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Compile Data Set for Download or QSAR

Found 848 hits with Last Name = 'mckeever' and Initial = 'bm'   
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
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50012229
PNG
(5-Thiomorpholin-4-ylmethyl-thieno[2,3-b]thiophene-...)
Show SMILES NS(=O)(=O)c1cc2cc(CN3CCSCC3)sc2s1
Show InChI InChI=1S/C11H14N2O2S4/c12-19(14,15)10-6-8-5-9(17-11(8)18-10)7-13-1-3-16-4-2-13/h5-6H,1-4,7H2,(H2,12,14,15)
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0.440n/an/an/an/an/an/an/an/a



Merck Sharp and Dohme Research Laboratories

Curated by ChEMBL


Assay Description
In vitro binding affinity against human carbonic anhydrase II


J Med Chem 34: 1805-18 (1991)

Checked by Author
BindingDB Entry DOI: 10.7270/Q25D8SFP
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50012211
PNG
(5-{[Bis-(2-methoxy-ethyl)-amino]-methyl}-thieno[3,...)
Show SMILES COCCN(CCOC)Cc1cc2sc(cc2s1)S(N)(=O)=O
Show InChI InChI=1S/C13H20N2O4S3/c1-18-5-3-15(4-6-19-2)9-10-7-11-12(20-10)8-13(21-11)22(14,16)17/h7-8H,3-6,9H2,1-2H3,(H2,14,16,17)
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0.950n/an/an/an/an/an/an/an/a



Merck Sharp and Dohme Research Laboratories

Curated by ChEMBL


Assay Description
In vitro binding affinity against human carbonic anhydrase II


J Med Chem 34: 1805-18 (1991)

Checked by Author
BindingDB Entry DOI: 10.7270/Q25D8SFP
More data for this
Ligand-Target Pair
Liver X receptor (LXR alpha AND LXR beta)


(Homo sapiens (Human))
BDBM50177012
PNG
(CHEMBL3814153 | US10144715, Compound 7-32)
Show SMILES CC(C)[C@@H]1CN(CCN1c1nccc(n1)C(F)(F)F)c1ccc(F)c(c1)S(C)(=O)=O |r|
Show InChI InChI=1/C19H22F4N4O2S/c1-12(2)15-11-26(13-4-5-14(20)16(10-13)30(3,28)29)8-9-27(15)18-24-7-6-17(25-18)19(21,22)23/h4-7,10,12,15H,8-9,11H2,1-3H3/t15-/s2
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1n/an/an/an/an/an/an/an/a



Vitae Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]TO901317 from LXRbeta ligand binding domain (unknown origin) after 30 mins by liquid scintillation counting


J Med Chem 59: 3264-71 (2016)


BindingDB Entry DOI: 10.7270/Q2XP76V7
More data for this
Ligand-Target Pair
Liver X receptor (LXR alpha AND LXR beta)


(Homo sapiens (Human))
BDBM50177016
PNG
(CHEMBL3814501)
Show SMILES CC(C)[C@@H]1CN(CCN1c1ncc(Cl)c(n1)C(F)(F)F)c1ccc(F)c(c1)S(C)(=O)=O |r|
Show InChI InChI=1/C19H21ClF4N4O2S/c1-11(2)15-10-27(12-4-5-14(21)16(8-12)31(3,29)30)6-7-28(15)18-25-9-13(20)17(26-18)19(22,23)24/h4-5,8-9,11,15H,6-7,10H2,1-3H3/t15-/s2
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1n/an/an/an/an/an/an/an/a



Vitae Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]TO901317 from LXRbeta ligand binding domain (unknown origin) after 30 mins by liquid scintillation counting


J Med Chem 59: 3264-71 (2016)


BindingDB Entry DOI: 10.7270/Q2XP76V7
More data for this
Ligand-Target Pair
Liver X receptor (LXR alpha AND LXR beta)


(Homo sapiens (Human))
BDBM50192752
PNG
(CHEMBL3905741)
Show SMILES COc1ncnc(N2Cc3cn(nc3[C@H]2C(C)C)-c2cccc(c2)S(C)(=O)=O)c1F |r|
Show InChI InChI=1/C20H22FN5O3S/c1-12(2)18-17-13(9-25(18)19-16(21)20(29-3)23-11-22-19)10-26(24-17)14-6-5-7-15(8-14)30(4,27)28/h5-8,10-12,18H,9H2,1-4H3/t18-/s2
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1n/an/an/an/an/an/an/an/a



Vitae Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of radiolabeled T0901317 from LXRbeta LBD (unknown origin)


Bioorg Med Chem Lett 26: 5044-5050 (2016)


BindingDB Entry DOI: 10.7270/Q28P62GC
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50012209
PNG
(5-{[Bis-(2-methoxy-ethyl)-amino]-methyl}-thieno[2,...)
Show SMILES COCCN(CCOC)Cc1cc2cc(sc2s1)S(N)(=O)=O
Show InChI InChI=1S/C13H20N2O4S3/c1-18-5-3-15(4-6-19-2)9-11-7-10-8-12(22(14,16)17)21-13(10)20-11/h7-8H,3-6,9H2,1-2H3,(H2,14,16,17)
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1n/an/an/an/an/an/an/an/a



Merck Sharp and Dohme Research Laboratories

Curated by ChEMBL


Assay Description
In vitro binding affinity against human carbonic anhydrase II


J Med Chem 34: 1805-18 (1991)

Checked by Author
BindingDB Entry DOI: 10.7270/Q25D8SFP
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50012231
PNG
(5-Morpholin-4-ylmethyl-thieno[2,3-b]thiophene-2-su...)
Show SMILES NS(=O)(=O)c1cc2cc(CN3CCOCC3)sc2s1
Show InChI InChI=1S/C11H14N2O3S3/c12-19(14,15)10-6-8-5-9(17-11(8)18-10)7-13-1-3-16-4-2-13/h5-6H,1-4,7H2,(H2,12,14,15)
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1n/an/an/an/an/an/an/an/a



Merck Sharp and Dohme Research Laboratories

Curated by ChEMBL


Assay Description
In vitro binding affinity against human carbonic anhydrase II


J Med Chem 34: 1805-18 (1991)

Checked by Author
BindingDB Entry DOI: 10.7270/Q25D8SFP
More data for this
Ligand-Target Pair
Liver X receptor (LXR alpha AND LXR beta)


(Homo sapiens (Human))
BDBM50177010
PNG
(CHEMBL3814006)
Show SMILES CS(=O)(=O)c1cc(ccc1CO)-c1ccc(CN(Cc2ccccc2)S(=O)(=O)c2ccccc2C(F)(F)F)s1
Show InChI InChI=1S/C27H24F3NO5S3/c1-38(33,34)26-15-20(11-12-21(26)18-32)24-14-13-22(37-24)17-31(16-19-7-3-2-4-8-19)39(35,36)25-10-6-5-9-23(25)27(28,29)30/h2-15,32H,16-18H2,1H3
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1.30n/an/an/an/an/an/an/an/a



Vitae Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]TO901317 from LXRbeta ligand binding domain (unknown origin) after 30 mins by liquid scintillation counting


J Med Chem 59: 3264-71 (2016)


BindingDB Entry DOI: 10.7270/Q2XP76V7
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50012227
PNG
(5-{[Bis-(1-methyl-2-oxo-ethyl)-amino]-methyl}-thie...)
Show SMILES CC(C=O)N(Cc1cc2cc(sc2s1)S(N)(=O)=O)C(C)C=O
Show InChI InChI=1S/C13H16N2O4S3/c1-8(6-16)15(9(2)7-17)5-11-3-10-4-12(22(14,18)19)21-13(10)20-11/h3-4,6-9H,5H2,1-2H3,(H2,14,18,19)
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1.49n/an/an/an/an/an/an/an/a



Merck Sharp and Dohme Research Laboratories

Curated by ChEMBL


Assay Description
The compound was tested for in vitro binding affinity against human Carbonic anhydrase II


J Med Chem 34: 1805-18 (1991)

Checked by Author
BindingDB Entry DOI: 10.7270/Q25D8SFP
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50012208
PNG
(5-{1-[[2-(2-Methoxy-ethoxy)-ethyl]-(2-methoxy-ethy...)
Show SMILES COCCOCCN(CCOC)C(C)c1cc2cc(sc2s1)S(N)(=O)=O
Show InChI InChI=1S/C16H26N2O5S3/c1-12(18(4-6-21-2)5-7-23-9-8-22-3)14-10-13-11-15(26(17,19)20)25-16(13)24-14/h10-12H,4-9H2,1-3H3,(H2,17,19,20)
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2n/an/an/an/an/an/an/an/a



Merck Sharp and Dohme Research Laboratories

Curated by ChEMBL


Assay Description
In vitro binding affinity against human carbonic anhydrase II


J Med Chem 34: 1805-18 (1991)

Checked by Author
BindingDB Entry DOI: 10.7270/Q25D8SFP
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50012232
PNG
(5-[(2-Methylsulfanyl-ethylamino)-methyl]-thieno[2,...)
Show SMILES CSCCNCc1cc2cc(sc2s1)S(N)(=O)=O
Show InChI InChI=1S/C10H14N2O2S4/c1-15-3-2-12-6-8-4-7-5-9(18(11,13)14)17-10(7)16-8/h4-5,12H,2-3,6H2,1H3,(H2,11,13,14)
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2n/an/an/an/an/an/an/an/a



Merck Sharp and Dohme Research Laboratories

Curated by ChEMBL


Assay Description
In vitro binding affinity against human carbonic anhydrase II


J Med Chem 34: 1805-18 (1991)

Checked by Author
BindingDB Entry DOI: 10.7270/Q25D8SFP
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50012207
PNG
(5-{[[2-(2-Methoxy-ethoxy)-ethyl]-(2-methoxy-ethyl)...)
Show SMILES COCCOCCN(CCOC)Cc1cc2cc(sc2s1)S(N)(=O)=O
Show InChI InChI=1S/C15H24N2O5S3/c1-20-5-3-17(4-6-22-8-7-21-2)11-13-9-12-10-14(25(16,18)19)24-15(12)23-13/h9-10H,3-8,11H2,1-2H3,(H2,16,18,19)
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2n/an/an/an/an/an/an/an/a



Merck Sharp and Dohme Research Laboratories

Curated by ChEMBL


Assay Description
In vitro binding affinity against human carbonic anhydrase II


J Med Chem 34: 1805-18 (1991)

Checked by Author
BindingDB Entry DOI: 10.7270/Q25D8SFP
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50012217
PNG
(5-Sulfamoyl-thieno[2,3-b]thiophene-2-carboxylic ac...)
Show SMILES CS(=O)CCNC(=O)c1cc2cc(sc2s1)S(N)(=O)=O
Show InChI InChI=1S/C10H12N2O4S4/c1-19(14)3-2-12-9(13)7-4-6-5-8(20(11,15)16)18-10(6)17-7/h4-5H,2-3H2,1H3,(H,12,13)(H2,11,15,16)
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2n/an/an/an/an/an/an/an/a



Merck Sharp and Dohme Research Laboratories

Curated by ChEMBL


Assay Description
In vitro binding affinity against human carbonic anhydrase II


J Med Chem 34: 1805-18 (1991)

Checked by Author
BindingDB Entry DOI: 10.7270/Q25D8SFP
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50012225
PNG
(5-[(2-Fluoro-ethylamino)-methyl]-thieno[2,3-b]thio...)
Show SMILES NS(=O)(=O)c1cc2cc(CNCCF)sc2s1
Show InChI InChI=1S/C9H11FN2O2S3/c10-1-2-12-5-7-3-6-4-8(17(11,13)14)16-9(6)15-7/h3-4,12H,1-2,5H2,(H2,11,13,14)
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2n/an/an/an/an/an/an/an/a



Merck Sharp and Dohme Research Laboratories

Curated by ChEMBL


Assay Description
In vitro binding affinity against human carbonic anhydrase II


J Med Chem 34: 1805-18 (1991)

Checked by Author
BindingDB Entry DOI: 10.7270/Q25D8SFP
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50012236
PNG
(5-({Bis-[2-(2-methoxy-ethoxy)-ethyl]-amino}-methyl...)
Show SMILES COCCOCCN(CCOCCOC)Cc1cc2cc(sc2s1)S(N)(=O)=O
Show InChI InChI=1S/C17H28N2O6S3/c1-22-7-9-24-5-3-19(4-6-25-10-8-23-2)13-15-11-14-12-16(28(18,20)21)27-17(14)26-15/h11-12H,3-10,13H2,1-2H3,(H2,18,20,21)
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2.77n/an/an/an/an/an/an/an/a



Merck Sharp and Dohme Research Laboratories

Curated by ChEMBL


Assay Description
The compound was tested for in vitro binding affinity against human Carbonic anhydrase II


J Med Chem 34: 1805-18 (1991)

Checked by Author
BindingDB Entry DOI: 10.7270/Q25D8SFP
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50012221
PNG
(5-{1-[2-(2-Methoxy-ethoxy)-ethylamino]-ethyl}-thie...)
Show SMILES COCCOCCNC(C)c1cc2cc(sc2s1)S(N)(=O)=O
Show InChI InChI=1S/C13H20N2O4S3/c1-9(15-3-4-19-6-5-18-2)11-7-10-8-12(22(14,16)17)21-13(10)20-11/h7-9,15H,3-6H2,1-2H3,(H2,14,16,17)
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3n/an/an/an/an/an/an/an/a



Merck Sharp and Dohme Research Laboratories

Curated by ChEMBL


Assay Description
In vitro binding affinity against human carbonic anhydrase II


J Med Chem 34: 1805-18 (1991)

Checked by Author
BindingDB Entry DOI: 10.7270/Q25D8SFP
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50012219
PNG
(5-[(2-Methoxy-ethylamino)-methyl]-thieno[3,2-b]thi...)
Show SMILES COCCNCc1cc2sc(cc2s1)S(N)(=O)=O
Show InChI InChI=1S/C10H14N2O3S3/c1-15-3-2-12-6-7-4-8-9(16-7)5-10(17-8)18(11,13)14/h4-5,12H,2-3,6H2,1H3,(H2,11,13,14)
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3n/an/an/an/an/an/an/an/a



Merck Sharp and Dohme Research Laboratories

Curated by ChEMBL


Assay Description
In vitro binding affinity against human carbonic anhydrase II


J Med Chem 34: 1805-18 (1991)

Checked by Author
BindingDB Entry DOI: 10.7270/Q25D8SFP
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50012220
PNG
(5-(Isobutylamino-methyl)-thieno[3,2-b]thiophene-2-...)
Show SMILES CC(C)CNCc1cc2sc(cc2s1)S(N)(=O)=O
Show InChI InChI=1S/C11H16N2O2S3/c1-7(2)5-13-6-8-3-9-10(16-8)4-11(17-9)18(12,14)15/h3-4,7,13H,5-6H2,1-2H3,(H2,12,14,15)
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3n/an/an/an/an/an/an/an/a



Merck Sharp and Dohme Research Laboratories

Curated by ChEMBL


Assay Description
In vitro binding affinity against human carbonic anhydrase II


J Med Chem 34: 1805-18 (1991)

Checked by Author
BindingDB Entry DOI: 10.7270/Q25D8SFP
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50012215
PNG
(5-{[Bis-(2-hydroxy-ethyl)-amino]-methyl}-thieno[2,...)
Show SMILES NS(=O)(=O)c1cc2cc(CN(CCO)CCO)sc2s1
Show InChI InChI=1S/C11H16N2O4S3/c12-20(16,17)10-6-8-5-9(18-11(8)19-10)7-13(1-3-14)2-4-15/h5-6,14-15H,1-4,7H2,(H2,12,16,17)
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3n/an/an/an/an/an/an/an/a



Merck Sharp and Dohme Research Laboratories

Curated by ChEMBL


Assay Description
In vitro binding affinity against human carbonic anhydrase II


J Med Chem 34: 1805-18 (1991)

Checked by Author
BindingDB Entry DOI: 10.7270/Q25D8SFP
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50012210
PNG
(5-Sulfamoyl-thieno[2,3-b]thiophene-2-carboxylic ac...)
Show SMILES NS(=O)(=O)c1cc2cc(sc2s1)C(=O)NCC(O)CO
Show InChI InChI=1S/C10H12N2O5S3/c11-20(16,17)8-2-5-1-7(18-10(5)19-8)9(15)12-3-6(14)4-13/h1-2,6,13-14H,3-4H2,(H,12,15)(H2,11,16,17)
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3n/an/an/an/an/an/an/an/a



Merck Sharp and Dohme Research Laboratories

Curated by ChEMBL


Assay Description
In vitro binding affinity against human carbonic anhydrase II


J Med Chem 34: 1805-18 (1991)

Checked by Author
BindingDB Entry DOI: 10.7270/Q25D8SFP
More data for this
Ligand-Target Pair
Liver X receptor (LXR alpha AND LXR beta)


(Homo sapiens (Human))
BDBM50177015
PNG
(CHEMBL3814206 | US10144715, Compound 19-1)
Show SMILES CC(C)[C@@H]1CN(CCN1c1ncc(CO)c(n1)C(F)(F)F)c1ccc(CO)c(c1)S(C)(=O)=O |r|
Show InChI InChI=1/C21H27F3N4O4S/c1-13(2)17-10-27(16-5-4-14(11-29)18(8-16)33(3,31)32)6-7-28(17)20-25-9-15(12-30)19(26-20)21(22,23)24/h4-5,8-9,13,17,29-30H,6-7,10-12H2,1-3H3/t17-/s2
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3n/an/an/an/an/an/an/an/a



Vitae Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]TO901317 from LXRbeta ligand binding domain (unknown origin) after 30 mins by liquid scintillation counting


J Med Chem 59: 3264-71 (2016)


BindingDB Entry DOI: 10.7270/Q2XP76V7
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Liver X receptor (LXR alpha AND LXR beta)


(Homo sapiens (Human))
BDBM50177016
PNG
(CHEMBL3814501)
Show SMILES CC(C)[C@@H]1CN(CCN1c1ncc(Cl)c(n1)C(F)(F)F)c1ccc(F)c(c1)S(C)(=O)=O |r|
Show InChI InChI=1/C19H21ClF4N4O2S/c1-11(2)15-10-27(12-4-5-14(21)16(8-12)31(3,29)30)6-7-28(15)18-25-9-13(20)17(26-18)19(22,23)24/h4-5,8-9,11,15H,6-7,10H2,1-3H3/t15-/s2
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3n/an/an/an/an/an/an/an/a



Vitae Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]TO901317 from LXRalpha ligand binding domain (unknown origin) after 30 mins by liquid scintillation counting


J Med Chem 59: 3264-71 (2016)


BindingDB Entry DOI: 10.7270/Q2XP76V7
More data for this
Ligand-Target Pair
Liver X receptor (LXR alpha AND LXR beta)


(Homo sapiens (Human))
BDBM50177015
PNG
(CHEMBL3814206 | US10144715, Compound 19-1)
Show SMILES CC(C)[C@@H]1CN(CCN1c1ncc(CO)c(n1)C(F)(F)F)c1ccc(CO)c(c1)S(C)(=O)=O |r|
Show InChI InChI=1/C21H27F3N4O4S/c1-13(2)17-10-27(16-5-4-14(11-29)18(8-16)33(3,31)32)6-7-28(17)20-25-9-15(12-30)19(26-20)21(22,23)24/h4-5,8-9,13,17,29-30H,6-7,10-12H2,1-3H3/t17-/s2
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3n/an/an/an/an/an/an/an/a



Vitae Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of radiolabeled T0901317 from LXRbeta LBD (unknown origin)


Bioorg Med Chem Lett 26: 5044-5050 (2016)


BindingDB Entry DOI: 10.7270/Q28P62GC
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Liver X receptor (LXR alpha AND LXR beta)


(Homo sapiens (Human))
BDBM50192753
PNG
(CHEMBL3985591)
Show SMILES CC(C)[C@H]1N(Cc2cn(nc12)-c1cccc(c1)S(C)(=O)=O)c1cc(nc(C)n1)C(F)(F)F |r|
Show InChI InChI=1/C21H22F3N5O2S/c1-12(2)20-19-14(10-28(20)18-9-17(21(22,23)24)25-13(3)26-18)11-29(27-19)15-6-5-7-16(8-15)32(4,30)31/h5-9,11-12,20H,10H2,1-4H3/t20-/s2
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3n/an/an/an/an/an/an/an/a



Vitae Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of radiolabeled T0901317 from LXRbeta LBD (unknown origin)


Bioorg Med Chem Lett 26: 5044-5050 (2016)


BindingDB Entry DOI: 10.7270/Q28P62GC
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50012226
PNG
(5-(1-Oxo-1lambda*4*-thiomorpholin-4-ylmethyl)-thie...)
Show SMILES NS(=O)(=O)c1cc2cc(CN3CCS(=O)CC3)sc2s1
Show InChI InChI=1S/C11H14N2O3S4/c12-20(15,16)10-6-8-5-9(17-11(8)18-10)7-13-1-3-19(14)4-2-13/h5-6H,1-4,7H2,(H2,12,15,16)
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3n/an/an/an/an/an/an/an/a



Merck Sharp and Dohme Research Laboratories

Curated by ChEMBL


Assay Description
In vitro binding affinity against human carbonic anhydrase II


J Med Chem 34: 1805-18 (1991)

Checked by Author
BindingDB Entry DOI: 10.7270/Q25D8SFP
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50012213
PNG
(5-[(2-Methoxy-ethylamino)-methyl]-thieno[2,3-b]thi...)
Show SMILES COCCNCc1cc2cc(sc2s1)S(N)(=O)=O
Show InChI InChI=1S/C10H14N2O3S3/c1-15-3-2-12-6-8-4-7-5-9(18(11,13)14)17-10(7)16-8/h4-5,12H,2-3,6H2,1H3,(H2,11,13,14)
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4n/an/an/an/an/an/an/an/a



Merck Sharp and Dohme Research Laboratories

Curated by ChEMBL


Assay Description
In vitro binding affinity against human carbonic anhydrase II


J Med Chem 34: 1805-18 (1991)

Checked by Author
BindingDB Entry DOI: 10.7270/Q25D8SFP
More data for this
Ligand-Target Pair
Liver X receptor (LXR alpha AND LXR beta)


(Homo sapiens (Human))
BDBM50192757
PNG
(CHEMBL3914727)
Show SMILES COc1cc(nc(C)n1)N1Cc2cn(nc2[C@H]1C(C)C)-c1cccc(c1)S(C)(=O)=O |r|
Show InChI InChI=1/C21H25N5O3S/c1-13(2)21-20-15(11-25(21)18-10-19(29-4)23-14(3)22-18)12-26(24-20)16-7-6-8-17(9-16)30(5,27)28/h6-10,12-13,21H,11H2,1-5H3/t21-/s2
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4n/an/an/an/an/an/an/an/a



Vitae Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of radiolabeled T0901317 from LXRbeta LBD (unknown origin)


Bioorg Med Chem Lett 26: 5044-5050 (2016)


BindingDB Entry DOI: 10.7270/Q28P62GC
More data for this
Ligand-Target Pair
Liver X receptor (LXR alpha AND LXR beta)


(Homo sapiens (Human))
BDBM50177011
PNG
(CHEMBL3815014 | US10144715, Compound 7-13)
Show SMILES CC(C)[C@@H]1CN(CCN1c1nccc(n1)C(F)(F)F)c1cccc(c1)S(C)(=O)=O |r|
Show InChI InChI=1/C19H23F3N4O2S/c1-13(2)16-12-25(14-5-4-6-15(11-14)29(3,27)28)9-10-26(16)18-23-8-7-17(24-18)19(20,21)22/h4-8,11,13,16H,9-10,12H2,1-3H3/t16-/s2
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4n/an/an/an/an/an/an/an/a



Vitae Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]TO901317 from LXRbeta ligand binding domain (unknown origin) after 30 mins by liquid scintillation counting


J Med Chem 59: 3264-71 (2016)


BindingDB Entry DOI: 10.7270/Q2XP76V7
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50012233
PNG
(5-Sulfamoyl-thieno[2,3-b]thiophene-2-carboxylic ac...)
Show SMILES NS(=O)(=O)c1cc2cc(sc2s1)C(=O)NCCN1CCSCC1
Show InChI InChI=1S/C13H17N3O3S4/c14-23(18,19)11-8-9-7-10(21-13(9)22-11)12(17)15-1-2-16-3-5-20-6-4-16/h7-8H,1-6H2,(H,15,17)(H2,14,18,19)
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4n/an/an/an/an/an/an/an/a



Merck Sharp and Dohme Research Laboratories

Curated by ChEMBL


Assay Description
In vitro binding affinity against human carbonic anhydrase II


J Med Chem 34: 1805-18 (1991)

Checked by Author
BindingDB Entry DOI: 10.7270/Q25D8SFP
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50012218
PNG
(5-(Isobutylamino-methyl)-thieno[2,3-b]thiophene-2-...)
Show SMILES CC(C)CNCc1cc2cc(sc2s1)S(N)(=O)=O
Show InChI InChI=1S/C11H16N2O2S3/c1-7(2)5-13-6-9-3-8-4-10(18(12,14)15)17-11(8)16-9/h3-4,7,13H,5-6H2,1-2H3,(H2,12,14,15)
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4n/an/an/an/an/an/an/an/a



Merck Sharp and Dohme Research Laboratories

Curated by ChEMBL


Assay Description
In vitro binding affinity against human carbonic anhydrase II


J Med Chem 34: 1805-18 (1991)

Checked by Author
BindingDB Entry DOI: 10.7270/Q25D8SFP
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50012224
PNG
(5-[(2-Methanesulfonyl-ethylamino)-methyl]-thieno[2...)
Show SMILES CS(=O)(=O)CCNCc1cc2cc(sc2s1)S(N)(=O)=O
Show InChI InChI=1S/C10H14N2O4S4/c1-19(13,14)3-2-12-6-8-4-7-5-9(20(11,15)16)18-10(7)17-8/h4-5,12H,2-3,6H2,1H3,(H2,11,15,16)
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4.80n/an/an/an/an/an/an/an/a



Merck Sharp and Dohme Research Laboratories

Curated by ChEMBL


Assay Description
The compound was tested for in vitro binding affinity against human Carbonic anhydrase II


J Med Chem 34: 1805-18 (1991)

Checked by Author
BindingDB Entry DOI: 10.7270/Q25D8SFP
More data for this
Ligand-Target Pair
Liver X receptor (LXR alpha AND LXR beta)


(Homo sapiens (Human))
BDBM50192750
PNG
(CHEMBL3940521)
Show SMILES COc1cc(ccn1)N1Cc2cn(nc2[C@H]1C(C)(C)C)-c1cccc(c1)S(C)(=O)=O |r|
Show InChI InChI=1/C22H26N4O3S/c1-22(2,3)21-20-15(13-25(21)16-9-10-23-19(12-16)29-4)14-26(24-20)17-7-6-8-18(11-17)30(5,27)28/h6-12,14,21H,13H2,1-5H3/t21-/s2
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5n/an/an/an/an/an/an/an/a



Vitae Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of radiolabeled T0901317 from LXRbeta LBD (unknown origin)


Bioorg Med Chem Lett 26: 5044-5050 (2016)


BindingDB Entry DOI: 10.7270/Q28P62GC
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50012235
PNG
(5-[(2-Methanesulfinyl-ethylamino)-methyl]-thieno[2...)
Show SMILES CS(=O)CCNCc1cc2cc(sc2s1)S(N)(=O)=O
Show InChI InChI=1S/C10H14N2O3S4/c1-18(13)3-2-12-6-8-4-7-5-9(19(11,14)15)17-10(7)16-8/h4-5,12H,2-3,6H2,1H3,(H2,11,14,15)
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6n/an/an/an/an/an/an/an/a



Merck Sharp and Dohme Research Laboratories

Curated by ChEMBL


Assay Description
In vitro binding affinity against human carbonic anhydrase II


J Med Chem 34: 1805-18 (1991)

Checked by Author
BindingDB Entry DOI: 10.7270/Q25D8SFP
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50012234
PNG
(5-Sulfamoyl-thieno[2,3-b]thiophene-2-carboxylic ac...)
Show SMILES NS(=O)(=O)c1cc2cc(sc2s1)C(=O)NCCN1CCOCC1
Show InChI InChI=1S/C13H17N3O4S3/c14-23(18,19)11-8-9-7-10(21-13(9)22-11)12(17)15-1-2-16-3-5-20-6-4-16/h7-8H,1-6H2,(H,15,17)(H2,14,18,19)
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6n/an/an/an/an/an/an/an/a



Merck Sharp and Dohme Research Laboratories

Curated by ChEMBL


Assay Description
In vitro binding affinity against human carbonic anhydrase II


J Med Chem 34: 1805-18 (1991)

Checked by Author
BindingDB Entry DOI: 10.7270/Q25D8SFP
More data for this
Ligand-Target Pair
Liver X receptor (LXR alpha AND LXR beta)


(Homo sapiens (Human))
BDBM50192756
PNG
(CHEMBL3932169)
Show SMILES CC(C)[C@H]1N(Cc2cn(nc12)-c1cccc(c1)S(C)(=O)=O)c1ncc(CO)c(n1)C(F)(F)F |r|
Show InChI InChI=1/C21H22F3N5O3S/c1-12(2)18-17-14(10-29(27-17)15-5-4-6-16(7-15)33(3,31)32)9-28(18)20-25-8-13(11-30)19(26-20)21(22,23)24/h4-8,10,12,18,30H,9,11H2,1-3H3/t18-/s2
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6n/an/an/an/an/an/an/an/a



Vitae Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of radiolabeled T0901317 from LXRbeta LBD (unknown origin)


Bioorg Med Chem Lett 26: 5044-5050 (2016)


BindingDB Entry DOI: 10.7270/Q28P62GC
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Liver X receptor (LXR alpha AND LXR beta)


(Homo sapiens (Human))
BDBM50192758
PNG
(CHEMBL3976470)
Show SMILES COc1cc(cc(C)n1)N1Cc2cn(nc2[C@H]1C(C)C)-c1cccc(c1)S(C)(=O)=O |r|
Show InChI InChI=1/C22H26N4O3S/c1-14(2)22-21-16(12-25(22)18-9-15(3)23-20(11-18)29-4)13-26(24-21)17-7-6-8-19(10-17)30(5,27)28/h6-11,13-14,22H,12H2,1-5H3/t22-/s2
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6n/an/an/an/an/an/an/an/a



Vitae Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of radiolabeled T0901317 from LXRbeta LBD (unknown origin)


Bioorg Med Chem Lett 26: 5044-5050 (2016)


BindingDB Entry DOI: 10.7270/Q28P62GC
More data for this
Ligand-Target Pair
Liver X receptor (LXR alpha AND LXR beta)


(Homo sapiens (Human))
BDBM50192761
PNG
(CHEMBL3978980)
Show SMILES CC(C)[C@H]1N(Cc2cn(nc12)-c1ccc(CO)c(c1)S(C)(=O)=O)c1ncc(CO)c(n1)C(F)(F)F |r|
Show InChI InChI=1/C22H24F3N5O4S/c1-12(2)19-18-15(8-29(19)21-26-7-14(11-32)20(27-21)22(23,24)25)9-30(28-18)16-5-4-13(10-31)17(6-16)35(3,33)34/h4-7,9,12,19,31-32H,8,10-11H2,1-3H3/t19-/s2
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6n/an/an/an/an/an/an/an/a



Vitae Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of radiolabeled T0901317 from LXRbeta LBD (unknown origin)


Bioorg Med Chem Lett 26: 5044-5050 (2016)


BindingDB Entry DOI: 10.7270/Q28P62GC
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50012223
PNG
(5-{2-(4-Fluoro-phenyl)-1-[[2-(2-methoxy-ethoxy)-et...)
Show SMILES COCCOCCN(CCOC)C(Cc1ccc(F)cc1)c1cc2cc(sc2s1)S(N)(=O)=O
Show InChI InChI=1S/C22H29FN2O5S3/c1-28-9-7-25(8-10-30-12-11-29-2)19(13-16-3-5-18(23)6-4-16)20-14-17-15-21(33(24,26)27)32-22(17)31-20/h3-6,14-15,19H,7-13H2,1-2H3,(H2,24,26,27)
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7n/an/an/an/an/an/an/an/a



Merck Sharp and Dohme Research Laboratories

Curated by ChEMBL


Assay Description
In vitro binding affinity against human carbonic anhydrase II


J Med Chem 34: 1805-18 (1991)

Checked by Author
BindingDB Entry DOI: 10.7270/Q25D8SFP
More data for this
Ligand-Target Pair
Liver X receptor (LXR alpha AND LXR beta)


(Homo sapiens (Human))
BDBM50192762
PNG
(CHEMBL3959681)
Show SMILES CC(C)[C@H]1N(Cc2cn(nc12)-c1cccc(c1)S(C)(=O)=O)c1nccc(n1)C(F)(F)F |r|
Show InChI InChI=1/C20H20F3N5O2S/c1-12(2)18-17-13(10-27(18)19-24-8-7-16(25-19)20(21,22)23)11-28(26-17)14-5-4-6-15(9-14)31(3,29)30/h4-9,11-12,18H,10H2,1-3H3/t18-/s2
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7n/an/an/an/an/an/an/an/a



Vitae Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of radiolabeled T0901317 from LXRbeta LBD (unknown origin)


Bioorg Med Chem Lett 26: 5044-5050 (2016)


BindingDB Entry DOI: 10.7270/Q28P62GC
More data for this
Ligand-Target Pair
Liver X receptor (LXR alpha AND LXR beta)


(Homo sapiens (Human))
BDBM50192752
PNG
(CHEMBL3905741)
Show SMILES COc1ncnc(N2Cc3cn(nc3[C@H]2C(C)C)-c2cccc(c2)S(C)(=O)=O)c1F |r|
Show InChI InChI=1/C20H22FN5O3S/c1-12(2)18-17-13(9-25(18)19-16(21)20(29-3)23-11-22-19)10-26(24-17)14-6-5-7-15(8-14)30(4,27)28/h5-8,10-12,18H,9H2,1-4H3/t18-/s2
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7n/an/an/an/an/an/an/an/a



Vitae Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of radiolabeled T0901317 from LXRalpha LBD (unknown origin)


Bioorg Med Chem Lett 26: 5044-5050 (2016)


BindingDB Entry DOI: 10.7270/Q28P62GC
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50012230
PNG
(5-[(Cyclopropylmethyl-amino)-methyl]-thieno[2,3-b]...)
Show SMILES NS(=O)(=O)c1cc2cc(CNCC3CC3)sc2s1
Show InChI InChI=1S/C11H14N2O2S3/c12-18(14,15)10-4-8-3-9(16-11(8)17-10)6-13-5-7-1-2-7/h3-4,7,13H,1-2,5-6H2,(H2,12,14,15)
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7n/an/an/an/an/an/an/an/a



Merck Sharp and Dohme Research Laboratories

Curated by ChEMBL


Assay Description
In vitro binding affinity against human carbonic anhydrase II


J Med Chem 34: 1805-18 (1991)

Checked by Author
BindingDB Entry DOI: 10.7270/Q25D8SFP
More data for this
Ligand-Target Pair
Liver X receptor (LXR alpha AND LXR beta)


(Homo sapiens (Human))
BDBM50192759
PNG
(CHEMBL3960195)
Show SMILES CC(C)[C@H]1N(Cc2cn(nc12)-c1cccc(c1)S(C)(=O)=O)c1cc(ncn1)C(F)(F)F |r|
Show InChI InChI=1/C20H20F3N5O2S/c1-12(2)19-18-13(9-27(19)17-8-16(20(21,22)23)24-11-25-17)10-28(26-18)14-5-4-6-15(7-14)31(3,29)30/h4-8,10-12,19H,9H2,1-3H3/t19-/s2
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7n/an/an/an/an/an/an/an/a



Vitae Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of radiolabeled T0901317 from LXRbeta LBD (unknown origin)


Bioorg Med Chem Lett 26: 5044-5050 (2016)


BindingDB Entry DOI: 10.7270/Q28P62GC
More data for this
Ligand-Target Pair
Liver X receptor (LXR alpha AND LXR beta)


(Homo sapiens (Human))
BDBM50177018
PNG
(CHEMBL3814478 | US10144715, Compound 14-1)
Show SMILES CC(C)[C@@H]1CN(CCN1c1ncc(c(n1)C(F)(F)F)C(C)(C)O)c1ccc(F)c(c1)S(C)(=O)=O |r|
Show InChI InChI=1/C22H28F4N4O3S/c1-13(2)17-12-29(14-6-7-16(23)18(10-14)34(5,32)33)8-9-30(17)20-27-11-15(21(3,4)31)19(28-20)22(24,25)26/h6-7,10-11,13,17,31H,8-9,12H2,1-5H3/t17-/s2
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8n/an/an/an/an/an/an/an/a



Vitae Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]TO901317 from LXRbeta ligand binding domain (unknown origin) after 30 mins by liquid scintillation counting


J Med Chem 59: 3264-71 (2016)


BindingDB Entry DOI: 10.7270/Q2XP76V7
More data for this
Ligand-Target Pair
Liver X receptor (LXR alpha AND LXR beta)


(Homo sapiens (Human))
BDBM50177017
PNG
(CHEMBL3815001 | US10144715, Compound 11-1)
Show SMILES CC(C)[C@@H]1CN(CCN1c1ncc(CO)c(n1)C(F)(F)F)c1ccc(F)c(c1)S(C)(=O)=O |r|
Show InChI InChI=1/C20H24F4N4O3S/c1-12(2)16-10-27(14-4-5-15(21)17(8-14)32(3,30)31)6-7-28(16)19-25-9-13(11-29)18(26-19)20(22,23)24/h4-5,8-9,12,16,29H,6-7,10-11H2,1-3H3/t16-/s2
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9n/an/an/an/an/an/an/an/a



Vitae Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]TO901317 from LXRbeta ligand binding domain (unknown origin) after 30 mins by liquid scintillation counting


J Med Chem 59: 3264-71 (2016)


BindingDB Entry DOI: 10.7270/Q2XP76V7
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50012214
PNG
(5-Sulfamoyl-thieno[2,3-b]thiophene-2-carboxylic ac...)
Show SMILES NS(=O)(=O)c1cc2cc(sc2s1)C(=O)N(CCO)CCO
Show InChI InChI=1S/C11H14N2O5S3/c12-21(17,18)9-6-7-5-8(19-11(7)20-9)10(16)13(1-3-14)2-4-15/h5-6,14-15H,1-4H2,(H2,12,17,18)
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9n/an/an/an/an/an/an/an/a



Merck Sharp and Dohme Research Laboratories

Curated by ChEMBL


Assay Description
In vitro binding affinity against human carbonic anhydrase II


J Med Chem 34: 1805-18 (1991)

Checked by Author
BindingDB Entry DOI: 10.7270/Q25D8SFP
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50012216
PNG
(5-Sulfamoyl-thieno[2,3-b]thiophene-2-carboxylic ac...)
Show SMILES CN(C)CCNC(=O)c1cc2cc(sc2s1)S(N)(=O)=O
Show InChI InChI=1S/C11H15N3O3S3/c1-14(2)4-3-13-10(15)8-5-7-6-9(20(12,16)17)19-11(7)18-8/h5-6H,3-4H2,1-2H3,(H,13,15)(H2,12,16,17)
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11n/an/an/an/an/an/an/an/a



Merck Sharp and Dohme Research Laboratories

Curated by ChEMBL


Assay Description
In vitro binding affinity against human carbonic anhydrase II


J Med Chem 34: 1805-18 (1991)

Checked by Author
BindingDB Entry DOI: 10.7270/Q25D8SFP
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50012222
PNG
(5-Methylaminomethyl-thieno[3,2-b]thiophene-2-sulfo...)
Show SMILES CNCc1cc2sc(cc2s1)S(N)(=O)=O
Show InChI InChI=1S/C8H10N2O2S3/c1-10-4-5-2-6-7(13-5)3-8(14-6)15(9,11)12/h2-3,10H,4H2,1H3,(H2,9,11,12)
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12n/an/an/an/an/an/an/an/a



Merck Sharp and Dohme Research Laboratories

Curated by ChEMBL


Assay Description
In vitro binding affinity against human carbonic anhydrase II


J Med Chem 34: 1805-18 (1991)

Checked by Author
BindingDB Entry DOI: 10.7270/Q25D8SFP
More data for this
Ligand-Target Pair
Liver X receptor (LXR alpha AND LXR beta)


(Homo sapiens (Human))
BDBM50192763
PNG
(CHEMBL3933543)
Show SMILES CC(C)[C@H]1N(Cc2cn(nc12)-c1cccc(c1)S(C)(=O)=O)c1ccnc(n1)C(F)(F)F |r|
Show InChI InChI=1/C20H20F3N5O2S/c1-12(2)18-17-13(10-27(18)16-7-8-24-19(25-16)20(21,22)23)11-28(26-17)14-5-4-6-15(9-14)31(3,29)30/h4-9,11-12,18H,10H2,1-3H3/t18-/s2
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13n/an/an/an/an/an/an/an/a



Vitae Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of radiolabeled T0901317 from LXRbeta LBD (unknown origin)


Bioorg Med Chem Lett 26: 5044-5050 (2016)


BindingDB Entry DOI: 10.7270/Q28P62GC
More data for this
Ligand-Target Pair
Liver X receptor (LXR alpha AND LXR beta)


(Homo sapiens (Human))
BDBM50192760
PNG
(CHEMBL3972392)
Show SMILES COc1ncc(F)c(n1)N1Cc2cn(nc2[C@H]1C(C)C)-c1cccc(c1)S(C)(=O)=O |r|
Show InChI InChI=1/C20H22FN5O3S/c1-12(2)18-17-13(10-25(18)19-16(21)9-22-20(23-19)29-3)11-26(24-17)14-6-5-7-15(8-14)30(4,27)28/h5-9,11-12,18H,10H2,1-4H3/t18-/s2
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13n/an/an/an/an/an/an/an/a



Vitae Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of radiolabeled T0901317 from LXRbeta LBD (unknown origin)


Bioorg Med Chem Lett 26: 5044-5050 (2016)


BindingDB Entry DOI: 10.7270/Q28P62GC
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Liver X receptor (LXR alpha AND LXR beta)


(Homo sapiens (Human))
BDBM50192754
PNG
(CHEMBL3913348)
Show SMILES COc1cc(ccn1)N1Cc2cn(nc2[C@H]1C(C)C)-c1cccc(c1)S(C)(=O)=O |r|
Show InChI InChI=1/C21H24N4O3S/c1-14(2)21-20-15(12-24(21)16-8-9-22-19(11-16)28-3)13-25(23-20)17-6-5-7-18(10-17)29(4,26)27/h5-11,13-14,21H,12H2,1-4H3/t21-/s2
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13n/an/an/an/an/an/an/an/a



Vitae Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of radiolabeled T0901317 from LXRbeta LBD (unknown origin)


Bioorg Med Chem Lett 26: 5044-5050 (2016)


BindingDB Entry DOI: 10.7270/Q28P62GC
More data for this
Ligand-Target Pair
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