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Compile Data Set for Download or QSAR

Found 120 hits with Last Name = 'smith-swintosky' and Initial = 'v'   
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))
BDBM10880
PNG
(AZA | AZA2 | AZM acetazolamide | Acerazolamide, AA...)
Show SMILES CC(=O)Nc1nnc(s1)S(N)(=O)=O
Show InChI InChI=1S/C4H6N4O3S2/c1-2(9)6-3-7-8-4(12-3)13(5,10)11/h1H3,(H2,5,10,11)(H,6,7,9)
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3.30n/an/an/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research& Development

Curated by ChEMBL


Assay Description
Inhibitory constant value for Carbonic anhydrase II in human determined in pH-shift assay


J Med Chem 48: 1941-7 (2005)


Article DOI: 10.1021/jm040124c
BindingDB Entry DOI: 10.7270/Q2SQ9152
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM13057
PNG
(CHEMBL417656 | Compound 9 | Cyclic Sulfate Analogu...)
Show SMILES CC1(C)O[C@H]2[C@@H]3OS(=O)(=O)O[C@@H]3CO[C@@]2(COS(N)(=O)=O)O1 |r|
Show InChI InChI=1S/C9H15NO10S2/c1-8(2)17-7-6-5(18-22(13,14)19-6)3-15-9(7,20-8)4-16-21(10,11)12/h5-7H,3-4H2,1-2H3,(H2,10,11,12)/t5-,6-,7+,9+/m1/s1
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12n/an/an/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research& Development

Curated by ChEMBL


Assay Description
Inhibitory constant value for Carbonic anhydrase II in human determined in pH-shift assay


J Med Chem 48: 1941-7 (2005)


Article DOI: 10.1021/jm040124c
BindingDB Entry DOI: 10.7270/Q2SQ9152
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM13057
PNG
(CHEMBL417656 | Compound 9 | Cyclic Sulfate Analogu...)
Show SMILES CC1(C)O[C@H]2[C@@H]3OS(=O)(=O)O[C@@H]3CO[C@@]2(COS(N)(=O)=O)O1 |r|
Show InChI InChI=1S/C9H15NO10S2/c1-8(2)17-7-6-5(18-22(13,14)19-6)3-15-9(7,20-8)4-16-21(10,11)12/h5-7H,3-4H2,1-2H3,(H2,10,11,12)/t5-,6-,7+,9+/m1/s1
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12n/an/an/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research& Development

Curated by ChEMBL


Assay Description
Inhibitory constant value for Carbonic anhydrase II in human determined in pH-shift assay


J Med Chem 48: 1941-7 (2005)


Article DOI: 10.1021/jm040124c
BindingDB Entry DOI: 10.7270/Q2SQ9152
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM10880
PNG
(AZA | AZA2 | AZM acetazolamide | Acerazolamide, AA...)
Show SMILES CC(=O)Nc1nnc(s1)S(N)(=O)=O
Show InChI InChI=1S/C4H6N4O3S2/c1-2(9)6-3-7-8-4(12-3)13(5,10)11/h1H3,(H2,5,10,11)(H,6,7,9)
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18n/an/an/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research& Development

Curated by ChEMBL


Assay Description
Inhibitory constant value for Carbonic anhydrase II in human determined in esterase assay


J Med Chem 48: 1941-7 (2005)


Article DOI: 10.1021/jm040124c
BindingDB Entry DOI: 10.7270/Q2SQ9152
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50098106
PNG
(CHEMBL24259 | PHENYLSULFAMATE | Sulfamic acid phen...)
Show SMILES NS(=O)(=O)Oc1ccccc1
Show InChI InChI=1S/C6H7NO3S/c7-11(8,9)10-6-4-2-1-3-5-6/h1-5H,(H2,7,8,9)
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36n/an/an/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research& Development

Curated by ChEMBL


Assay Description
Inhibition of human CA2 by carbon dioxide hydration


J Med Chem 49: 3496-500 (2006)


Article DOI: 10.1021/jm058279n
BindingDB Entry DOI: 10.7270/Q2XP75RG
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM13057
PNG
(CHEMBL417656 | Compound 9 | Cyclic Sulfate Analogu...)
Show SMILES CC1(C)O[C@H]2[C@@H]3OS(=O)(=O)O[C@@H]3CO[C@@]2(COS(N)(=O)=O)O1 |r|
Show InChI InChI=1S/C9H15NO10S2/c1-8(2)17-7-6-5(18-22(13,14)19-6)3-15-9(7,20-8)4-16-21(10,11)12/h5-7H,3-4H2,1-2H3,(H2,10,11,12)/t5-,6-,7+,9+/m1/s1
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38n/an/an/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research& Development

Curated by ChEMBL


Assay Description
Inhibitory constant value for Carbonic anhydrase II in human determined in esterase assay


J Med Chem 48: 1941-7 (2005)


Article DOI: 10.1021/jm040124c
BindingDB Entry DOI: 10.7270/Q2SQ9152
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM13057
PNG
(CHEMBL417656 | Compound 9 | Cyclic Sulfate Analogu...)
Show SMILES CC1(C)O[C@H]2[C@@H]3OS(=O)(=O)O[C@@H]3CO[C@@]2(COS(N)(=O)=O)O1 |r|
Show InChI InChI=1S/C9H15NO10S2/c1-8(2)17-7-6-5(18-22(13,14)19-6)3-15-9(7,20-8)4-16-21(10,11)12/h5-7H,3-4H2,1-2H3,(H2,10,11,12)/t5-,6-,7+,9+/m1/s1
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38n/an/an/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research& Development

Curated by ChEMBL


Assay Description
Inhibitory constant value for Carbonic anhydrase II in human determined in esterase assay


J Med Chem 48: 1941-7 (2005)


Article DOI: 10.1021/jm040124c
BindingDB Entry DOI: 10.7270/Q2SQ9152
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50376374
PNG
(CHEMBL26303)
Show SMILES C[C@@H]1O[C@@H]2CO[C@@]3(COS(N)(=O)=O)OC(C)(C)O[C@H]3[C@@H]2O1
Show InChI InChI=1S/C11H19NO8S/c1-6-17-7-4-15-11(5-16-21(12,13)14)9(8(7)18-6)19-10(2,3)20-11/h6-9H,4-5H2,1-3H3,(H2,12,13,14)/t6-,7-,8-,9+,11+/m1/s1
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200n/an/an/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research& Development

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 2 by 4-NPA hydrolysis assay


J Med Chem 51: 2518-21 (2008)


Article DOI: 10.1021/jm7015649
BindingDB Entry DOI: 10.7270/Q22R3SJN
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM10887
PNG
(Sulfamate 7 | Topiramate (TPM) | US11535599, Examp...)
Show SMILES CC1(C)O[C@@H]2CO[C@@]3(COS(N)(=O)=O)OC(C)(C)O[C@H]3[C@@H]2O1 |r|
Show InChI InChI=1S/C12H21NO8S/c1-10(2)18-7-5-16-12(6-17-22(13,14)15)9(8(7)19-10)20-11(3,4)21-12/h7-9H,5-6H2,1-4H3,(H2,13,14,15)/t7-,8-,9+,12+/m1/s1
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300n/an/an/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research& Development

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 2 by ThermoFluor method


J Med Chem 52: 7528-36 (2009)


Article DOI: 10.1021/jm801432r
BindingDB Entry DOI: 10.7270/Q21J9BQD
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50376372
PNG
(CHEMBL26590)
Show SMILES CC1(C)O[C@H]2[C@@H]3OCO[C@@H]3CO[C@@]2(COS(N)(=O)=O)O1
Show InChI InChI=1S/C10H17NO8S/c1-9(2)18-8-7-6(14-5-15-7)3-16-10(8,19-9)4-17-20(11,12)13/h6-8H,3-5H2,1-2H3,(H2,11,12,13)/t6-,7-,8+,10+/m1/s1
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350n/an/an/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research& Development

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 2 by 4-NPA hydrolysis assay


J Med Chem 51: 2518-21 (2008)


Article DOI: 10.1021/jm7015649
BindingDB Entry DOI: 10.7270/Q22R3SJN
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM10887
PNG
(Sulfamate 7 | Topiramate (TPM) | US11535599, Examp...)
Show SMILES CC1(C)O[C@@H]2CO[C@@]3(COS(N)(=O)=O)OC(C)(C)O[C@H]3[C@@H]2O1 |r|
Show InChI InChI=1S/C12H21NO8S/c1-10(2)18-7-5-16-12(6-17-22(13,14)15)9(8(7)19-10)20-11(3,4)21-12/h7-9H,5-6H2,1-4H3,(H2,13,14,15)/t7-,8-,9+,12+/m1/s1
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430n/an/an/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research& Development

Curated by ChEMBL


Assay Description
Inhibitory constant value for Carbonic anhydrase II in human determined in esterase assay


J Med Chem 48: 1941-7 (2005)


Article DOI: 10.1021/jm040124c
BindingDB Entry DOI: 10.7270/Q2SQ9152
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM10887
PNG
(Sulfamate 7 | Topiramate (TPM) | US11535599, Examp...)
Show SMILES CC1(C)O[C@@H]2CO[C@@]3(COS(N)(=O)=O)OC(C)(C)O[C@H]3[C@@H]2O1 |r|
Show InChI InChI=1S/C12H21NO8S/c1-10(2)18-7-5-16-12(6-17-22(13,14)15)9(8(7)19-10)20-11(3,4)21-12/h7-9H,5-6H2,1-4H3,(H2,13,14,15)/t7-,8-,9+,12+/m1/s1
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430n/an/an/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research& Development

Curated by ChEMBL


Assay Description
Inhibitory constant value for Carbonic anhydrase II in human determined in esterase assay


J Med Chem 48: 1941-7 (2005)


Article DOI: 10.1021/jm040124c
BindingDB Entry DOI: 10.7270/Q2SQ9152
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM10887
PNG
(Sulfamate 7 | Topiramate (TPM) | US11535599, Examp...)
Show SMILES CC1(C)O[C@@H]2CO[C@@]3(COS(N)(=O)=O)OC(C)(C)O[C@H]3[C@@H]2O1 |r|
Show InChI InChI=1S/C12H21NO8S/c1-10(2)18-7-5-16-12(6-17-22(13,14)15)9(8(7)19-10)20-11(3,4)21-12/h7-9H,5-6H2,1-4H3,(H2,13,14,15)/t7-,8-,9+,12+/m1/s1
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450n/an/an/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research& Development

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 2 by 4-NPA hydrolysis assay


J Med Chem 51: 2518-21 (2008)


Article DOI: 10.1021/jm7015649
BindingDB Entry DOI: 10.7270/Q22R3SJN
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM10887
PNG
(Sulfamate 7 | Topiramate (TPM) | US11535599, Examp...)
Show SMILES CC1(C)O[C@@H]2CO[C@@]3(COS(N)(=O)=O)OC(C)(C)O[C@H]3[C@@H]2O1 |r|
Show InChI InChI=1S/C12H21NO8S/c1-10(2)18-7-5-16-12(6-17-22(13,14)15)9(8(7)19-10)20-11(3,4)21-12/h7-9H,5-6H2,1-4H3,(H2,13,14,15)/t7-,8-,9+,12+/m1/s1
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500n/an/an/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research& Development

Curated by ChEMBL


Assay Description
Inhibitory constant value for Carbonic anhydrase II in human determined in pH-shift assay


J Med Chem 48: 1941-7 (2005)


Article DOI: 10.1021/jm040124c
BindingDB Entry DOI: 10.7270/Q2SQ9152
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM10887
PNG
(Sulfamate 7 | Topiramate (TPM) | US11535599, Examp...)
Show SMILES CC1(C)O[C@@H]2CO[C@@]3(COS(N)(=O)=O)OC(C)(C)O[C@H]3[C@@H]2O1 |r|
Show InChI InChI=1S/C12H21NO8S/c1-10(2)18-7-5-16-12(6-17-22(13,14)15)9(8(7)19-10)20-11(3,4)21-12/h7-9H,5-6H2,1-4H3,(H2,13,14,15)/t7-,8-,9+,12+/m1/s1
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500n/an/an/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research& Development

Curated by ChEMBL


Assay Description
Inhibitory constant value for Carbonic anhydrase II in human determined in pH-shift assay


J Med Chem 48: 1941-7 (2005)


Article DOI: 10.1021/jm040124c
BindingDB Entry DOI: 10.7270/Q2SQ9152
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50124157
PNG
(4-nitrophenylsulfamide | CHEMBL168778 | N-(4-nitro...)
Show SMILES NS(=O)(=O)Nc1ccc(cc1)[N+]([O-])=O
Show InChI InChI=1S/C6H7N3O4S/c7-14(12,13)8-5-1-3-6(4-2-5)9(10)11/h1-4,8H,(H2,7,12,13)
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892n/an/an/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research& Development

Curated by ChEMBL


Assay Description
Inhibition of human CA2 by carbon dioxide hydration


J Med Chem 49: 3496-500 (2006)


Article DOI: 10.1021/jm058279n
BindingDB Entry DOI: 10.7270/Q2XP75RG
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50188393
PNG
((2,2-dimethyl-1,3-dioxolan-4-yl)methyl sulfamate |...)
Show SMILES CC1(C)OCC(COS(N)(=O)=O)O1
Show InChI InChI=1S/C6H13NO5S/c1-6(2)10-3-5(12-6)4-11-13(7,8)9/h5H,3-4H2,1-2H3,(H2,7,8,9)
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1.02E+3n/an/an/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research& Development

Curated by ChEMBL


Assay Description
Inhibition of human CA2 by carbon dioxide hydration


J Med Chem 49: 3496-500 (2006)


Article DOI: 10.1021/jm058279n
BindingDB Entry DOI: 10.7270/Q2XP75RG
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50376368
PNG
(CHEMBL26780)
Show SMILES CC1(C)O[C@H]2[C@@H]3OC4(CCCC4)O[C@@H]3CO[C@@]2(COS(N)(=O)=O)O1
Show InChI InChI=1S/C14H23NO8S/c1-12(2)22-11-10-9(20-13(21-10)5-3-4-6-13)7-18-14(11,23-12)8-19-24(15,16)17/h9-11H,3-8H2,1-2H3,(H2,15,16,17)/t9-,10-,11+,14+/m1/s1
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1.60E+3n/an/an/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research& Development

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 2 by 4-NPA hydrolysis assay


J Med Chem 51: 2518-21 (2008)


Article DOI: 10.1021/jm7015649
BindingDB Entry DOI: 10.7270/Q22R3SJN
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50376370
PNG
(CHEMBL410329)
Show SMILES CC1(C)O[C@H]2[C@@H]3OC4(CCCCC4)O[C@@H]3CO[C@@]2(COS(N)(=O)=O)O1
Show InChI InChI=1S/C15H25NO8S/c1-13(2)23-12-11-10(21-14(22-11)6-4-3-5-7-14)8-19-15(12,24-13)9-20-25(16,17)18/h10-12H,3-9H2,1-2H3,(H2,16,17,18)/t10-,11-,12+,15+/m1/s1
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1.60E+3n/an/an/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research& Development

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 2 by 4-NPA hydrolysis assay


J Med Chem 51: 2518-21 (2008)


Article DOI: 10.1021/jm7015649
BindingDB Entry DOI: 10.7270/Q22R3SJN
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50124157
PNG
(4-nitrophenylsulfamide | CHEMBL168778 | N-(4-nitro...)
Show SMILES NS(=O)(=O)Nc1ccc(cc1)[N+]([O-])=O
Show InChI InChI=1S/C6H7N3O4S/c7-14(12,13)8-5-1-3-6(4-2-5)9(10)11/h1-4,8H,(H2,7,12,13)
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1.74E+3n/an/an/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research& Development

Curated by ChEMBL


Assay Description
Inhibition of human CA2 by 4-nitrophenyl acetate hydrolysis


J Med Chem 49: 3496-500 (2006)


Article DOI: 10.1021/jm058279n
BindingDB Entry DOI: 10.7270/Q2XP75RG
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM10888
PNG
(1,2-benzoxazol-3-ylmethanesulfonamide | CHEMBL750 ...)
Show SMILES NS(=O)(=O)Cc1noc2ccccc12
Show InChI InChI=1S/C8H8N2O3S/c9-14(11,12)5-7-6-3-1-2-4-8(6)13-10-7/h1-4H,5H2,(H2,9,11,12)
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6.80E+3n/an/an/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research& Development

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 2 by 4-NPA hydrolysis assay


J Med Chem 51: 2518-21 (2008)


Article DOI: 10.1021/jm7015649
BindingDB Entry DOI: 10.7270/Q22R3SJN
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50124170
PNG
(CHEMBL168514 | N-phenylsulfamide | PHENYLSULFAMIDE)
Show SMILES NS(=O)(=O)Nc1ccccc1
Show InChI InChI=1S/C6H8N2O2S/c7-11(9,10)8-6-4-2-1-3-5-6/h1-5,8H,(H2,7,9,10)
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7.96E+3n/an/an/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research& Development

Curated by ChEMBL


Assay Description
Inhibition of human CA2 by carbon dioxide hydration


J Med Chem 49: 3496-500 (2006)


Article DOI: 10.1021/jm058279n
BindingDB Entry DOI: 10.7270/Q2XP75RG
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50124170
PNG
(CHEMBL168514 | N-phenylsulfamide | PHENYLSULFAMIDE)
Show SMILES NS(=O)(=O)Nc1ccccc1
Show InChI InChI=1S/C6H8N2O2S/c7-11(9,10)8-6-4-2-1-3-5-6/h1-5,8H,(H2,7,9,10)
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8.02E+3n/an/an/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research& Development

Curated by ChEMBL


Assay Description
Inhibition of human CA2 by 4-nitrophenyl acetate hydrolysis


J Med Chem 49: 3496-500 (2006)


Article DOI: 10.1021/jm058279n
BindingDB Entry DOI: 10.7270/Q2XP75RG
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50124171
PNG
(4-methoxyphenylsulfamide | CHEMBL165878 | N-(4-met...)
Show SMILES COc1ccc(NS(N)(=O)=O)cc1
Show InChI InChI=1S/C7H10N2O3S/c1-12-7-4-2-6(3-5-7)9-13(8,10)11/h2-5,9H,1H3,(H2,8,10,11)
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1.44E+4n/an/an/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research& Development

Curated by ChEMBL


Assay Description
Inhibition of human CA2 by carbon dioxide hydration


J Med Chem 49: 3496-500 (2006)


Article DOI: 10.1021/jm058279n
BindingDB Entry DOI: 10.7270/Q2XP75RG
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50124171
PNG
(4-methoxyphenylsulfamide | CHEMBL165878 | N-(4-met...)
Show SMILES COc1ccc(NS(N)(=O)=O)cc1
Show InChI InChI=1S/C7H10N2O3S/c1-12-7-4-2-6(3-5-7)9-13(8,10)11/h2-5,9H,1H3,(H2,8,10,11)
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1.88E+4n/an/an/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research& Development

Curated by ChEMBL


Assay Description
Inhibition of human CA2 by 4-nitrophenyl acetate hydrolysis


J Med Chem 49: 3496-500 (2006)


Article DOI: 10.1021/jm058279n
BindingDB Entry DOI: 10.7270/Q2XP75RG
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50163316
PNG
(CHEMBL177425 | N-{[(3aR,5aS,8aS,8bS)-7,7-dimethyl-...)
Show SMILES CC1(C)O[C@H]2[C@@H]3OS(=O)(=O)O[C@@H]3CO[C@@]2(CNS(N)(=O)=O)O1
Show InChI InChI=1S/C9H16N2O9S2/c1-8(2)17-7-6-5(18-22(14,15)19-6)3-16-9(7,20-8)4-11-21(10,12)13/h5-7,11H,3-4H2,1-2H3,(H2,10,12,13)/t5-,6-,7+,9+/m1/s1
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2.00E+4n/an/an/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research& Development

Curated by ChEMBL


Assay Description
Inhibitory constant value for Carbonic anhydrase II in human determined in pH-shift assay


J Med Chem 48: 1941-7 (2005)


Article DOI: 10.1021/jm040124c
BindingDB Entry DOI: 10.7270/Q2SQ9152
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50163316
PNG
(CHEMBL177425 | N-{[(3aR,5aS,8aS,8bS)-7,7-dimethyl-...)
Show SMILES CC1(C)O[C@H]2[C@@H]3OS(=O)(=O)O[C@@H]3CO[C@@]2(CNS(N)(=O)=O)O1
Show InChI InChI=1S/C9H16N2O9S2/c1-8(2)17-7-6-5(18-22(14,15)19-6)3-16-9(7,20-8)4-11-21(10,12)13/h5-7,11H,3-4H2,1-2H3,(H2,10,12,13)/t5-,6-,7+,9+/m1/s1
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2.50E+4n/an/an/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research& Development

Curated by ChEMBL


Assay Description
Inhibitory constant value for Carbonic anhydrase II in human determined in esterase assay


J Med Chem 48: 1941-7 (2005)


Article DOI: 10.1021/jm040124c
BindingDB Entry DOI: 10.7270/Q2SQ9152
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50376375
PNG
(CHEMBL412256)
Show SMILES C[C@@H]1O[C@@H]2CO[C@@]3(CNS(N)(=O)=O)OC(C)(C)O[C@H]3[C@@H]2O1
Show InChI InChI=1S/C11H20N2O7S/c1-6-17-7-4-16-11(5-13-21(12,14)15)9(8(7)18-6)19-10(2,3)20-11/h6-9,13H,4-5H2,1-3H3,(H2,12,14,15)/t6-,7-,8-,9+,11+/m1/s1
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3.00E+5n/an/an/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research& Development

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 2 by 4-NPA hydrolysis assay


J Med Chem 51: 2518-21 (2008)


Article DOI: 10.1021/jm7015649
BindingDB Entry DOI: 10.7270/Q22R3SJN
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50376373
PNG
(CHEMBL260866)
Show SMILES CC1(C)O[C@H]2[C@@H]3OCO[C@@H]3CO[C@@]2(CNS(N)(=O)=O)O1
Show InChI InChI=1S/C10H18N2O7S/c1-9(2)18-8-7-6(15-5-16-7)3-17-10(8,19-9)4-12-20(11,13)14/h6-8,12H,3-5H2,1-2H3,(H2,11,13,14)/t6-,7-,8+,10+/m1/s1
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3.00E+5n/an/an/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research& Development

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 2 by 4-NPA hydrolysis assay


J Med Chem 51: 2518-21 (2008)


Article DOI: 10.1021/jm7015649
BindingDB Entry DOI: 10.7270/Q22R3SJN
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50376371
PNG
(CHEMBL264966)
Show SMILES CC1(C)O[C@H]2[C@@H]3OC4(CCCCC4)O[C@@H]3CO[C@@]2(CNS(N)(=O)=O)O1
Show InChI InChI=1S/C15H26N2O7S/c1-13(2)23-12-11-10(21-14(22-11)6-4-3-5-7-14)8-20-15(12,24-13)9-17-25(16,18)19/h10-12,17H,3-9H2,1-2H3,(H2,16,18,19)/t10-,11-,12+,15+/m1/s1
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>3.00E+5n/an/an/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research& Development

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 2 by 4-NPA hydrolysis assay


J Med Chem 51: 2518-21 (2008)


Article DOI: 10.1021/jm7015649
BindingDB Entry DOI: 10.7270/Q22R3SJN
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50376369
PNG
(CHEMBL410328)
Show SMILES CC1(C)O[C@H]2[C@@H]3OC4(CCCC4)O[C@@H]3CO[C@@]2(CNS(N)(=O)=O)O1
Show InChI InChI=1S/C14H24N2O7S/c1-12(2)22-11-10-9(20-13(21-10)5-3-4-6-13)7-19-14(11,23-12)8-16-24(15,17)18/h9-11,16H,3-8H2,1-2H3,(H2,15,17,18)/t9-,10-,11+,14+/m1/s1
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>3.00E+5n/an/an/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research& Development

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 2 by 4-NPA hydrolysis assay


J Med Chem 51: 2518-21 (2008)


Article DOI: 10.1021/jm7015649
BindingDB Entry DOI: 10.7270/Q22R3SJN
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM13055
PNG
(CHEMBL283695 | Compound 8 | Topiramate Sulfamide A...)
Show SMILES CC1(C)O[C@@H]2CO[C@@]3(CNS(N)(=O)=O)OC(C)(C)O[C@H]3[C@@H]2O1 |r|
Show InChI InChI=1S/C12H22N2O7S/c1-10(2)18-7-5-17-12(6-14-22(13,15)16)9(8(7)19-10)20-11(3,4)21-12/h7-9,14H,5-6H2,1-4H3,(H2,13,15,16)/t7-,8-,9+,12+/m1/s1
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3.40E+5n/an/an/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research& Development

Curated by ChEMBL


Assay Description
Inhibitory constant value for Carbonic anhydrase II in human determined in esterase assay


J Med Chem 48: 1941-7 (2005)


Article DOI: 10.1021/jm040124c
BindingDB Entry DOI: 10.7270/Q2SQ9152
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM13055
PNG
(CHEMBL283695 | Compound 8 | Topiramate Sulfamide A...)
Show SMILES CC1(C)O[C@@H]2CO[C@@]3(CNS(N)(=O)=O)OC(C)(C)O[C@H]3[C@@H]2O1 |r|
Show InChI InChI=1S/C12H22N2O7S/c1-10(2)18-7-5-17-12(6-14-22(13,15)16)9(8(7)19-10)20-11(3,4)21-12/h7-9,14H,5-6H2,1-4H3,(H2,13,15,16)/t7-,8-,9+,12+/m1/s1
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3.40E+5n/an/an/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research& Development

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 2 by 4-NPA hydrolysis assay


J Med Chem 51: 2518-21 (2008)


Article DOI: 10.1021/jm7015649
BindingDB Entry DOI: 10.7270/Q22R3SJN
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50188392
PNG
(CHEMBL378292 | N-(2,2-dimethyl-1,3-dioxolan-4-ylme...)
Show SMILES CC1(C)OCC(CNS(N)(=O)=O)O1
Show InChI InChI=1S/C6H14N2O4S/c1-6(2)11-4-5(12-6)3-8-13(7,9)10/h5,8H,3-4H2,1-2H3,(H2,7,9,10)
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4.08E+5n/an/an/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research& Development

Curated by ChEMBL


Assay Description
Inhibition of human CA2 by carbon dioxide hydration


J Med Chem 49: 3496-500 (2006)


Article DOI: 10.1021/jm058279n
BindingDB Entry DOI: 10.7270/Q2XP75RG
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM13055
PNG
(CHEMBL283695 | Compound 8 | Topiramate Sulfamide A...)
Show SMILES CC1(C)O[C@@H]2CO[C@@]3(CNS(N)(=O)=O)OC(C)(C)O[C@H]3[C@@H]2O1 |r|
Show InChI InChI=1S/C12H22N2O7S/c1-10(2)18-7-5-17-12(6-14-22(13,15)16)9(8(7)19-10)20-11(3,4)21-12/h7-9,14H,5-6H2,1-4H3,(H2,13,15,16)/t7-,8-,9+,12+/m1/s1
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6.50E+5n/an/an/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research& Development

Curated by ChEMBL


Assay Description
Inhibitory constant value for Carbonic anhydrase II in human determined in pH-shift assay


J Med Chem 48: 1941-7 (2005)


Article DOI: 10.1021/jm040124c
BindingDB Entry DOI: 10.7270/Q2SQ9152
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50163317
PNG
((3,4-dihydro-2H-chromen-2-yl)methyl sulfamate | CH...)
Show SMILES NS(=O)(=O)OCC1CCc2ccccc2O1
Show InChI InChI=1S/C10H13NO4S/c11-16(12,13)14-7-9-6-5-8-3-1-2-4-10(8)15-9/h1-4,9H,5-7H2,(H2,11,12,13)
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n/an/a 130n/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research& Development

Curated by ChEMBL


Assay Description
Inhibitory constant value for Carbonic anhydrase II in human determined in pH-shift assay


J Med Chem 48: 1941-7 (2005)


Article DOI: 10.1021/jm040124c
BindingDB Entry DOI: 10.7270/Q2SQ9152
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50163318
PNG
(CHEMBL175786 | Sulfamic acid benzo[1,3]dioxol-2-yl...)
Show SMILES NS(=O)(=O)OCC1Oc2ccccc2O1
Show InChI InChI=1S/C8H9NO5S/c9-15(10,11)12-5-8-13-6-3-1-2-4-7(6)14-8/h1-4,8H,5H2,(H2,9,10,11)
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n/an/a 280n/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research& Development

Curated by ChEMBL


Assay Description
Inhibitory constant value for Carbonic anhydrase II in human determined in pH-shift assay


J Med Chem 48: 1941-7 (2005)


Article DOI: 10.1021/jm040124c
BindingDB Entry DOI: 10.7270/Q2SQ9152
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Rattus norvegicus)
BDBM10887
PNG
(Sulfamate 7 | Topiramate (TPM) | US11535599, Examp...)
Show SMILES CC1(C)O[C@@H]2CO[C@@]3(COS(N)(=O)=O)OC(C)(C)O[C@H]3[C@@H]2O1 |r|
Show InChI InChI=1S/C12H21NO8S/c1-10(2)18-7-5-16-12(6-17-22(13,14)15)9(8(7)19-10)20-11(3,4)21-12/h7-9H,5-6H2,1-4H3,(H2,13,14,15)/t7-,8-,9+,12+/m1/s1
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n/an/a 1.40E+3n/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research& Development

Curated by ChEMBL


Assay Description
Inhibition concentration against carbonic anhydrase II in rat determined in esterase assay


J Med Chem 48: 1941-7 (2005)


Article DOI: 10.1021/jm040124c
BindingDB Entry DOI: 10.7270/Q2SQ9152
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM10887
PNG
(Sulfamate 7 | Topiramate (TPM) | US11535599, Examp...)
Show SMILES CC1(C)O[C@@H]2CO[C@@]3(COS(N)(=O)=O)OC(C)(C)O[C@H]3[C@@H]2O1 |r|
Show InChI InChI=1S/C12H21NO8S/c1-10(2)18-7-5-16-12(6-17-22(13,14)15)9(8(7)19-10)20-11(3,4)21-12/h7-9H,5-6H2,1-4H3,(H2,13,14,15)/t7-,8-,9+,12+/m1/s1
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n/an/a 2.10E+3n/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research& Development

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 2 by CO2 hydration assay


J Med Chem 52: 7528-36 (2009)


Article DOI: 10.1021/jm801432r
BindingDB Entry DOI: 10.7270/Q21J9BQD
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50310430
PNG
(CHEMBL1084919 | N-[(4-bromo-1-benzothien-3-yl)meth...)
Show SMILES NS(=O)(=O)NCc1csc2cccc(Br)c12
Show InChI InChI=1S/C9H9BrN2O2S2/c10-7-2-1-3-8-9(7)6(5-15-8)4-12-16(11,13)14/h1-3,5,12H,4H2,(H2,11,13,14)
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n/an/a 3.70E+3n/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research& Development

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 2 by CO2 hydration assay


J Med Chem 52: 7528-36 (2009)


Article DOI: 10.1021/jm801432r
BindingDB Entry DOI: 10.7270/Q21J9BQD
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50310434
PNG
(CHEMBL1077117 | N-(1-benzofuran-3-ylmethyl)sulfami...)
Show SMILES NS(=O)(=O)NCc1coc2ccccc12
Show InChI InChI=1S/C9H10N2O3S/c10-15(12,13)11-5-7-6-14-9-4-2-1-3-8(7)9/h1-4,6,11H,5H2,(H2,10,12,13)
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n/an/a 7.10E+3n/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research& Development

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 2 by CO2 hydration assay


J Med Chem 52: 7528-36 (2009)


Article DOI: 10.1021/jm801432r
BindingDB Entry DOI: 10.7270/Q21J9BQD
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50310436
PNG
(CHEMBL1084675 | N-[(5-chloro-1-benzothien-3-yl)met...)
Show SMILES NS(=O)(=O)NCc1csc2ccc(Cl)cc12
Show InChI InChI=1S/C9H9ClN2O2S2/c10-7-1-2-9-8(3-7)6(5-15-9)4-12-16(11,13)14/h1-3,5,12H,4H2,(H2,11,13,14)
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n/an/a 8.40E+3n/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research& Development

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 2 by fluorimetric assay


J Med Chem 52: 7528-36 (2009)


Article DOI: 10.1021/jm801432r
BindingDB Entry DOI: 10.7270/Q21J9BQD
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50310429
PNG
(CHEMBL1088203 | N-(1-naphthylmethyl)sulfamide)
Show SMILES NS(=O)(=O)NCc1cccc2ccccc12
Show InChI InChI=1S/C11H12N2O2S/c12-16(14,15)13-8-10-6-3-5-9-4-1-2-7-11(9)10/h1-7,13H,8H2,(H2,12,14,15)
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n/an/a 2.10E+4n/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research& Development

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 2 by CO2 hydration assay


J Med Chem 52: 7528-36 (2009)


Article DOI: 10.1021/jm801432r
BindingDB Entry DOI: 10.7270/Q21J9BQD
More data for this
Ligand-Target Pair
Sodium channel protein type 2 subunit alpha


(Rattus norvegicus)
BDBM50003655
PNG
(Phenytoin)
Show SMILES O=C1NC(=O)C(N1)(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C15H12N2O2/c18-13-15(17-14(19)16-13,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H,(H2,16,17,18,19)
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n/an/a 2.20E+4n/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research& Development

Curated by ChEMBL


Assay Description
Inhibition of rat Nav1.2 channel expressed in chinese hamster CHL1610 cells at preconditioning pulse of -67 mV after 2 to 3 mins by whole-cell patch-...


J Med Chem 52: 7528-36 (2009)


Article DOI: 10.1021/jm801432r
BindingDB Entry DOI: 10.7270/Q21J9BQD
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM50259131
PNG
(CHEMBL466517 | JNJ-26990990 | N-((Benzo[b]thien-3-...)
Show SMILES NS(=O)(=O)NCc1csc2ccccc12
Show InChI InChI=1S/C9H10N2O2S2/c10-15(12,13)11-5-7-6-14-9-4-2-1-3-8(7)9/h1-4,6,11H,5H2,(H2,10,12,13)
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n/an/a 2.50E+4n/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research& Development

Curated by ChEMBL


Assay Description
Inhibition of carbonic anhydrase 1


J Med Chem 52: 7528-36 (2009)


Article DOI: 10.1021/jm801432r
BindingDB Entry DOI: 10.7270/Q21J9BQD
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50310433
PNG
(CHEMBL1077134 | N-[(2-methyl-1-benzofuran-3-yl)met...)
Show SMILES Cc1oc2ccccc2c1CNS(N)(=O)=O
Show InChI InChI=1S/C10H12N2O3S/c1-7-9(6-12-16(11,13)14)8-4-2-3-5-10(8)15-7/h2-5,12H,6H2,1H3,(H2,11,13,14)
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n/an/a 2.50E+4n/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research& Development

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 2 by CO2 hydration assay


J Med Chem 52: 7528-36 (2009)


Article DOI: 10.1021/jm801432r
BindingDB Entry DOI: 10.7270/Q21J9BQD
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50310431
PNG
(CHEMBL1084918 | N-[(5-fluoro-1-benzothien-3-yl)met...)
Show SMILES NS(=O)(=O)NCc1csc2ccc(F)cc12
Show InChI InChI=1S/C9H9FN2O2S2/c10-7-1-2-9-8(3-7)6(5-15-9)4-12-16(11,13)14/h1-3,5,12H,4H2,(H2,11,13,14)
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n/an/a 3.00E+4n/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research& Development

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 2 by CO2 hydration assay


J Med Chem 52: 7528-36 (2009)


Article DOI: 10.1021/jm801432r
BindingDB Entry DOI: 10.7270/Q21J9BQD
More data for this
Ligand-Target Pair
Voltage-dependent N-type calcium channel subunit alpha-1B


(Rattus norvegicus (Rat))
BDBM50444089
PNG
(CHEMBL3092995)
Show SMILES NS(=O)(=O)NC[C@H]1COc2cc(Cl)ccc2O1 |r|
Show InChI InChI=1S/C9H11ClN2O4S/c10-6-1-2-8-9(3-6)15-5-7(16-8)4-12-17(11,13)14/h1-3,7,12H,4-5H2,(H2,11,13,14)/t7-/m0/s1
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n/an/a 3.40E+4n/an/an/an/an/an/a



Research& Development, Janssen Pharmaceutical Companies of Johnson& Johnson

Curated by ChEMBL


Assay Description
Inhibition of rat Cav2.2-mediated calcium flux expressed in HEK cells by FDSS assay


J Med Chem 56: 9019-30 (2013)


Article DOI: 10.1021/jm400894u
BindingDB Entry DOI: 10.7270/Q22B90HT
More data for this
Ligand-Target Pair
Sodium channel protein type 2 subunit alpha


(Rattus norvegicus)
BDBM50031299
PNG
(6-(2,3-Dichloro-phenyl)-[1,2,4]triazine-3,5-diamin...)
Show SMILES Nc1nnc(c(N)n1)-c1cccc(Cl)c1Cl
Show InChI InChI=1S/C9H7Cl2N5/c10-5-3-1-2-4(6(5)11)7-8(12)14-9(13)16-15-7/h1-3H,(H4,12,13,14,16)
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n/an/a 3.50E+4n/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research& Development

Curated by ChEMBL


Assay Description
Inhibition of rat Nav1.2 channel expressed in chinese hamster CHL1610 cells at preconditioning pulse of -67 mV after 2 to 3 mins by whole-cell patch-...


J Med Chem 52: 7528-36 (2009)


Article DOI: 10.1021/jm801432r
BindingDB Entry DOI: 10.7270/Q21J9BQD
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50310438
PNG
(CHEMBL1086777 | N-[(5-methyl-1-benzothien-3-yl)met...)
Show SMILES Cc1ccc2scc(CNS(N)(=O)=O)c2c1
Show InChI InChI=1S/C10H12N2O2S2/c1-7-2-3-10-9(4-7)8(6-15-10)5-12-16(11,13)14/h2-4,6,12H,5H2,1H3,(H2,11,13,14)
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n/an/a 4.50E+4n/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research& Development

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 2 by fluorimetric assay


J Med Chem 52: 7528-36 (2009)


Article DOI: 10.1021/jm801432r
BindingDB Entry DOI: 10.7270/Q21J9BQD
More data for this
Ligand-Target Pair
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