBL3237245)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(CC(O)=O)c1ccc(N(CC(O)=O)S(=O)(=O)c2ccc(OC)cc2)c2ccccc12
Show InChI InChI=1S/C28H26N2O10S2/c1-39-19-7-11-21(12-8-19)41(35,36)29(17-27(31)32)25-15-16-26(24-6-4-3-5-23(24)25)30(18-28(33)34)42(37,38)22-13-9-20(40-2)10-14-22/h3-16H,17-18H2,1-2H3,(H,31,32)(H,33,34)
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n/an/a 230n/an/an/an/an/an/a



Department of Pharmaceutical Sciences, Faculty of Pharmacy, Keio University, 1-5-30 Shibakoen, Minato-ku, Tokyo, Japan.

Curated by ChEMBL


Assay Description
Binding affinity to His-tagged Keap1 DC domain (321 to 609 residues) (unknown origin) expressed in Escherichia coli assessed as reduction in protein ...

Bioorg Med Chem Lett 27: 5006-5009 (2017)


Article DOI: 10.1016/j.bmcl.2017.10.008
BindingDB Entry DOI: 10.7270/Q2T15634
More data for this
Ligand-Target Pair
Nuclear factor erythroid 2-related factor 2


(Homo sapiens (Human))		BDBM50205341
PNG
(CHEMBL3928944)
Show SMILES CCOc1ccc(cc1)S(=O)(=O)Nc1cc(CCC(O)=O)c(NS(=O)(=O)c2ccc(OCC)cc2)c2ccccc12
Show InChI InChI=1S/C29H30N2O8S2/c1-3-38-21-10-14-23(15-11-21)40(34,35)30-27-19-20(9-18-28(32)33)29(26-8-6-5-7-25(26)27)31-41(36,37)24-16-12-22(13-17-24)39-4-2/h5-8,10-17,19,30-31H,3-4,9,18H2,1-2H3,(H,32,33)
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n/an/a 230n/an/an/an/an/an/a



Keio University

Curated by ChEMBL


Assay Description
Inhibition of recombinant GST-His-tagged Keap1-DC domain (321 to 609 residues) (unknown origin) expressed in Escherichia coli/FAM-labeled Nrf2 (unkno...

Bioorg Med Chem Lett 26: 5956-5959 (2016)


Article DOI: 10.1016/j.bmcl.2016.10.083
BindingDB Entry DOI: 10.7270/Q2PC34CB
More data for this
Ligand-Target Pair
Kelch-like ECH-associated protein 1


(Homo sapiens (Human))		BDBM50262958
PNG
(CHEMBL4070735)
Show SMILES COc1ccc(cc1)S(=O)(=O)Nc1cc2c(C(=O)NNc3ccc(cc3)[N+]([O-])=O)c(C)n(c2c2ccccc12)S(=O)(=O)c1ccc(OC)cc1
Show InChI InChI=1S/C34H29N5O9S2/c1-21-32(34(40)36-35-22-8-10-23(11-9-22)39(41)42)30-20-31(37-49(43,44)26-16-12-24(47-2)13-17-26)28-6-4-5-7-29(28)33(30)38(21)50(45,46)27-18-14-25(48-3)15-19-27/h4-20,35,37H,1-3H3,(H,36,40)
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n/an/a 260n/an/an/an/an/an/a



Department of Pharmaceutical Sciences, Faculty of Pharmacy, Keio University, 1-5-30 Shibakoen, Minato-ku, Tokyo, Japan.

Curated by ChEMBL


Assay Description
Binding affinity to His-tagged Keap1 DC domain (321 to 609 residues) (unknown origin) expressed in Escherichia coli assessed as reduction in protein ...

Bioorg Med Chem Lett 27: 5006-5009 (2017)


Article DOI: 10.1016/j.bmcl.2017.10.008
BindingDB Entry DOI: 10.7270/Q2T15634
More data for this
Ligand-Target Pair
Sterol O-acyltransferase 1


(Rattus norvegicus)		BDBM50285856
PNG
(12-hydroxy-4,6a,12b-trimethyl-3-methylcarbonyloxy-...)
Show SMILES CCCOCC1(C)[C@H](CC[C@@]2(C)C1C[C@H](OC(C)=O)[C@@]1(C)Oc3cc(oc(=O)c3[C@H](O)C21)-c1cccnc1)OC(C)=O
Show InChI InChI=1S/C32H41NO9/c1-7-13-38-17-31(5)23-15-25(40-19(3)35)32(6)28(30(23,4)11-10-24(31)39-18(2)34)27(36)26-22(42-32)14-21(41-29(26)37)20-9-8-12-33-16-20/h8-9,12,14,16,23-25,27-28,36H,7,10-11,13,15,17H2,1-6H3/t23?,24-,25-,27-,28?,30-,31?,32+/m0/s1
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n/an/a 270n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against acyl-CoA:cholesterol O-acyltransferase (ACAT)

Bioorg Med Chem Lett 5: 2683-2688 (1995)


Article DOI: 10.1016/0960-894X(95)00451-X
BindingDB Entry DOI: 10.7270/Q2KK9BR5
More data for this
Ligand-Target Pair
Kelch-like ECH-associated protein 1


(Homo sapiens (Human))		BDBM50262956
PNG
(CHEMBL4062108)
Show SMILES CNNC(=O)c1c(C)n(c2c1cc(NS(=O)(=O)c1ccc(OC)cc1)c1ccccc21)S(=O)(=O)c1ccc(OC)cc1
Show InChI InChI=1S/C29H28N4O7S2/c1-18-27(29(34)31-30-2)25-17-26(32-41(35,36)21-13-9-19(39-3)10-14-21)23-7-5-6-8-24(23)28(25)33(18)42(37,38)22-15-11-20(40-4)12-16-22/h5-17,30,32H,1-4H3,(H,31,34)
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n/an/a 290n/an/an/an/an/an/a



Department of Pharmaceutical Sciences, Faculty of Pharmacy, Keio University, 1-5-30 Shibakoen, Minato-ku, Tokyo, Japan.

Curated by ChEMBL


Assay Description
Binding affinity to His-tagged Keap1 DC domain (321 to 609 residues) (unknown origin) expressed in Escherichia coli assessed as reduction in protein ...

Bioorg Med Chem Lett 27: 5006-5009 (2017)


Article DOI: 10.1016/j.bmcl.2017.10.008
BindingDB Entry DOI: 10.7270/Q2T15634
More data for this
Ligand-Target Pair
Nuclear factor erythroid 2-related factor 2


(Homo sapiens (Human))		BDBM50205337
PNG
(CHEMBL3906697)
Show SMILES CCOc1ccc(cc1)S(=O)(=O)Nc1cc(CC(O)=O)c(NS(=O)(=O)c2ccc(OCC)cc2)c2ccccc12
Show InChI InChI=1S/C28H28N2O8S2/c1-3-37-20-9-13-22(14-10-20)39(33,34)29-26-17-19(18-27(31)32)28(25-8-6-5-7-24(25)26)30-40(35,36)23-15-11-21(12-16-23)38-4-2/h5-17,29-30H,3-4,18H2,1-2H3,(H,31,32)
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n/an/a 320n/an/an/an/an/an/a



Keio University

Curated by ChEMBL


Assay Description
Inhibition of recombinant GST-His-tagged Keap1-DC domain (321 to 609 residues) (unknown origin) expressed in Escherichia coli/FAM-labeled Nrf2 (unkno...

Bioorg Med Chem Lett 26: 5956-5959 (2016)


Article DOI: 10.1016/j.bmcl.2016.10.083
BindingDB Entry DOI: 10.7270/Q2PC34CB
More data for this
Ligand-Target Pair
Sterol O-acyltransferase 1


(Rattus norvegicus)		BDBM50285848
PNG
(12-hydroxy-4,6a,12b-trimethyl-6-methylcarbonyloxy-...)
Show SMILES CCCC(N)C(=O)O[C@H]1CC[C@@]2(C)C(C[C@H](OC(C)=O)[C@@]3(C)Oc4cc(oc(=O)c4[C@H](O)C23)-c2cccnc2)C1(C)COC(C)=O
Show InChI InChI=1S/C34H44N2O10/c1-7-9-21(35)30(40)45-25-11-12-32(4)24(33(25,5)17-42-18(2)37)15-26(43-19(3)38)34(6)29(32)28(39)27-23(46-34)14-22(44-31(27)41)20-10-8-13-36-16-20/h8,10,13-14,16,21,24-26,28-29,39H,7,9,11-12,15,17,35H2,1-6H3/t21?,24?,25-,26-,28-,29?,32-,33?,34+/m0/s1
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n/an/a 620n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against acyl-CoA:cholesterol O-acyltransferase (ACAT)

Bioorg Med Chem Lett 5: 2683-2688 (1995)


Article DOI: 10.1016/0960-894X(95)00451-X
BindingDB Entry DOI: 10.7270/Q2KK9BR5
More data for this
Ligand-Target Pair
Nuclear factor erythroid 2-related factor 2


(Homo sapiens (Human))		BDBM50205343
PNG
(CHEMBL3953535)
Show SMILES CCOc1ccc(cc1)S(=O)(=O)Nc1cc(SCC(=O)OC)c(NS(=O)(=O)c2ccc(OCC)cc2)c2ccccc12
Show InChI InChI=1S/C29H30N2O8S3/c1-4-38-20-10-14-22(15-11-20)41(33,34)30-26-18-27(40-19-28(32)37-3)29(25-9-7-6-8-24(25)26)31-42(35,36)23-16-12-21(13-17-23)39-5-2/h6-18,30-31H,4-5,19H2,1-3H3
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n/an/a 720n/an/an/an/an/an/a



Keio University

Curated by ChEMBL


Assay Description
Inhibition of recombinant GST-His-tagged Keap1-DC domain (321 to 609 residues) (unknown origin) expressed in Escherichia coli/FAM-labeled Nrf2 (unkno...

Bioorg Med Chem Lett 26: 5956-5959 (2016)


Article DOI: 10.1016/j.bmcl.2016.10.083
BindingDB Entry DOI: 10.7270/Q2PC34CB
More data for this
Ligand-Target Pair
Sterol O-acyltransferase 1


(Rattus norvegicus)		BDBM50285886
PNG
(12-hydroxy-2,4a,6a,12b-tetramethyl-11-oxo-2-phenyl...)
Show SMILES CCCC(N)C(=O)O[C@H]1CC2[C@]3(C)COC(C)(O[C@H]3CC[C@]2(C)C2[C@@H](O)c3c(O[C@]12C)cc(oc3=O)-c1cccnc1)c1ccccc1
Show InChI InChI=1S/C38H46N2O8/c1-6-11-24(39)33(42)46-29-19-27-35(2,16-15-28-36(27,3)21-44-38(5,48-28)23-13-8-7-9-14-23)32-31(41)30-26(47-37(29,32)4)18-25(45-34(30)43)22-12-10-17-40-20-22/h7-10,12-14,17-18,20,24,27-29,31-32,41H,6,11,15-16,19,21,39H2,1-5H3/t24?,27?,28-,29-,31-,32?,35-,36-,37+,38?/m0/s1
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n/an/a 910n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against acyl-CoA:cholesterol O-acyltransferase (ACAT)

Bioorg Med Chem Lett 5: 2683-2688 (1995)


Article DOI: 10.1016/0960-894X(95)00451-X
BindingDB Entry DOI: 10.7270/Q2KK9BR5
More data for this
Ligand-Target Pair
Sterol O-acyltransferase 1


(Rattus norvegicus)		BDBM50285864
PNG
(Acetic acid (4aS,6S,6aS,12R,12bS,14aS)-12-hydroxy-...)
Show SMILES CC(=O)O[C@H]1CC2[C@]3(C)COC(C)(C)O[C@H]3CC[C@]2(C)C2[C@@H](O)c3c(O[C@]12C)cc(oc3=O)-c1cccnc1
Show InChI InChI=1S/C30H37NO8/c1-16(32)36-22-13-20-28(4,10-9-21-29(20,5)15-35-27(2,3)39-21)25-24(33)23-19(38-30(22,25)6)12-18(37-26(23)34)17-8-7-11-31-14-17/h7-8,11-12,14,20-22,24-25,33H,9-10,13,15H2,1-6H3/t20?,21-,22-,24-,25?,28-,29-,30+/m0/s1
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n/an/a 1.20E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against acyl-CoA:cholesterol O-acyltransferase (ACAT)

Bioorg Med Chem Lett 5: 2683-2688 (1995)


Article DOI: 10.1016/0960-894X(95)00451-X
BindingDB Entry DOI: 10.7270/Q2KK9BR5
More data for this
Ligand-Target Pair
Kelch-like ECH-associated protein 1


(Homo sapiens (Human))		BDBM50006931
PNG
(CHEMBL2402207)
Show SMILES COc1ccc(cc1)S(=O)(=O)Nc1ccc(NS(=O)(=O)c2ccc(OC)cc2)c2ccccc12
Show InChI InChI=1S/C24H22N2O6S2/c1-31-17-7-11-19(12-8-17)33(27,28)25-23-15-16-24(22-6-4-3-5-21(22)23)26-34(29,30)20-13-9-18(32-2)10-14-20/h3-16,25-26H,1-2H3
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n/an/a 1.60E+3n/an/an/an/an/an/a



Department of Pharmaceutical Sciences, Faculty of Pharmacy, Keio University, 1-5-30 Shibakoen, Minato-ku, Tokyo, Japan.

Curated by ChEMBL


Assay Description
Binding affinity to His-tagged Keap1 DC domain (321 to 609 residues) (unknown origin) expressed in Escherichia coli assessed as reduction in protein ...

Bioorg Med Chem Lett 27: 5006-5009 (2017)


Article DOI: 10.1016/j.bmcl.2017.10.008
BindingDB Entry DOI: 10.7270/Q2T15634
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Sterol O-acyltransferase 1


(Rattus norvegicus)		BDBM50285879
PNG
(Acetic acid (3S,4S,6S,6aS,12R,12bS)-4-acetoxymethy...)
Show SMILES CC(=O)OCC1(C)[C@H](CC[C@@]2(C)C1C[C@H](OS(C)(=O)=O)[C@@]1(C)Oc3cc(oc(=O)c3[C@H](O)C21)-c1cccnc1)OC(C)=O
Show InChI InChI=1S/C30H37NO11S/c1-16(32)38-15-29(4)21-13-23(42-43(6,36)37)30(5)26(28(21,3)10-9-22(29)39-17(2)33)25(34)24-20(41-30)12-19(40-27(24)35)18-8-7-11-31-14-18/h7-8,11-12,14,21-23,25-26,34H,9-10,13,15H2,1-6H3/t21?,22-,23-,25-,26?,28-,29?,30+/m0/s1
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n/an/a 1.80E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against acyl-CoA:cholesterol O-acyltransferase (ACAT)

Bioorg Med Chem Lett 5: 2683-2688 (1995)


Article DOI: 10.1016/0960-894X(95)00451-X
BindingDB Entry DOI: 10.7270/Q2KK9BR5
More data for this
Ligand-Target Pair
Nuclear factor erythroid 2-related factor 2


(Homo sapiens (Human))		BDBM50006931
PNG
(CHEMBL2402207)
Show SMILES COc1ccc(cc1)S(=O)(=O)Nc1ccc(NS(=O)(=O)c2ccc(OC)cc2)c2ccccc12
Show InChI InChI=1S/C24H22N2O6S2/c1-31-17-7-11-19(12-8-17)33(27,28)25-23-15-16-24(22-6-4-3-5-21(22)23)26-34(29,30)20-13-9-18(32-2)10-14-20/h3-16,25-26H,1-2H3
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n/an/a 1.80E+3n/an/an/an/an/an/a



Keio University

Curated by ChEMBL


Assay Description
Inhibition of recombinant GST-His-tagged Keap1-DC domain (321 to 609 residues) (unknown origin) expressed in Escherichia coli/FAM-labeled Nrf2 (unkno...

Bioorg Med Chem Lett 26: 5956-5959 (2016)


Article DOI: 10.1016/j.bmcl.2016.10.083
BindingDB Entry DOI: 10.7270/Q2PC34CB
More data for this
Ligand-Target Pair
Sterol O-acyltransferase 1


(Rattus norvegicus)		BDBM50285852
PNG
(Acetic acid (3S,4S,6S,6aS,12R,12bS)-3-acetoxy-4-ac...)
Show SMILES CC(=O)OCC1(C)[C@H](CC[C@@]2(C)C1C[C@H](OC(C)=O)[C@@]1(C)Oc3cc(oc(=O)c3[C@H](O)C21)-c1ccc[n+](C)c1)OC(C)=O
Show InChI InChI=1S/C32H40NO10/c1-17(34)39-16-31(5)23-14-25(41-19(3)36)32(6)28(30(23,4)11-10-24(31)40-18(2)35)27(37)26-22(43-32)13-21(42-29(26)38)20-9-8-12-33(7)15-20/h8-9,12-13,15,23-25,27-28,37H,10-11,14,16H2,1-7H3/q+1/t23?,24-,25-,27-,28?,30-,31?,32+/m0/s1
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n/an/a 2.10E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against acyl-CoA:cholesterol O-acyltransferase (ACAT)

Bioorg Med Chem Lett 5: 2683-2688 (1995)


Article DOI: 10.1016/0960-894X(95)00451-X
BindingDB Entry DOI: 10.7270/Q2KK9BR5
More data for this
Ligand-Target Pair
Sterol O-acyltransferase 1


(Rattus norvegicus)		BDBM50285862
PNG
(Acetic acid (3S,4S,6S,6aS,12bS)-3-acetoxy-4-acetox...)
Show SMILES CC(=O)OCC1(C)[C@H](CC[C@@]2(C)C1C[C@H](OC(C)=O)[C@@]1(C)Oc3cc(oc(=O)c3C(=O)C21)-c1cccnc1)OC(C)=O
Show InChI InChI=1S/C31H35NO10/c1-16(33)38-15-30(5)22-13-24(40-18(3)35)31(6)27(29(22,4)10-9-23(30)39-17(2)34)26(36)25-21(42-31)12-20(41-28(25)37)19-8-7-11-32-14-19/h7-8,11-12,14,22-24,27H,9-10,13,15H2,1-6H3/t22?,23-,24-,27?,29-,30?,31+/m0/s1
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n/an/a 2.10E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against acyl-CoA:cholesterol O-acyltransferase (ACAT)

Bioorg Med Chem Lett 5: 2683-2688 (1995)


Article DOI: 10.1016/0960-894X(95)00451-X
BindingDB Entry DOI: 10.7270/Q2KK9BR5
More data for this
Ligand-Target Pair
Sterol O-acyltransferase 1


(Rattus norvegicus)		BDBM50285877
PNG
(12-butoxy-4,6a,12b-trimethyl-3,6-di(methylcarbonyl...)
Show SMILES CCCCO[C@@H]1C2[C@@]3(C)CC[C@H](OC(C)=O)C(C)(COC(C)=O)C3C[C@H](OC(C)=O)[C@@]2(C)Oc2cc(oc(=O)c12)-c1cccnc1
Show InChI InChI=1S/C35H45NO10/c1-8-9-15-41-30-29-25(16-24(45-32(29)40)23-11-10-14-36-18-23)46-35(7)28(44-22(4)39)17-26-33(5,31(30)35)13-12-27(43-21(3)38)34(26,6)19-42-20(2)37/h10-11,14,16,18,26-28,30-31H,8-9,12-13,15,17,19H2,1-7H3/t26?,27-,28-,30-,31?,33-,34?,35+/m0/s1
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n/an/a 2.40E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against acyl-CoA:cholesterol O-acyltransferase (ACAT)

Bioorg Med Chem Lett 5: 2683-2688 (1995)


Article DOI: 10.1016/0960-894X(95)00451-X
BindingDB Entry DOI: 10.7270/Q2KK9BR5
More data for this
Ligand-Target Pair
Sterol O-acyltransferase 1


(Rattus norvegicus)		BDBM50285876
PNG
(12-hydroxy-4a,6a,12b-trimethyl-2,11-dioxo-9-(3-pyr...)
Show SMILES CCCC(N)C(=O)O[C@H]1CC2[C@]3(C)COC(=O)O[C@H]3CC[C@]2(C)C2[C@@H](O)c3c(O[C@]12C)cc(oc3=O)-c1cccnc1
Show InChI InChI=1S/C31H38N2O9/c1-5-7-17(32)26(35)40-22-13-20-29(2,10-9-21-30(20,3)15-38-28(37)41-21)25-24(34)23-19(42-31(22,25)4)12-18(39-27(23)36)16-8-6-11-33-14-16/h6,8,11-12,14,17,20-22,24-25,34H,5,7,9-10,13,15,32H2,1-4H3/t17?,20?,21-,22-,24-,25?,29-,30-,31+/m0/s1
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n/an/a 2.50E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against acyl-CoA:cholesterol O-acyltransferase (ACAT)

Bioorg Med Chem Lett 5: 2683-2688 (1995)


Article DOI: 10.1016/0960-894X(95)00451-X
BindingDB Entry DOI: 10.7270/Q2KK9BR5
More data for this
Ligand-Target Pair
Nuclear factor erythroid 2-related factor 2


(Homo sapiens (Human))		BDBM50205339
PNG
(CHEMBL3939457)
Show SMILES CCOc1ccc(cc1)S(=O)(=O)Nc1ccc(NS(=O)(=O)c2ccc(OCC)cc2)c2ccccc12
Show InChI InChI=1S/C26H26N2O6S2/c1-3-33-19-9-13-21(14-10-19)35(29,30)27-25-17-18-26(24-8-6-5-7-23(24)25)28-36(31,32)22-15-11-20(12-16-22)34-4-2/h5-18,27-28H,3-4H2,1-2H3
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n/an/a 2.80E+3n/an/an/an/an/an/a



Keio University

Curated by ChEMBL


Assay Description
Inhibition of recombinant GST-His-tagged Keap1-DC domain (321 to 609 residues) (unknown origin) expressed in Escherichia coli/FAM-labeled Nrf2 (unkno...

Bioorg Med Chem Lett 26: 5956-5959 (2016)


Article DOI: 10.1016/j.bmcl.2016.10.083
BindingDB Entry DOI: 10.7270/Q2PC34CB
More data for this
Ligand-Target Pair
Sterol O-acyltransferase 1


(Rattus norvegicus)		BDBM50285870
PNG
(Acetic acid (3S,4S,6S,6aS,12R,12bS)-4-acetoxymethy...)
Show SMILES CC(=O)OCC1(C)[C@H](CC[C@@]2(C)C1C[C@H](OS(=O)(=O)c1ccccc1)[C@@]1(C)Oc3cc(oc(=O)c3[C@H](O)C21)-c1cccnc1)OC(C)=O
Show InChI InChI=1S/C35H39NO11S/c1-20(37)43-19-34(4)26-17-28(47-48(41,42)23-11-7-6-8-12-23)35(5)31(33(26,3)14-13-27(34)44-21(2)38)30(39)29-25(46-35)16-24(45-32(29)40)22-10-9-15-36-18-22/h6-12,15-16,18,26-28,30-31,39H,13-14,17,19H2,1-5H3/t26?,27-,28-,30-,31?,33-,34?,35+/m0/s1
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n/an/a 3.10E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against acyl-CoA:cholesterol O-acyltransferase (ACAT)

Bioorg Med Chem Lett 5: 2683-2688 (1995)


Article DOI: 10.1016/0960-894X(95)00451-X
BindingDB Entry DOI: 10.7270/Q2KK9BR5
More data for this
Ligand-Target Pair
Nuclear factor erythroid 2-related factor 2


(Homo sapiens (Human))		BDBM50205340
PNG
(CHEMBL3977467)
Show SMILES COc1ccc(cc1)S(=O)(=O)Nc1cc(CC(C)=O)c(NS(=O)(=O)c2ccc(OC)cc2)c2ccccc12
Show InChI InChI=1S/C27H26N2O7S2/c1-18(30)16-19-17-26(28-37(31,32)22-12-8-20(35-2)9-13-22)24-6-4-5-7-25(24)27(19)29-38(33,34)23-14-10-21(36-3)11-15-23/h4-15,17,28-29H,16H2,1-3H3
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n/an/a 3.20E+3n/an/an/an/an/an/a



Keio University

Curated by ChEMBL


Assay Description
Inhibition of recombinant GST-His-tagged Keap1-DC domain (321 to 609 residues) (unknown origin) expressed in Escherichia coli/FAM-labeled Nrf2 (unkno...

Bioorg Med Chem Lett 26: 5956-5959 (2016)


Article DOI: 10.1016/j.bmcl.2016.10.083
BindingDB Entry DOI: 10.7270/Q2PC34CB
More data for this
Ligand-Target Pair
Sterol O-acyltransferase 1


(Rattus norvegicus)		BDBM50285847
PNG
(4-butoxymethyl-12-hydroxy-4,6a,12b-trimethyl-3-met...)
Show SMILES CCCCOCC1(C)[C@H](CC[C@@]2(C)C1C[C@H](OC(C)=O)[C@@]1(C)Oc3cc(oc(=O)c3[C@H](O)C21)-c1cccnc1)OC(C)=O
Show InChI InChI=1S/C33H43NO9/c1-7-8-14-39-18-32(5)24-16-26(41-20(3)36)33(6)29(31(24,4)12-11-25(32)40-19(2)35)28(37)27-23(43-33)15-22(42-30(27)38)21-10-9-13-34-17-21/h9-10,13,15,17,24-26,28-29,37H,7-8,11-12,14,16,18H2,1-6H3/t24?,25-,26-,28-,29?,31-,32?,33+/m0/s1
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n/an/a 4.20E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against acyl-CoA:cholesterol O-acyltransferase (ACAT)

Bioorg Med Chem Lett 5: 2683-2688 (1995)


Article DOI: 10.1016/0960-894X(95)00451-X
BindingDB Entry DOI: 10.7270/Q2KK9BR5
More data for this
Ligand-Target Pair
Sterol O-acyltransferase 1


(Rattus norvegicus)		BDBM50285883
PNG
(Acetic acid (3S,4S,6S,6aS,12R,12bS)-3,6-diacetoxy-...)
Show SMILES CC(=O)OCC1(C)[C@H](CC[C@@]2(C)C1C[C@H](OC(C)=O)[C@@]1(C)Oc3cc(oc(=O)c3[C@H](OC(C)=O)C21)-c1cccnc1)OC(C)=O
Show InChI InChI=1S/C33H39NO11/c1-17(35)40-16-32(6)24-14-26(42-19(3)37)33(7)29(31(24,5)11-10-25(32)41-18(2)36)28(43-20(4)38)27-23(45-33)13-22(44-30(27)39)21-9-8-12-34-15-21/h8-9,12-13,15,24-26,28-29H,10-11,14,16H2,1-7H3/t24?,25-,26-,28-,29?,31-,32?,33+/m0/s1
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n/an/a 5.10E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against acyl-CoA:cholesterol O-acyltransferase (ACAT)

Bioorg Med Chem Lett 5: 2683-2688 (1995)


Article DOI: 10.1016/0960-894X(95)00451-X
BindingDB Entry DOI: 10.7270/Q2KK9BR5
More data for this
Ligand-Target Pair
Sterol O-acyltransferase 1


(Rattus norvegicus)		BDBM50285858
PNG
(Acetic acid (3S,4S,6S,6aS,12bS)-3-acetoxy-4-acetox...)
Show SMILES CC(=O)OCC1(C)[C@H](CC[C@@]2(C)C1C[C@H](OC(C)=O)[C@@]1(C)Oc3cc(oc(=O)c3C=C21)-c1cccnc1)OC(C)=O |t:31|
Show InChI InChI=1S/C31H35NO9/c1-17(33)37-16-30(5)24-14-27(39-19(3)35)31(6)25(29(24,4)10-9-26(30)38-18(2)34)12-21-23(41-31)13-22(40-28(21)36)20-8-7-11-32-15-20/h7-8,11-13,15,24,26-27H,9-10,14,16H2,1-6H3/t24?,26-,27-,29-,30?,31-/m0/s1
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n/an/a 5.80E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against acyl-CoA:cholesterol O-acyltransferase (ACAT)

Bioorg Med Chem Lett 5: 2683-2688 (1995)


Article DOI: 10.1016/0960-894X(95)00451-X
BindingDB Entry DOI: 10.7270/Q2KK9BR5
More data for this
Ligand-Target Pair
Sterol O-acyltransferase 1


(Rattus norvegicus)		BDBM50285885
PNG
(3-[12-hydroxy-4,6a,12b-trimethyl-3,6-di(methylcarb...)
Show SMILES CC(=O)OCC1(C)[C@H](CC[C@@]2(C)C1C[C@H](OC(C)=O)[C@@]1(C)Oc3cc(oc(=O)c3[C@H](O)C21)-c1ccc[n+]([O-])c1)OC(C)=O
Show InChI InChI=1S/C31H37NO11/c1-16(33)39-15-30(5)22-13-24(41-18(3)35)31(6)27(29(22,4)10-9-23(30)40-17(2)34)26(36)25-21(43-31)12-20(42-28(25)37)19-8-7-11-32(38)14-19/h7-8,11-12,14,22-24,26-27,36H,9-10,13,15H2,1-6H3/t22?,23-,24-,26-,27?,29-,30?,31+/m0/s1
PDB

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UniProtKB/SwissProt

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PC cid
PC sid
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Article
n/an/a 5.80E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against acyl-CoA:cholesterol O-acyltransferase (ACAT)

Bioorg Med Chem Lett 5: 2683-2688 (1995)


Article DOI: 10.1016/0960-894X(95)00451-X
BindingDB Entry DOI: 10.7270/Q2KK9BR5
More data for this
Ligand-Target Pair
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