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Compile Data Set for Download or QSAR

Found 380 hits with Last Name = 'randall' and Initial = 'wc'   
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
Dopamine receptor


(Rattus norvegicus (rat)-RAT-Rattus norvegicus (Rat...)
BDBM50366495
PNG
(CHEMBL1255588)
Show SMILES CC(C)(C)[C@@]1(O)CCN2C[C@@H]3c4ccccc4CCc4cccc([C@H]2C1)c34 |r|
Show InChI InChI=1S/C25H31NO/c1-24(2,3)25(27)13-14-26-16-21-19-9-5-4-7-17(19)11-12-18-8-6-10-20(23(18)21)22(26)15-25/h4-10,21-22,27H,11-16H2,1-3H3/t21-,22-,25-/m1/s1
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0.200n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL




J Med Chem 26: 974-80 (1983)


BindingDB Entry DOI: 10.7270/Q2DR2W2B
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM10882
PNG
(6-ethoxy-1,3-benzothiazole-2-sulfonamide | CHEMBL1...)
Show SMILES CCOc1ccc2nc(sc2c1)S(N)(=O)=O
Show InChI InChI=1S/C9H10N2O3S2/c1-2-14-6-3-4-7-8(5-6)15-9(11-7)16(10,12)13/h3-5H,2H2,1H3,(H2,10,12,13)
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0.490n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro binding to human erythrocyte carbonic anhydrase was determined by fluorescence competition assay employing the fluorescent CA inhibitor dans...


J Med Chem 30: 591-7 (1987)


BindingDB Entry DOI: 10.7270/Q2KW5GMM
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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
adrenergic Alpha2


(BOVINE)
BDBM50021195
PNG
(2-Hydroxy-ethanesulfonic acid (1,3,4,5,6,11b-hexah...)
Show SMILES CN([C@@H]1CCN2CCc3c(oc4ccccc34)[C@@H]2C1)S(=O)(=O)CCO
Show InChI InChI=1S/C18H24N2O4S/c1-19(25(22,23)11-10-21)13-6-8-20-9-7-15-14-4-2-3-5-17(14)24-18(15)16(20)12-13/h2-5,13,16,21H,6-12H2,1H3/t13-,16+/m1/s1
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0.770n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Evaluated for its ability to displace [3H]-clonidine from alpha-2 adrenergic receptor of calf cerebral cortex


J Med Chem 28: 1756-9 (1986)


BindingDB Entry DOI: 10.7270/Q2JW8CWS
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
adrenergic Alpha2


(BOVINE)
BDBM31046
PNG
(3-[4,5-dihydro-1H-imidazol-2-ylmethyl-(4-methylphe...)
Show SMILES Cc1ccc(cc1)N(CC1=NCCN1)c1cccc(O)c1 |t:10|
Show InChI InChI=1S/C17H19N3O/c1-13-5-7-14(8-6-13)20(12-17-18-9-10-19-17)15-3-2-4-16(21)11-15/h2-8,11,21H,9-10,12H2,1H3,(H,18,19)
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0.930n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity against alpha-2 adrenergic receptor from calf cerebral cortex, using [3H]prazosin as the radioligand


J Med Chem 26: 1769-72 (1984)


BindingDB Entry DOI: 10.7270/Q2668DRD
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)
Adrenergic receptor alpha-2


(RAT-NEONATAL RAT-Rattus norvegicus (rat))
BDBM50021195
PNG
(2-Hydroxy-ethanesulfonic acid (1,3,4,5,6,11b-hexah...)
Show SMILES CN([C@@H]1CCN2CCc3c(oc4ccccc34)[C@@H]2C1)S(=O)(=O)CCO
Show InChI InChI=1S/C18H24N2O4S/c1-19(25(22,23)11-10-21)13-6-8-20-9-7-15-14-4-2-3-5-17(14)24-18(15)16(20)12-13/h2-5,13,16,21H,6-12H2,1H3/t13-,16+/m1/s1
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1.10n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was tested for inhibition of human plasma renin


J Med Chem 28: 1756-9 (1986)


BindingDB Entry DOI: 10.7270/Q2JW8CWS
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50024220
PNG
(7-Oxo-6,7-dihydro-5H-thieno[3,2-b]thiopyran-2-sulf...)
Show SMILES NS(=O)(=O)c1cc2SCCC(=O)c2s1
Show InChI InChI=1S/C7H7NO3S3/c8-14(10,11)6-3-5-7(13-6)4(9)1-2-12-5/h3H,1-2H2,(H2,8,10,11)
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1.20n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro inhibition against purified human erythrocyte carbonic anhydrase II was determined (acetozolamide used as control.)


J Med Chem 30: 591-7 (1987)


BindingDB Entry DOI: 10.7270/Q2KW5GMM
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50004551
PNG
(5-Morpholin-4-ylmethyl-thieno[2,3-b]furan-2-sulfon...)
Show SMILES NS(=O)(=O)c1cc2cc(CN3CCOCC3)sc2o1
Show InChI InChI=1S/C11H14N2O4S2/c12-19(14,15)10-6-8-5-9(18-11(8)17-10)7-13-1-3-16-4-2-13/h5-6H,1-4,7H2,(H2,12,14,15)
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1.20n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Compound was evaluated for the inhibition of dansylamide at human carbonic anhydrase II


J Med Chem 35: 3027-33 (1992)


BindingDB Entry DOI: 10.7270/Q2GX49H7
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50003252
PNG
(4-(4-Morpholin-4-ylmethyl-benzenesulfonyl)-thiophe...)
Show SMILES NS(=O)(=O)c1cc(cs1)S(=O)(=O)c1ccc(CN2CCOCC2)cc1
Show InChI InChI=1S/C15H18N2O5S3/c16-25(20,21)15-9-14(11-23-15)24(18,19)13-3-1-12(2-4-13)10-17-5-7-22-8-6-17/h1-4,9,11H,5-8,10H2,(H2,16,20,21)
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1.40n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase II


J Med Chem 35: 3822-31 (1992)


BindingDB Entry DOI: 10.7270/Q2ZG6SV4
More data for this
Ligand-Target Pair
adrenergic Alpha2


(BOVINE)
BDBM50021196
PNG
(2-Hydroxy-ethanesulfonic acid (1,3,4,5,6,11b-hexah...)
Show SMILES CN(C1CCN2CCc3c(oc4ccccc34)C2C1)S(=O)(=O)CCO
Show InChI InChI=1S/C18H24N2O4S/c1-19(25(22,23)11-10-21)13-6-8-20-9-7-15-14-4-2-3-5-17(14)24-18(15)16(20)12-13/h2-5,13,16,21H,6-12H2,1H3
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1.40n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Evaluated for its ability to displace [3H]-clonidine from alpha-2 adrenergic receptor of calf cerebral cortex


J Med Chem 28: 1756-9 (1986)


BindingDB Entry DOI: 10.7270/Q2JW8CWS
More data for this
Ligand-Target Pair
adrenergic Alpha2


(BOVINE)
BDBM50019848
PNG
(2-(2,3-dihydro-1,4-benzodioxin-2-yl)-4,5-dihydro-1...)
Show SMILES C1CN=C(N1)C1COc2ccccc2O1 |c:2|
Show InChI InChI=1S/C11H12N2O2/c1-2-4-9-8(3-1)14-7-10(15-9)11-12-5-6-13-11/h1-4,10H,5-7H2,(H,12,13)
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1.5n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding activity against alpha-2 adrenergic receptor from calf cerebral cortex, using [3H]-clonidine as the radioligand


J Med Chem 26: 1696-701 (1984)


BindingDB Entry DOI: 10.7270/Q2251H67
More data for this
Ligand-Target Pair
Adrenergic receptor alpha-2


(RAT-NEONATAL RAT-Rattus norvegicus (rat))
BDBM50021196
PNG
(2-Hydroxy-ethanesulfonic acid (1,3,4,5,6,11b-hexah...)
Show SMILES CN(C1CCN2CCc3c(oc4ccccc34)C2C1)S(=O)(=O)CCO
Show InChI InChI=1S/C18H24N2O4S/c1-19(25(22,23)11-10-21)13-6-8-20-9-7-15-14-4-2-3-5-17(14)24-18(15)16(20)12-13/h2-5,13,16,21H,6-12H2,1H3
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1.60n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was tested for inhibition of hog kidney renin


J Med Chem 28: 1756-9 (1986)


BindingDB Entry DOI: 10.7270/Q2JW8CWS
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)
Cerebral cortex alpha adrenergic receptor


(BOVINE)
BDBM50027031
PNG
((2-Chloro-phenyl)-(4,5-dihydro-1H-imidazol-2-ylmet...)
Show SMILES Clc1ccccc1NCC1=NCCN1 |t:10|
Show InChI InChI=1S/C10H12ClN3/c11-8-3-1-2-4-9(8)14-7-10-12-5-6-13-10/h1-4,14H,5-7H2,(H,12,13)
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1.80n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL




J Med Chem 26: 1769-72 (1984)


BindingDB Entry DOI: 10.7270/Q2668DRD
More data for this
Ligand-Target Pair
adrenergic Alpha2


(BOVINE)
BDBM50027034
PNG
((4,5-Dihydro-1H-imidazol-2-ylmethyl)-phenyl-p-toly...)
Show SMILES Cc1ccc(cc1)N(CC1=NCCN1)c1ccccc1 |t:10|
Show InChI InChI=1S/C17H19N3/c1-14-7-9-16(10-8-14)20(13-17-18-11-12-19-17)15-5-3-2-4-6-15/h2-10H,11-13H2,1H3,(H,18,19)
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1.80n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity against alpha-2 adrenergic receptor from calf cerebral cortex, using [3H]clonidine as the radioligand


J Med Chem 26: 1769-72 (1984)


BindingDB Entry DOI: 10.7270/Q2668DRD
More data for this
Ligand-Target Pair
Dopamine receptor


(Rattus norvegicus (rat)-RAT-Rattus norvegicus (Rat...)
BDBM21397
PNG
(8-[4-(4-fluorophenyl)-4-keto-butyl]-1-phenyl-1,3,8...)
Show SMILES Fc1ccc(cc1)C(=O)CCCN1CCC2(CC1)N(CNC2=O)c1ccccc1
Show InChI InChI=1S/C23H26FN3O2/c24-19-10-8-18(9-11-19)21(28)7-4-14-26-15-12-23(13-16-26)22(29)25-17-27(23)20-5-2-1-3-6-20/h1-3,5-6,8-11H,4,7,12-17H2,(H,25,29)
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2n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL




J Med Chem 26: 974-80 (1983)


BindingDB Entry DOI: 10.7270/Q2DR2W2B
More data for this
Ligand-Target Pair
Cerebral cortex alpha adrenergic receptor


(BOVINE)
BDBM31046
PNG
(3-[4,5-dihydro-1H-imidazol-2-ylmethyl-(4-methylphe...)
Show SMILES Cc1ccc(cc1)N(CC1=NCCN1)c1cccc(O)c1 |t:10|
Show InChI InChI=1S/C17H19N3O/c1-13-5-7-14(8-6-13)20(12-17-18-9-10-19-17)15-3-2-4-16(21)11-15/h2-8,11,21H,9-10,12H2,1H3,(H,18,19)
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2.10n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity against alpha-2 adrenergic receptor from calf cerebral cortex, using [3H]prazosin as the radioligand


J Med Chem 26: 1769-72 (1984)


BindingDB Entry DOI: 10.7270/Q2668DRD
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))
BDBM50003246
PNG
(4-(3-Dimethylaminomethyl-4-hydroxy-benzenesulfonyl...)
Show SMILES CN(C)Cc1cc(ccc1O)S(=O)(=O)c1coc(c1)S(N)(=O)=O
Show InChI InChI=1S/C13H16N2O6S2/c1-15(2)7-9-5-10(3-4-12(9)16)22(17,18)11-6-13(21-8-11)23(14,19)20/h3-6,8,16H,7H2,1-2H3,(H2,14,19,20)
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2.30n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase II


J Med Chem 35: 3822-31 (1992)


BindingDB Entry DOI: 10.7270/Q2ZG6SV4
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50004553
PNG
(5-{[Bis-(2-methoxy-ethyl)-amino]-methyl}-thieno[2,...)
Show SMILES COCCN(CCOC)Cc1cc2cc(oc2s1)S(N)(=O)=O
Show InChI InChI=1S/C13H20N2O5S2/c1-18-5-3-15(4-6-19-2)9-11-7-10-8-12(22(14,16)17)20-13(10)21-11/h7-8H,3-6,9H2,1-2H3,(H2,14,16,17)
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2.60n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Compound was evaluated for the inhibition of dansylamide at human carbonic anhydrase II


J Med Chem 35: 3027-33 (1992)


BindingDB Entry DOI: 10.7270/Q2GX49H7
More data for this
Ligand-Target Pair
adrenergic Alpha2


(BOVINE)
BDBM50027014
PNG
(1-(3-Chloro-pyridin-2-yl)-4-methyl-piperazine | CH...)
Show SMILES CN1CCN(CC1)c1ncccc1Cl
Show InChI InChI=1S/C10H14ClN3/c1-13-5-7-14(8-6-13)10-9(11)3-2-4-12-10/h2-4H,5-8H2,1H3
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2.70n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding activity against alpha-2 adrenergic receptor from calf cerebral cortex, using [3H]-clonidine as the radioligand


J Med Chem 26: 1696-701 (1984)


BindingDB Entry DOI: 10.7270/Q2251H67
More data for this
Ligand-Target Pair
adrenergic Alpha2


(BOVINE)
BDBM50027027
PNG
(1-(3-Bromo-pyridin-2-yl)-4-methyl-piperazine | CHE...)
Show SMILES CN1CCN(CC1)c1ncccc1Br
Show InChI InChI=1S/C10H14BrN3/c1-13-5-7-14(8-6-13)10-9(11)3-2-4-12-10/h2-4H,5-8H2,1H3
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2.90n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding activity against alpha-2 adrenergic receptor from calf cerebral cortex, using [3H]-clonidine as the radioligand


J Med Chem 26: 1696-701 (1984)


BindingDB Entry DOI: 10.7270/Q2251H67
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50003247
PNG
(4-(4-Morpholin-4-ylmethyl-benzoyl)-thiophene-2-sul...)
Show SMILES NS(=O)(=O)c1cc(cs1)C(=O)c1ccc(CN2CCOCC2)cc1
Show InChI InChI=1S/C16H18N2O4S2/c17-24(20,21)15-9-14(11-23-15)16(19)13-3-1-12(2-4-13)10-18-5-7-22-8-6-18/h1-4,9,11H,5-8,10H2,(H2,17,20,21)
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3.30n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Compound was tested in vitro for binding affinity against human carbonic anhydrase II; (ki*10e-9)


J Med Chem 35: 3822-31 (1992)


BindingDB Entry DOI: 10.7270/Q2ZG6SV4
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50024224
PNG
(7,7-Dioxo-4,5,6,7-tetrahydro-7lambda*6*-thieno[2,3...)
Show SMILES NS(=O)(=O)c1cc2CCCS(=O)(=O)c2s1
Show InChI InChI=1S/C7H9NO4S3/c8-15(11,12)6-4-5-2-1-3-14(9,10)7(5)13-6/h4H,1-3H2,(H2,8,11,12)
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3.30n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro binding to human erythrocyte carbonic anhydrase was determined by fluorescence competition assay employing the fluorescent CA inhibitor dans...


J Med Chem 30: 591-7 (1987)


BindingDB Entry DOI: 10.7270/Q2KW5GMM
More data for this
Ligand-Target Pair
Cerebral cortex alpha adrenergic receptor


(BOVINE)
BDBM50027036
PNG
((4,5-Dihydro-1H-imidazol-2-ylmethyl)-methyl-p-toly...)
Show SMILES CN(CC1=NCCN1)c1ccc(C)cc1 |t:3|
Show InChI InChI=1S/C12H17N3/c1-10-3-5-11(6-4-10)15(2)9-12-13-7-8-14-12/h3-6H,7-9H2,1-2H3,(H,13,14)
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3.30n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL




J Med Chem 26: 1769-72 (1984)


BindingDB Entry DOI: 10.7270/Q2668DRD
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50004556
PNG
(5-[(2-Fluoro-ethylamino)-methyl]-thieno[2,3-b]fura...)
Show SMILES NS(=O)(=O)c1cc2cc(CNCCF)sc2o1
Show InChI InChI=1S/C9H11FN2O3S2/c10-1-2-12-5-7-3-6-4-8(17(11,13)14)15-9(6)16-7/h3-4,12H,1-2,5H2,(H2,11,13,14)
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3.40n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Compound was evaluated for the inhibition of dansylamide at human carbonic anhydrase II


J Med Chem 35: 3027-33 (1992)


BindingDB Entry DOI: 10.7270/Q2GX49H7
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50004554
PNG
(5-{[[2-(2-Methoxy-ethoxy)-ethyl]-(2-methoxy-ethyl)...)
Show SMILES COCCOCCN(CCOC)Cc1cc2cc(oc2s1)S(N)(=O)=O
Show InChI InChI=1S/C15H24N2O6S2/c1-20-5-3-17(4-6-22-8-7-21-2)11-13-9-12-10-14(25(16,18)19)23-15(12)24-13/h9-10H,3-8,11H2,1-2H3,(H2,16,18,19)
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3.60n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Compound was evaluated for the inhibition of dansylamide at human carbonic anhydrase II


J Med Chem 35: 3027-33 (1992)


BindingDB Entry DOI: 10.7270/Q2GX49H7
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50024221
PNG
(4-Oxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulf...)
Show SMILES NS(=O)(=O)c1cc2c(SCCC2=O)s1
Show InChI InChI=1S/C7H7NO3S3/c8-14(10,11)6-3-4-5(9)1-2-12-7(4)13-6/h3H,1-2H2,(H2,8,10,11)
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3.60n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro inhibition against purified human erythrocyte carbonic anhydrase II was determined (acetozolamide used as control.)


J Med Chem 30: 591-7 (1987)


BindingDB Entry DOI: 10.7270/Q2KW5GMM
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)
Histamine H2 receptor


(Cavia porcellus (domestic guinea pig))
BDBM50404821
PNG
(CHEMBL306465)
Show SMILES Nc1ns(=O)nc1NCCCOc1cccc(CN2CCCCC2)c1
Show InChI InChI=1S/C17H25N5O2S/c18-16-17(21-25(23)20-16)19-8-5-11-24-15-7-4-6-14(12-15)13-22-9-2-1-3-10-22/h4,6-7,12H,1-3,5,8-11,13H2,(H2,18,20)(H,19,21)
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4n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro inhibition of Histamine H2 receptor by measuring its ability to block the histamine-stimulated adenylate cyclase of guinea pig hippocampal h...


J Med Chem 25: 207-10 (1982)


BindingDB Entry DOI: 10.7270/Q2HH6M8R
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50003244
PNG
(4-(3-Diethylaminomethyl-4-hydroxy-benzenesulfonyl)...)
Show SMILES CCN(CC)Cc1cc(ccc1O)S(=O)(=O)c1coc(c1)S(N)(=O)=O
Show InChI InChI=1S/C15H20N2O6S2/c1-3-17(4-2)9-11-7-12(5-6-14(11)18)24(19,20)13-8-15(23-10-13)25(16,21)22/h5-8,10,18H,3-4,9H2,1-2H3,(H2,16,21,22)
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4n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase II


J Med Chem 35: 3822-31 (1992)


BindingDB Entry DOI: 10.7270/Q2ZG6SV4
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor


(RAT)
BDBM50017721
PNG
(1-Methyl-4-(5H-dibenzo(a,d)cycloheptenylidene)pipe...)
Show SMILES [#6]-[#7]-1-[#6]-[#6]\[#6](-[#6]-[#6]-1)=[#6]-1/c2ccccc2-[#6]=[#6]-c2ccccc-12 |c:16|
Show InChI InChI=1S/C21H21N/c1-22-14-12-18(13-15-22)21-19-8-4-2-6-16(19)10-11-17-7-3-5-9-20(17)21/h2-11H,12-15H2,1H3
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4n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL




J Med Chem 26: 974-80 (1983)


BindingDB Entry DOI: 10.7270/Q2DR2W2B
More data for this
Ligand-Target Pair
adrenergic Alpha2


(BOVINE)
BDBM50018739
PNG
(1,3,4,5,6,11b-Hexahydro-2H-11-thia-4a-aza-benzo[a]...)
Show SMILES C1CCN2CCc3c(sc4ccccc34)C2C1
Show InChI InChI=1S/C15H17NS/c1-2-7-14-11(5-1)12-8-10-16-9-4-3-6-13(16)15(12)17-14/h1-2,5,7,13H,3-4,6,8-10H2
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4.30n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Affinity to alpha-2 adrenergic receptor by the displacement of [3H]-clonidine from calf cerebral cortex membranes


J Med Chem 31: 641-5 (1988)


BindingDB Entry DOI: 10.7270/Q208649B
More data for this
Ligand-Target Pair
Cerebral cortex alpha adrenergic receptor


(BOVINE)
BDBM50018739
PNG
(1,3,4,5,6,11b-Hexahydro-2H-11-thia-4a-aza-benzo[a]...)
Show SMILES C1CCN2CCc3c(sc4ccccc34)C2C1
Show InChI InChI=1S/C15H17NS/c1-2-7-14-11(5-1)12-8-10-16-9-4-3-6-13(16)15(12)17-14/h1-2,5,7,13H,3-4,6,8-10H2
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4.30n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Affinity to alpha-2 adrenergic receptor by the displacement of [3H]-clonidine from calf cerebral cortex membranes


J Med Chem 31: 641-5 (1988)


BindingDB Entry DOI: 10.7270/Q208649B
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50003246
PNG
(4-(3-Dimethylaminomethyl-4-hydroxy-benzenesulfonyl...)
Show SMILES CN(C)Cc1cc(ccc1O)S(=O)(=O)c1coc(c1)S(N)(=O)=O
Show InChI InChI=1S/C13H16N2O6S2/c1-15(2)7-9-5-10(3-4-12(9)16)22(17,18)11-6-13(21-8-11)23(14,19)20/h3-6,8,16H,7H2,1-2H3,(H2,14,19,20)
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4.90n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL




J Med Chem 35: 3822-31 (1992)


BindingDB Entry DOI: 10.7270/Q2ZG6SV4
More data for this
Ligand-Target Pair
adrenergic Alpha2


(BOVINE)
BDBM50026633
PNG
(1-(3-Fluoro-pyridin-2-yl)-4-methyl-piperazine | CH...)
Show SMILES CN1CCN(CC1)c1ncccc1F
Show InChI InChI=1S/C10H14FN3/c1-13-5-7-14(8-6-13)10-9(11)3-2-4-12-10/h2-4H,5-8H2,1H3
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5n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding activity against alpha-2 adrenergic receptor from calf cerebral cortex, using [3H]-clonidine as the radioligand


J Med Chem 26: 1696-701 (1984)


BindingDB Entry DOI: 10.7270/Q2251H67
More data for this
Ligand-Target Pair
Cerebral cortex alpha adrenergic receptor


(BOVINE)
BDBM50027034
PNG
((4,5-Dihydro-1H-imidazol-2-ylmethyl)-phenyl-p-toly...)
Show SMILES Cc1ccc(cc1)N(CC1=NCCN1)c1ccccc1 |t:10|
Show InChI InChI=1S/C17H19N3/c1-14-7-9-16(10-8-14)20(13-17-18-11-12-19-17)15-5-3-2-4-6-15/h2-10H,11-13H2,1H3,(H,18,19)
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5.60n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL




J Med Chem 26: 1769-72 (1984)


BindingDB Entry DOI: 10.7270/Q2668DRD
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
Histamine H2 receptor


(Cavia porcellus (domestic guinea pig))
BDBM50404823
PNG
(CHEMBL63299)
Show SMILES CN(C)Cc1ccc(CSCCNC2=NS(=O)(=O)NC2=N)o1 |t:13|
Show InChI InChI=1S/C12H19N5O3S2/c1-17(2)7-9-3-4-10(20-9)8-21-6-5-14-12-11(13)15-22(18,19)16-12/h3-4H,5-8H2,1-2H3,(H2,13,15)(H,14,16)
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6.30n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro inhibition of Histamine H2 receptor by measuring its ability to block the histamine-stimulated adenylate cyclase of guinea pig hippocampal h...


J Med Chem 25: 207-10 (1982)


BindingDB Entry DOI: 10.7270/Q2HH6M8R
More data for this
Ligand-Target Pair
Histamine H2 receptor


(Cavia porcellus (domestic guinea pig))
BDBM50404822
PNG
(CHEMBL8982)
Show SMILES CN(C)Cc1ccc(CSCCNc2ns(=O)nc2N)o1
Show InChI InChI=1S/C12H19N5O2S2/c1-17(2)7-9-3-4-10(19-9)8-20-6-5-14-12-11(13)15-21(18)16-12/h3-4H,5-8H2,1-2H3,(H2,13,15)(H,14,16)
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6.30n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro inhibition of Histamine H2 receptor by measuring its ability to block the histamine-stimulated adenylate cyclase of guinea pig hippocampal h...


J Med Chem 25: 207-10 (1982)


BindingDB Entry DOI: 10.7270/Q2HH6M8R
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50003245
PNG
(4-[4-(Isobutylamino-methyl)-benzenesulfonyl]-thiop...)
Show SMILES CC(C)CNCc1ccc(cc1)S(=O)(=O)c1csc(c1)S(N)(=O)=O
Show InChI InChI=1S/C15H20N2O4S3/c1-11(2)8-17-9-12-3-5-13(6-4-12)23(18,19)14-7-15(22-10-14)24(16,20)21/h3-7,10-11,17H,8-9H2,1-2H3,(H2,16,20,21)
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6.5n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Compound was tested in vitro for binding affinity against human carbonic anhydrase II; (ki*10e-9)


J Med Chem 35: 3822-31 (1992)


BindingDB Entry DOI: 10.7270/Q2ZG6SV4
More data for this
Ligand-Target Pair
Dopamine receptor


(Rattus norvegicus (rat)-RAT-Rattus norvegicus (Rat...)
BDBM50026964
PNG
(9-Bromo-11-(1-methyl-piperidin-4-ylidene)-11H-benz...)
Show SMILES [#6]-[#7]-1-[#6]-[#6]\[#6](-[#6]-[#6]-1)=[#6]-1/c2cccn2-[#6]=[#6]-c2ccc(Br)cc-12 |c:15|
Show InChI InChI=1S/C19H19BrN2/c1-21-10-6-15(7-11-21)19-17-13-16(20)5-4-14(17)8-12-22-9-2-3-18(19)22/h2-5,8-9,12-13H,6-7,10-11H2,1H3
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6.60n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL




J Med Chem 26: 974-80 (1983)


BindingDB Entry DOI: 10.7270/Q2DR2W2B
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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6.70n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro inhibition against purified human erythrocyte carbonic anhydrase II was determined (acetozolamide used as control.)


J Med Chem 30: 591-7 (1987)


BindingDB Entry DOI: 10.7270/Q2KW5GMM
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
Dopamine receptor


(Rattus norvegicus (rat)-RAT-Rattus norvegicus (Rat...)
BDBM50026968
PNG
(9-Chloro-11-(1-methyl-piperidin-4-ylidene)-11H-ben...)
Show SMILES [#6]-[#7]-1-[#6]-[#6]\[#6](-[#6]-[#6]-1)=[#6]-1/c2cccn2-[#6]=[#6]-c2ccc(Cl)cc-12 |c:15|
Show InChI InChI=1S/C19H19ClN2/c1-21-10-6-15(7-11-21)19-17-13-16(20)5-4-14(17)8-12-22-9-2-3-18(19)22/h2-5,8-9,12-13H,6-7,10-11H2,1H3
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6.80n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL




J Med Chem 26: 974-80 (1983)


BindingDB Entry DOI: 10.7270/Q2DR2W2B
More data for this
Ligand-Target Pair
Dopamine receptor


(Rattus norvegicus (rat)-RAT-Rattus norvegicus (Rat...)
BDBM50026964
PNG
(9-Bromo-11-(1-methyl-piperidin-4-ylidene)-11H-benz...)
Show SMILES [#6]-[#7]-1-[#6]-[#6]\[#6](-[#6]-[#6]-1)=[#6]-1/c2cccn2-[#6]=[#6]-c2ccc(Br)cc-12 |c:15|
Show InChI InChI=1S/C19H19BrN2/c1-21-10-6-15(7-11-21)19-17-13-16(20)5-4-14(17)8-12-22-9-2-3-18(19)22/h2-5,8-9,12-13H,6-7,10-11H2,1H3
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7n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL




J Med Chem 26: 974-80 (1983)


BindingDB Entry DOI: 10.7270/Q2DR2W2B
More data for this
Ligand-Target Pair
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