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Compile Data Set for Download or QSAR

Found 273 hits with Last Name = 'springer' and Initial = 'jp'   
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))
BDBM50041029
PNG
((S)-4-Isobutylamino-7,7-dioxo-4,5,6,7-tetrahydro-7...)
Show SMILES CC(C)CN[C@H]1CCS(=O)(=O)c2sc(cc12)S(N)(=O)=O
Show InChI InChI=1S/C11H18N2O4S3/c1-7(2)6-13-9-3-4-19(14,15)11-8(9)5-10(18-11)20(12,16)17/h5,7,9,13H,3-4,6H2,1-2H3,(H2,12,16,17)/t9-/m0/s1
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0.610n/an/an/an/an/an/an/an/a



Merck Sharp and Dohme-Chibret

Curated by ChEMBL


Assay Description
The equilibrium dissociation constant of the inhibitor-enzyme complex of human Carbonic anhydrase II


J Med Chem 32: 2510-3 (1989)


BindingDB Entry DOI: 10.7270/Q29W0G22
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50017729
PNG
(4-Ethylamino-7,7-dioxo-4,5,6,7-tetrahydro-7lambda*...)
Show SMILES CCNC1CCS(=O)(=O)c2sc(cc12)S(N)(=O)=O
Show InChI InChI=1S/C9H14N2O4S3/c1-2-11-7-3-4-17(12,13)9-6(7)5-8(16-9)18(10,14)15/h5,7,11H,2-4H2,1H3,(H2,10,14,15)
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0.690n/an/an/an/an/an/an/an/a



Merck Sharp and Dohme-Chibret

Curated by ChEMBL


Assay Description
The equilibrium dissociation constant of the inhibitor-enzyme complex of human Carbonic anhydrase II


J Med Chem 32: 2510-3 (1989)


BindingDB Entry DOI: 10.7270/Q29W0G22
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50041029
PNG
((S)-4-Isobutylamino-7,7-dioxo-4,5,6,7-tetrahydro-7...)
Show SMILES CC(C)CN[C@H]1CCS(=O)(=O)c2sc(cc12)S(N)(=O)=O
Show InChI InChI=1S/C11H18N2O4S3/c1-7(2)6-13-9-3-4-19(14,15)11-8(9)5-10(18-11)20(12,16)17/h5,7,9,13H,3-4,6H2,1-2H3,(H2,12,16,17)/t9-/m0/s1
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0.700n/an/an/an/an/an/an/an/a



Merck Sharp and Dohme-Chibret

Curated by ChEMBL


Assay Description
50% inhibitory concentration against human carbonic anhydrase II (HCA II) after pre-incubation for 4 min at 37 degree C


J Med Chem 32: 2510-3 (1989)


BindingDB Entry DOI: 10.7270/Q29W0G22
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50367851
PNG
(CHEMBL1788291)
Show SMILES CCN[C@H]1CCS(=O)(=O)c2sc(cc12)S(N)(=O)=O |r|
Show InChI InChI=1S/C9H14N2O4S3/c1-2-11-7-3-4-17(12,13)9-6(7)5-8(16-9)18(10,14)15/h5,7,11H,2-4H2,1H3,(H2,10,14,15)/t7-/m0/s1
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0.820n/an/an/an/an/an/an/an/a



Merck Sharp and Dohme-Chibret

Curated by ChEMBL


Assay Description
50% inhibitory concentration against human carbonic anhydrase II (HCA II) after pre-incubation at 3 degree C


J Med Chem 32: 2510-3 (1989)


BindingDB Entry DOI: 10.7270/Q29W0G22
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
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
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))
BDBM50017728
PNG
(7,7-Dioxo-4-propylamino-4,5,6,7-tetrahydro-7lambda...)
Show SMILES CCCNC1CCS(=O)(=O)c2sc(cc12)S(N)(=O)=O
Show InChI InChI=1S/C10H16N2O4S3/c1-2-4-12-8-3-5-18(13,14)10-7(8)6-9(17-10)19(11,15)16/h6,8,12H,2-5H2,1H3,(H2,11,15,16)
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1.10n/an/an/an/an/an/an/an/a



Merck Sharp and Dohme-Chibret

Curated by ChEMBL


Assay Description
The equilibrium dissociation constant of the inhibitor-enzyme complex of human Carbonic anhydrase II


J Med Chem 32: 2510-3 (1989)


BindingDB Entry DOI: 10.7270/Q29W0G22
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
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))
BDBM50017726
PNG
(4-Butylamino-7,7-dioxo-4,5,6,7-tetrahydro-7lambda*...)
Show SMILES CCCCNC1CCS(=O)(=O)c2sc(cc12)S(N)(=O)=O
Show InChI InChI=1S/C11H18N2O4S3/c1-2-3-5-13-9-4-6-19(14,15)11-8(9)7-10(18-11)20(12,16)17/h7,9,13H,2-6H2,1H3,(H2,12,16,17)
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1.80n/an/an/an/an/an/an/an/a



Merck Sharp and Dohme-Chibret

Curated by ChEMBL


Assay Description
The equilibrium dissociation constant of the inhibitor-enzyme complex of human Carbonic anhydrase II


J Med Chem 32: 2510-3 (1989)


BindingDB Entry DOI: 10.7270/Q29W0G22
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
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))
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))
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))
BDBM50017732
PNG
(4-Methylamino-7,7-dioxo-4,5,6,7-tetrahydro-7lambda...)
Show SMILES CNC1CCS(=O)(=O)c2sc(cc12)S(N)(=O)=O
Show InChI InChI=1S/C8H12N2O4S3/c1-10-6-2-3-16(11,12)8-5(6)4-7(15-8)17(9,13)14/h4,6,10H,2-3H2,1H3,(H2,9,13,14)
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2.30n/an/an/an/an/an/an/an/a



Merck Sharp and Dohme-Chibret

Curated by ChEMBL


Assay Description
The equilibrium dissociation constant of the inhibitor-enzyme complex of human Carbonic anhydrase II


J Med Chem 32: 2510-3 (1989)


BindingDB Entry DOI: 10.7270/Q29W0G22
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
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))
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))
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))
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))
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))
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
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))
BDBM50017731
PNG
(4-Amino-7,7-dioxo-4,5,6,7-tetrahydro-7lambda*6*-th...)
Show SMILES NC1CCS(=O)(=O)c2sc(cc12)S(N)(=O)=O
Show InChI InChI=1S/C7H10N2O4S3/c8-5-1-2-15(10,11)7-4(5)3-6(14-7)16(9,12)13/h3,5H,1-2,8H2,(H2,9,12,13)
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3.70n/an/an/an/an/an/an/an/a



Merck Sharp and Dohme-Chibret

Curated by ChEMBL


Assay Description
The equilibrium dissociation constant of the inhibitor-enzyme complex of human Carbonic anhydrase II


J Med Chem 32: 2510-3 (1989)


BindingDB Entry DOI: 10.7270/Q29W0G22
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
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))
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
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
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
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50452418
PNG
(CHEMBL2092886)
Show SMILES NS(=O)(=O)c1cc2[C@@H](O)CCS(=O)(=O)c2s1 |r|
Show InChI InChI=1S/C7H9NO5S3/c8-16(12,13)6-3-4-5(9)1-2-15(10,11)7(4)14-6/h3,5,9H,1-2H2,(H2,8,12,13)/t5-/m0/s1
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6.20n/an/an/an/an/an/an/an/a



Merck Sharp and Dohme-Chibret

Curated by ChEMBL


Assay Description
50% inhibitory concentration against human carbonic anhydrase II (HCA II) after pre-incubation for 4 min at 37 degree C


J Med Chem 32: 2510-3 (1989)


BindingDB Entry DOI: 10.7270/Q29W0G22
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50017727
PNG
((R) 4-Hydroxy-7,7-dioxo-4,5,6,7-tetrahydro-7lambda...)
Show SMILES NS(=O)(=O)c1cc2C(O)CCS(=O)(=O)c2s1
Show InChI InChI=1S/C7H9NO5S3/c8-16(12,13)6-3-4-5(9)1-2-15(10,11)7(4)14-6/h3,5,9H,1-2H2,(H2,8,12,13)
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6.80n/an/an/an/an/an/an/an/a



Merck Sharp and Dohme-Chibret

Curated by ChEMBL


Assay Description
The equilibrium dissociation constant of the inhibitor-enzyme complex of human Carbonic anhydrase II


J Med Chem 32: 2510-3 (1989)


BindingDB Entry DOI: 10.7270/Q29W0G22
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
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
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))
BDBM50017730
PNG
(4-Diethylamino-7,7-dioxo-4,5,6,7-tetrahydro-7lambd...)
Show SMILES CCN(CC)C1CCS(=O)(=O)c2sc(cc12)S(N)(=O)=O
Show InChI InChI=1S/C11H18N2O4S3/c1-3-13(4-2)9-5-6-19(14,15)11-8(9)7-10(18-11)20(12,16)17/h7,9H,3-6H2,1-2H3,(H2,12,16,17)
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9.30n/an/an/an/an/an/an/an/a



Merck Sharp and Dohme-Chibret

Curated by ChEMBL


Assay Description
The equilibrium dissociation constant of the inhibitor-enzyme complex of human Carbonic anhydrase II


J Med Chem 32: 2510-3 (1989)


BindingDB Entry DOI: 10.7270/Q29W0G22
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
Renal dipeptidase


(GUINEA PIG)
BDBM50023962
PNG
(2-[(2,2-Dibromo-cyclopropanecarbonyl)-amino]-hex-2...)
Show SMILES CCC\C=C(/NC(=O)C1CC1(Br)Br)C(O)=O
Show InChI InChI=1S/C10H13Br2NO3/c1-2-3-4-7(9(15)16)13-8(14)6-5-10(6,11)12/h4,6H,2-3,5H2,1H3,(H,13,14)(H,15,16)/b7-4-
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15n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against beta-lactamase renal dipeptidase


J Med Chem 30: 1074-90 (1987)


BindingDB Entry DOI: 10.7270/Q2F47PQC
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50367483
PNG
(CHEMBL1788205)
Show SMILES NS(=O)(=O)c1cc2[C@H](O)CCS(=O)(=O)c2s1 |r|
Show InChI InChI=1S/C7H9NO5S3/c8-16(12,13)6-3-4-5(9)1-2-15(10,11)7(4)14-6/h3,5,9H,1-2H2,(H2,8,12,13)/t5-/m1/s1
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16n/an/an/an/an/an/an/an/a



Merck Sharp and Dohme-Chibret

Curated by ChEMBL


Assay Description
The equilibrium dissociation constant of the inhibitor-enzyme complex of human carbonic anhydrase


J Med Chem 32: 2510-3 (1989)


BindingDB Entry DOI: 10.7270/Q29W0G22
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50452588
PNG
(CHEMBL2092885)
Show SMILES Cl.CCN[C@@H]1CCS(=O)(=O)c2sc(cc12)S(N)(=O)=O |r|
Show InChI InChI=1S/C9H14N2O4S3.ClH/c1-2-11-7-3-4-17(12,13)9-6(7)5-8(16-9)18(10,14)15;/h5,7,11H,2-4H2,1H3,(H2,10,14,15);1H/t7-;/m1./s1
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16n/an/an/an/an/an/an/an/a



Merck Sharp and Dohme-Chibret

Curated by ChEMBL


Assay Description
50% inhibitory concentration against human carbonic anhydrase II (HCA II) after pre-incubation at 3 degree C


J Med Chem 32: 2510-3 (1989)


BindingDB Entry DOI: 10.7270/Q29W0G22
More data for this
Ligand-Target Pair
Renal dipeptidase


(GUINEA PIG)
BDBM50023979
PNG
(2-[(2,2-Dimethyl-cyclopropanecarbonyl)-amino]-7-(3...)
Show SMILES CC1(C)CC1C(=O)N\C(=C/CCCCSc1ncccc1O)C(O)=O
Show InChI InChI=1S/C18H24N2O4S/c1-18(2)11-12(18)15(22)20-13(17(23)24)7-4-3-5-10-25-16-14(21)8-6-9-19-16/h6-9,12,21H,3-5,10-11H2,1-2H3,(H,20,22)(H,23,24)/b13-7-
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20n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against beta-lactamase renal dipeptidase


J Med Chem 30: 1074-90 (1987)


BindingDB Entry DOI: 10.7270/Q2F47PQC
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50012212
PNG
(5-Methylaminomethyl-thieno[2,3-b]thiophene-2-sulfo...)
Show SMILES CNCc1cc2cc(sc2s1)S(N)(=O)=O
Show InChI InChI=1S/C8H10N2O2S3/c1-10-4-6-2-5-3-7(15(9,11)12)14-8(5)13-6/h2-3,10H,4H2,1H3,(H2,9,11,12)
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21n/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))
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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22n/an/an/an/an/an/an/an/a



Merck Sharp and Dohme-Chibret

Curated by ChEMBL


Assay Description
The equilibrium dissociation constant of the inhibitor-enzyme complex of human carbonic anhydrase


J Med Chem 32: 2510-3 (1989)


BindingDB Entry DOI: 10.7270/Q29W0G22
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Renal dipeptidase


(GUINEA PIG)
BDBM50024024
PNG
(2-[(2,2-Dibromo-cyclopropanecarbonyl)-amino]-but-2...)
Show SMILES C\C=C(/NC(=O)C1CC1(Br)Br)C(O)=O
Show InChI InChI=1S/C8H9Br2NO3/c1-2-5(7(13)14)11-6(12)4-3-8(4,9)10/h2,4H,3H2,1H3,(H,11,12)(H,13,14)/b5-2-
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30n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against beta-lactamase renal dipeptidase


J Med Chem 30: 1074-90 (1987)


BindingDB Entry DOI: 10.7270/Q2F47PQC
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50012228
PNG
(5-(tert-Butylamino-methyl)-thieno[2,3-b]thiophene-...)
Show SMILES CC(C)(C)NCc1cc2cc(sc2s1)S(N)(=O)=O
Show InChI InChI=1S/C11H16N2O2S3/c1-11(2,3)13-6-8-4-7-5-9(18(12,14)15)17-10(7)16-8/h4-5,13H,6H2,1-3H3,(H2,12,14,15)
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37n/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
Renal dipeptidase


(GUINEA PIG)
BDBM50023951
PNG
(2-{6-Carboxy-6-[(2,2-dimethyl-cyclopropanecarbonyl...)
Show SMILES CC1(C)CC1C(=O)N\C(=C/CCCCSc1ncccc1C(O)=O)C(O)=O
Show InChI InChI=1S/C19H24N2O5S/c1-19(2)11-13(19)15(22)21-14(18(25)26)8-4-3-5-10-27-16-12(17(23)24)7-6-9-20-16/h6-9,13H,3-5,10-11H2,1-2H3,(H,21,22)(H,23,24)(H,25,26)/b14-8-
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40n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against beta-lactamase renal dipeptidase


J Med Chem 30: 1074-90 (1987)


BindingDB Entry DOI: 10.7270/Q2F47PQC
More data for this
Ligand-Target Pair
Renal dipeptidase


(GUINEA PIG)
BDBM50024072
PNG
(2-[(2,2-Dimethyl-cyclopropanecarbonyl)-amino]-8-et...)
Show SMILES CCOC(=S)SCCCCC\C=C(/NC(=O)C1CC1(C)C)C(O)=O
Show InChI InChI=1S/C17H27NO4S2/c1-4-22-16(23)24-10-8-6-5-7-9-13(15(20)21)18-14(19)12-11-17(12,2)3/h9,12H,4-8,10-11H2,1-3H3,(H,18,19)(H,20,21)/b13-9-
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44n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against beta-lactamase renal dipeptidase


J Med Chem 30: 1074-90 (1987)


BindingDB Entry DOI: 10.7270/Q2F47PQC
More data for this
Ligand-Target Pair
Renal dipeptidase


(GUINEA PIG)
BDBM50023999
PNG
(2-[(2,2-Dimethyl-cyclopropanecarbonyl)-amino]-hept...)
Show SMILES CC1(C)CC1C(=O)N\C(=C/CCCC(O)=O)C(O)=O
Show InChI InChI=1S/C13H19NO5/c1-13(2)7-8(13)11(17)14-9(12(18)19)5-3-4-6-10(15)16/h5,8H,3-4,6-7H2,1-2H3,(H,14,17)(H,15,16)(H,18,19)/b9-5-
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48n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against beta-lactamase renal dipeptidase


J Med Chem 30: 1074-90 (1987)


BindingDB Entry DOI: 10.7270/Q2F47PQC
More data for this
Ligand-Target Pair
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