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Compile Data Set for Download or QSAR

Found 2774 hits with Last Name = 'poulsen' and Initial = 'a'   
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 12


(Homo sapiens (Human))
BDBM10860
PNG
(4-(aminomethyl)benzene-1-sulfonamide | CHEMBL419 |...)
Show SMILES NCc1ccc(cc1)S(N)(=O)=O
Show InChI InChI=1S/C7H10N2O2S/c8-5-6-1-3-7(4-2-6)12(9,10)11/h1-4H,5,8H2,(H2,9,10,11)
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0.300n/an/an/an/an/an/an/an/a



Griffith University

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 12 catalytic domain preincubated for 15 mins by stopped flow CO2 hydration assay


Bioorg Med Chem 20: 2392-404 (2012)


Article DOI: 10.1016/j.bmc.2012.01.052
BindingDB Entry DOI: 10.7270/Q22B8ZGK
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM10860
PNG
(4-(aminomethyl)benzene-1-sulfonamide | CHEMBL419 |...)
Show SMILES NCc1ccc(cc1)S(N)(=O)=O
Show InChI InChI=1S/C7H10N2O2S/c8-5-6-1-3-7(4-2-6)12(9,10)11/h1-4H,5,8H2,(H2,9,10,11)
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0.300n/an/an/an/an/an/an/an/a



Griffith University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CA12 by stopped flow CO2 hydration assay


J Med Chem 53: 2913-26 (2010)


Article DOI: 10.1021/jm901888x
BindingDB Entry DOI: 10.7270/Q2DN460W
More data for this
Ligand-Target Pair
Histone deacetylase 4


(Homo sapiens (Human))
BDBM29589
PNG
(Faridak | LBH-589 | LBH-589B | Panobinostat)
Show SMILES Cc1[nH]c2ccccc2c1CCNCc1ccc(\C=C\C(=O)NO)cc1
Show InChI InChI=1S/C21H23N3O2/c1-15-18(19-4-2-3-5-20(19)23-15)12-13-22-14-17-8-6-16(7-9-17)10-11-21(25)24-26/h2-11,22-23,26H,12-14H2,1H3,(H,24,25)/b11-10+
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0.600n/an/an/an/an/an/an/an/a



S*BIO Pte Ltd.

Curated by ChEMBL


Assay Description
Competitive inhibition of HDAC4 using KI-104 as substrate by fluorescence assay


J Med Chem 54: 4694-720 (2011)


Article DOI: 10.1021/jm2003552
BindingDB Entry DOI: 10.7270/Q29S1RD6
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM29589
PNG
(Faridak | LBH-589 | LBH-589B | Panobinostat)
Show SMILES Cc1[nH]c2ccccc2c1CCNCc1ccc(\C=C\C(=O)NO)cc1
Show InChI InChI=1S/C21H23N3O2/c1-15-18(19-4-2-3-5-20(19)23-15)12-13-22-14-17-8-6-16(7-9-17)10-11-21(25)24-26/h2-11,22-23,26H,12-14H2,1H3,(H,24,25)/b11-10+
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0.700n/an/an/an/an/an/an/an/a



S*BIO Pte Ltd.

Curated by ChEMBL


Assay Description
Competitive inhibition of HDAC6 using KI-104 as substrate by fluorescence assay


J Med Chem 54: 4694-720 (2011)


Article DOI: 10.1021/jm2003552
BindingDB Entry DOI: 10.7270/Q29S1RD6
More data for this
Ligand-Target Pair
Histone deacetylase 5


(Homo sapiens (Human))
BDBM29589
PNG
(Faridak | LBH-589 | LBH-589B | Panobinostat)
Show SMILES Cc1[nH]c2ccccc2c1CCNCc1ccc(\C=C\C(=O)NO)cc1
Show InChI InChI=1S/C21H23N3O2/c1-15-18(19-4-2-3-5-20(19)23-15)12-13-22-14-17-8-6-16(7-9-17)10-11-21(25)24-26/h2-11,22-23,26H,12-14H2,1H3,(H,24,25)/b11-10+
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0.700n/an/an/an/an/an/an/an/a



S*BIO Pte Ltd.

Curated by ChEMBL


Assay Description
Competitive inhibition of HDAC5 using KI-104 as substrate by fluorescence assay


J Med Chem 54: 4694-720 (2011)


Article DOI: 10.1021/jm2003552
BindingDB Entry DOI: 10.7270/Q29S1RD6
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50053947
PNG
(2-(4-Methylamino-1-phenyl-1H-pyrazolo[3,4-d]pyrimi...)
Show SMILES CCCCC(Sc1nc(NC)c2cnn(-c3ccccc3)c2n1)C(N)=O
Show InChI InChI=1S/C18H22N6OS/c1-3-4-10-14(15(19)25)26-18-22-16(20-2)13-11-21-24(17(13)23-18)12-8-6-5-7-9-12/h5-9,11,14H,3-4,10H2,1-2H3,(H2,19,25)(H,20,22,23)
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0.740n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of A1 agonist (R)-[3H]-N 6-(phenylisopropyl) adenosine binding to membranes from rat whole brain


Bioorg Med Chem Lett 6: 357-360 (1996)


Article DOI: 10.1016/0960-894X(96)00027-3
BindingDB Entry DOI: 10.7270/Q2HQ3ZWW
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50053947
PNG
(2-(4-Methylamino-1-phenyl-1H-pyrazolo[3,4-d]pyrimi...)
Show SMILES CCCCC(Sc1nc(NC)c2cnn(-c3ccccc3)c2n1)C(N)=O
Show InChI InChI=1S/C18H22N6OS/c1-3-4-10-14(15(19)25)26-18-22-16(20-2)13-11-21-24(17(13)23-18)12-8-6-5-7-9-12/h5-9,11,14H,3-4,10H2,1-2H3,(H2,19,25)(H,20,22,23)
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0.745n/an/an/an/an/an/an/an/a



AstraZeneca R&D Griffith University

Curated by ChEMBL


Assay Description
Displacement of [3H]-N6-PIA binding from A1 receptor in whole rat brain membranes


Bioorg Med Chem Lett 11: 191-3 (2001)


BindingDB Entry DOI: 10.7270/Q23F4NW2
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50053947
PNG
(2-(4-Methylamino-1-phenyl-1H-pyrazolo[3,4-d]pyrimi...)
Show SMILES CCCCC(Sc1nc(NC)c2cnn(-c3ccccc3)c2n1)C(N)=O
Show InChI InChI=1S/C18H22N6OS/c1-3-4-10-14(15(19)25)26-18-22-16(20-2)13-11-21-24(17(13)23-18)12-8-6-5-7-9-12/h5-9,11,14H,3-4,10H2,1-2H3,(H2,19,25)(H,20,22,23)
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0.745n/an/an/an/an/an/an/an/a



Griffith University

Curated by ChEMBL


Assay Description
Displacement of [3H]-N6-PIA from Adenosine A1 receptor from rat whole brain


J Med Chem 39: 4156-61 (1996)


Article DOI: 10.1021/jm960052s
BindingDB Entry DOI: 10.7270/Q29Z9404
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM50092612
PNG
(CHEMBL3586274)
Show SMILES NS(=O)(=O)CCNC(=O)C(\Cc1ccc(O)c(Br)c1)=N\O
Show InChI InChI=1S/C11H14BrN3O5S/c12-8-5-7(1-2-10(8)16)6-9(15-18)11(17)14-3-4-21(13,19)20/h1-2,5,16,18H,3-4,6H2,(H,14,17)(H2,13,19,20)/b15-9+
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0.790n/an/an/an/an/an/an/an/a



Griffith University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant carbonic anhydrase 12 expressed in Escherichia coli BL21 (DE3) by stopped-flow CO2 hydration assay


J Med Chem 59: 5462-70 (2016)


BindingDB Entry DOI: 10.7270/Q2TF0084
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50053941
PNG
(2-(4-Amino-1-phenyl-1H-pyrazolo[3,4-d]pyrimidin-6-...)
Show SMILES CCCCC(Sc1nc(N)c2cnn(-c3ccccc3)c2n1)C(N)=O
Show InChI InChI=1S/C17H20N6OS/c1-2-3-9-13(15(19)24)25-17-21-14(18)12-10-20-23(16(12)22-17)11-7-5-4-6-8-11/h4-8,10,13H,2-3,9H2,1H3,(H2,19,24)(H2,18,21,22)
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0.939n/an/an/an/an/an/an/an/a



Griffith University

Curated by ChEMBL


Assay Description
Displacement of [3H]-N6-PIA from Adenosine A1 receptor from rat whole brain


J Med Chem 39: 4156-61 (1996)


Article DOI: 10.1021/jm960052s
BindingDB Entry DOI: 10.7270/Q29Z9404
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM50028265
PNG
(CHEMBL3342252)
Show SMILES COC(=O)[C@@H]1C[C@H](CN1S(=O)(=O)[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O)OS(N)(=O)=O |r|
Show InChI InChI=1/C20H30N2O16S2/c1-9(23)33-8-15-16(34-10(2)24)17(35-11(3)25)18(36-12(4)26)20(37-15)39(28,29)22-7-13(38-40(21,30)31)6-14(22)19(27)32-5/h13-18,20H,6-8H2,1-5H3,(H2,21,30,31)/t13-,14+,15-,16-,17+,18-,20+/s2
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1n/an/an/an/an/an/an/an/a



Griffith University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant carbonic anhydrase 12 by stopped-flow CO2 hydration assay


J Med Chem 57: 8635-45 (2014)


Article DOI: 10.1021/jm5012935
BindingDB Entry DOI: 10.7270/Q2QF8VFT
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM50028265
PNG
(CHEMBL3342252)
Show SMILES COC(=O)[C@@H]1C[C@H](CN1S(=O)(=O)[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O)OS(N)(=O)=O |r|
Show InChI InChI=1/C20H30N2O16S2/c1-9(23)33-8-15-16(34-10(2)24)17(35-11(3)25)18(36-12(4)26)20(37-15)39(28,29)22-7-13(38-40(21,30)31)6-14(22)19(27)32-5/h13-18,20H,6-8H2,1-5H3,(H2,21,30,31)/t13-,14+,15-,16-,17+,18-,20+/s2
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1n/an/an/an/an/an/an/an/a



University of Florida

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CA12 expressed in Escherichia coli by stopped flow CO2 hydration assay


J Med Chem 58: 6630-8 (2015)


BindingDB Entry DOI: 10.7270/Q24F1SHZ
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM50028308
PNG
(CHEMBL3342254)
Show SMILES NS(=O)(=O)OCCCNS(=O)(=O)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O |r|
Show InChI InChI=1/C9H20N2O10S2/c10-23(18,19)20-3-1-2-11-22(16,17)9-8(15)7(14)6(13)5(4-12)21-9/h5-9,11-15H,1-4H2,(H2,10,18,19)/t5-,6-,7+,8-,9+/s2
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1n/an/an/an/an/an/an/an/a



Griffith University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant carbonic anhydrase 12 by stopped-flow CO2 hydration assay


J Med Chem 57: 8635-45 (2014)


Article DOI: 10.1021/jm5012935
BindingDB Entry DOI: 10.7270/Q2QF8VFT
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM12916
PNG
(CHEMBL386542 | N-(Prop-2-ynyl)-4-sulfamoylbenzamid...)
Show SMILES NS(=O)(=O)c1ccc(cc1)C(=O)NCC#C
Show InChI InChI=1S/C10H10N2O3S/c1-2-7-12-10(13)8-3-5-9(6-4-8)16(11,14)15/h1,3-6H,7H2,(H,12,13)(H2,11,14,15)
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1n/an/an/an/an/an/an/an/a



Griffith University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CA12 by CO2 hydration assay


Bioorg Med Chem Lett 17: 987-92 (2007)


Article DOI: 10.1016/j.bmcl.2006.11.046
BindingDB Entry DOI: 10.7270/Q2JD4XMG
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM12941
PNG
(4-({[4-(Aminosulfonyl)benzoyl]oxy}methyl-1-(beta-D...)
Show SMILES NS(=O)(=O)c1ccc(cc1)C(=O)OCc1cn(nn1)[C@@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O
Show InChI InChI=1S/C22H30N4O14S/c23-41(35,36)11-3-1-9(2-4-11)21(34)37-8-10-5-26(25-24-10)20-17(32)16(31)19(13(7-28)38-20)40-22-18(33)15(30)14(29)12(6-27)39-22/h1-5,12-20,22,27-33H,6-8H2,(H2,23,35,36)/t12-,13-,14-,15+,16-,17-,18-,19-,20-,22-/m1/s1
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1n/an/an/an/an/an/an/an/a



Griffith University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CA12 by CO2 hydration assay


Bioorg Med Chem Lett 17: 987-92 (2007)


Article DOI: 10.1016/j.bmcl.2006.11.046
BindingDB Entry DOI: 10.7270/Q2JD4XMG
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50053943
PNG
(2-(4-Amino-1-phenyl-1H-pyrazolo[3,4-d]pyrimidin-6-...)
Show SMILES CCCC(Sc1nc(N)c2cnn(-c3ccccc3)c2n1)C(N)=O
Show InChI InChI=1S/C16H18N6OS/c1-2-6-12(14(18)23)24-16-20-13(17)11-9-19-22(15(11)21-16)10-7-4-3-5-8-10/h3-5,7-9,12H,2,6H2,1H3,(H2,18,23)(H2,17,20,21)
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1.08n/an/an/an/an/an/an/an/a



Griffith University

Curated by ChEMBL


Assay Description
Displacement of [3H]-N6-PIA from Adenosine A1 receptor from rat whole brain


J Med Chem 39: 4156-61 (1996)


Article DOI: 10.1021/jm960052s
BindingDB Entry DOI: 10.7270/Q29Z9404
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM50200451
PNG
(4-sulfamoyl-benzoic acid 1-((2S,3S,4R,5R)-3,4,5-tr...)
Show SMILES NS(=O)(=O)c1ccc(cc1)C(=O)OCc1cn(nn1)[C@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O
Show InChI InChI=1S/C15H18N4O8S/c16-28(24,25)10-3-1-8(2-4-10)15(23)27-6-9-5-19(18-17-9)14-13(22)12(21)11(20)7-26-14/h1-5,11-14,20-22H,6-7H2,(H2,16,24,25)/t11-,12-,13+,14+/m1/s1
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1.10n/an/an/an/an/an/an/an/a



Griffith University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CA12 by CO2 hydration assay


Bioorg Med Chem Lett 17: 987-92 (2007)


Article DOI: 10.1016/j.bmcl.2006.11.046
BindingDB Entry DOI: 10.7270/Q2JD4XMG
More data for this
Ligand-Target Pair
Histone deacetylase 9


(Homo sapiens (Human))
BDBM29589
PNG
(Faridak | LBH-589 | LBH-589B | Panobinostat)
Show SMILES Cc1[nH]c2ccccc2c1CCNCc1ccc(\C=C\C(=O)NO)cc1
Show InChI InChI=1S/C21H23N3O2/c1-15-18(19-4-2-3-5-20(19)23-15)12-13-22-14-17-8-6-16(7-9-17)10-11-21(25)24-26/h2-11,22-23,26H,12-14H2,1H3,(H,24,25)/b11-10+
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1.20n/an/an/an/an/an/an/an/a



S*BIO Pte Ltd.

Curated by ChEMBL


Assay Description
Competitive inhibition of HDAC9 using KI-104 as substrate by fluorescence assay


J Med Chem 54: 4694-720 (2011)


Article DOI: 10.1021/jm2003552
BindingDB Entry DOI: 10.7270/Q29S1RD6
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50053944
PNG
(2-(4-Amino-1-phenyl-1H-pyrazolo[3,4-d]pyrimidin-6-...)
Show SMILES CCC(Sc1nc(N)c2cnn(-c3ccccc3)c2n1)C(N)=O
Show InChI InChI=1S/C15H16N6OS/c1-2-11(13(17)22)23-15-19-12(16)10-8-18-21(14(10)20-15)9-6-4-3-5-7-9/h3-8,11H,2H2,1H3,(H2,17,22)(H2,16,19,20)
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1.56n/an/an/an/an/an/an/an/a



Griffith University

Curated by ChEMBL


Assay Description
Displacement of [3H]-N6-PIA from Adenosine A1 receptor from rat whole brain


J Med Chem 39: 4156-61 (1996)


Article DOI: 10.1021/jm960052s
BindingDB Entry DOI: 10.7270/Q29Z9404
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM50372664
PNG
(CHEMBL273046)
Show SMILES CC(=O)OC[C@H]1O[C@@H]([C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O)n1cc(nn1)-c1ccc(cc1)S(N)(=O)=O
Show InChI InChI=1S/C22H26N4O11S/c1-11(27)33-10-18-19(34-12(2)28)20(35-13(3)29)21(36-14(4)30)22(37-18)26-9-17(24-25-26)15-5-7-16(8-6-15)38(23,31)32/h5-9,18-22H,10H2,1-4H3,(H2,23,31,32)/t18-,19-,20+,21+,22+/m1/s1
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1.60n/an/an/an/an/an/an/an/a



Griffith University

Curated by ChEMBL


Assay Description
Inhibition of human cloned CA1 by CO2 hydration method


J Med Chem 51: 1945-53 (2008)


Article DOI: 10.1021/jm701426t
BindingDB Entry DOI: 10.7270/Q28P61CM
More data for this
Ligand-Target Pair
Carbonic anhydrase 7


(Homo sapiens (Human))
BDBM50092612
PNG
(CHEMBL3586274)
Show SMILES NS(=O)(=O)CCNC(=O)C(\Cc1ccc(O)c(Br)c1)=N\O
Show InChI InChI=1S/C11H14BrN3O5S/c12-8-5-7(1-2-10(8)16)6-9(15-18)11(17)14-3-4-21(13,19)20/h1-2,5,16,18H,3-4,6H2,(H,14,17)(H2,13,19,20)/b15-9+
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1.70n/an/an/an/an/an/an/an/a



Griffith University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant carbonic anhydrase 7 expressed in Escherichia coli BL21 (DE3) by stopped-flow CO2 hydration assay


J Med Chem 59: 5462-70 (2016)


BindingDB Entry DOI: 10.7270/Q2TF0084
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50118192
PNG
(CHEMBL3613286)
Show SMILES NS(=O)(=O)c1ccc(cc1)-c1cn(nn1)[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H](O)[C@H]1O |r|
Show InChI InChI=1/C14H19N4O10PS/c15-30(25,26)8-3-1-7(2-4-8)9-5-18(17-16-9)14-13(21)12(20)11(19)10(28-14)6-27-29(22,23)24/h1-5,10-14,19-21H,6H2,(H2,15,25,26)(H2,22,23,24)/t10-,11-,12+,13-,14-/s2
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1.80n/an/an/an/an/an/an/an/a



Griffith University

Curated by ChEMBL


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


J Med Chem 58: 7580-90 (2015)


BindingDB Entry DOI: 10.7270/Q2QC0591
More data for this
Ligand-Target Pair
Histone deacetylase 2


(Homo sapiens (Human))
BDBM29589
PNG
(Faridak | LBH-589 | LBH-589B | Panobinostat)
Show SMILES Cc1[nH]c2ccccc2c1CCNCc1ccc(\C=C\C(=O)NO)cc1
Show InChI InChI=1S/C21H23N3O2/c1-15-18(19-4-2-3-5-20(19)23-15)12-13-22-14-17-8-6-16(7-9-17)10-11-21(25)24-26/h2-11,22-23,26H,12-14H2,1H3,(H,24,25)/b11-10+
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1.90n/an/an/an/an/an/an/an/a



S*BIO Pte Ltd.

Curated by ChEMBL


Assay Description
Competitive inhibition of HDAC2 using KI-104 as substrate by fluorescence assay


J Med Chem 54: 4694-720 (2011)


Article DOI: 10.1021/jm2003552
BindingDB Entry DOI: 10.7270/Q29S1RD6
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (Human))
BDBM50028268
PNG
(CHEMBL3342249)
Show SMILES CC(=O)OC[C@H]1O[C@H]([C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O)S(=O)(=O)NCCCCCCOS(N)(=O)=O |r|
Show InChI InChI=1/C20H34N2O14S2/c1-12(23)31-11-16-17(33-13(2)24)18(34-14(3)25)19(35-15(4)26)20(36-16)37(27,28)22-9-7-5-6-8-10-32-38(21,29)30/h16-20,22H,5-11H2,1-4H3,(H2,21,29,30)/t16-,17-,18+,19-,20+/s2
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2n/an/an/an/an/an/an/an/a



Griffith University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant carbonic anhydrase 9 by stopped-flow CO2 hydration assay


J Med Chem 57: 8635-45 (2014)


Article DOI: 10.1021/jm5012935
BindingDB Entry DOI: 10.7270/Q2QF8VFT
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (Human))
BDBM50028265
PNG
(CHEMBL3342252)
Show SMILES COC(=O)[C@@H]1C[C@H](CN1S(=O)(=O)[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O)OS(N)(=O)=O |r|
Show InChI InChI=1/C20H30N2O16S2/c1-9(23)33-8-15-16(34-10(2)24)17(35-11(3)25)18(36-12(4)26)20(37-15)39(28,29)22-7-13(38-40(21,30)31)6-14(22)19(27)32-5/h13-18,20H,6-8H2,1-5H3,(H2,21,30,31)/t13-,14+,15-,16-,17+,18-,20+/s2
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2n/an/an/an/an/an/an/an/a



University of Florida

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CA9 expressed in Escherichia coli by stopped flow CO2 hydration assay


J Med Chem 58: 6630-8 (2015)


BindingDB Entry DOI: 10.7270/Q24F1SHZ
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (Human))
BDBM50028267
PNG
(CHEMBL3342250)
Show SMILES CC(=O)OC[C@H]1O[C@H]([C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O)S(=O)(=O)N1CCC(CC1)OS(N)(=O)=O |r|
Show InChI InChI=1/C19H30N2O14S2/c1-10(22)30-9-15-16(31-11(2)23)17(32-12(3)24)18(33-13(4)25)19(34-15)36(26,27)21-7-5-14(6-8-21)35-37(20,28)29/h14-19H,5-9H2,1-4H3,(H2,20,28,29)/t15-,16-,17+,18-,19+/s2
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2n/an/an/an/an/an/an/an/a



University of Florida

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CA9 expressed in Escherichia coli by stopped flow CO2 hydration assay


J Med Chem 58: 6630-8 (2015)


BindingDB Entry DOI: 10.7270/Q24F1SHZ
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (Human))
BDBM50028308
PNG
(CHEMBL3342254)
Show SMILES NS(=O)(=O)OCCCNS(=O)(=O)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O |r|
Show InChI InChI=1/C9H20N2O10S2/c10-23(18,19)20-3-1-2-11-22(16,17)9-8(15)7(14)6(13)5(4-12)21-9/h5-9,11-15H,1-4H2,(H2,10,18,19)/t5-,6-,7+,8-,9+/s2
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2n/an/an/an/an/an/an/an/a



Griffith University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant carbonic anhydrase 9 by stopped-flow CO2 hydration assay


J Med Chem 57: 8635-45 (2014)


Article DOI: 10.1021/jm5012935
BindingDB Entry DOI: 10.7270/Q2QF8VFT
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (Human))
BDBM50108106
PNG
(CHEMBL3601602)
Show SMILES CC(=O)OC[C@H]1O[C@H]([C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O)S(=O)(=O)NCCCCCOS(N)(=O)=O |r|
Show InChI InChI=1/C19H32N2O14S2/c1-11(22)30-10-15-16(32-12(2)23)17(33-13(3)24)18(34-14(4)25)19(35-15)36(26,27)21-8-6-5-7-9-31-37(20,28)29/h15-19,21H,5-10H2,1-4H3,(H2,20,28,29)/t15-,16-,17+,18-,19+/s2
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2n/an/an/an/an/an/an/an/a



University of Florida

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CA9 expressed in Escherichia coli by stopped flow CO2 hydration assay


J Med Chem 58: 6630-8 (2015)


BindingDB Entry DOI: 10.7270/Q24F1SHZ
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (Human))
BDBM50028267
PNG
(CHEMBL3342250)
Show SMILES CC(=O)OC[C@H]1O[C@H]([C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O)S(=O)(=O)N1CCC(CC1)OS(N)(=O)=O |r|
Show InChI InChI=1/C19H30N2O14S2/c1-10(22)30-9-15-16(31-11(2)23)17(32-12(3)24)18(33-13(4)25)19(34-15)36(26,27)21-7-5-14(6-8-21)35-37(20,28)29/h14-19H,5-9H2,1-4H3,(H2,20,28,29)/t15-,16-,17+,18-,19+/s2
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2n/an/an/an/an/an/an/an/a



Griffith University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant carbonic anhydrase 9 by stopped-flow CO2 hydration assay


J Med Chem 57: 8635-45 (2014)


Article DOI: 10.1021/jm5012935
BindingDB Entry DOI: 10.7270/Q2QF8VFT
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM10870
PNG
(2-N-(4-aminobenzene)-1,3,4-thiadiazole-2,5-disulfo...)
Show SMILES Nc1ccc(cc1)S(=O)(=O)Nc1nnc(s1)S(N)(=O)=O
Show InChI InChI=1S/C8H9N5O4S3/c9-5-1-3-6(4-2-5)20(16,17)13-7-11-12-8(18-7)19(10,14)15/h1-4H,9H2,(H,11,13)(H2,10,14,15)
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2n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of human recombinant carbonic anhydrase 2 by stopped-flow CO2 hydration assay


Bioorg Med Chem 23: 526-31 (2015)


Article DOI: 10.1016/j.bmc.2014.12.009
BindingDB Entry DOI: 10.7270/Q20K2B62
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Carbonic anhydrase 9


(Homo sapiens (Human))
BDBM50028265
PNG
(CHEMBL3342252)
Show SMILES COC(=O)[C@@H]1C[C@H](CN1S(=O)(=O)[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O)OS(N)(=O)=O |r|
Show InChI InChI=1/C20H30N2O16S2/c1-9(23)33-8-15-16(34-10(2)24)17(35-11(3)25)18(36-12(4)26)20(37-15)39(28,29)22-7-13(38-40(21,30)31)6-14(22)19(27)32-5/h13-18,20H,6-8H2,1-5H3,(H2,21,30,31)/t13-,14+,15-,16-,17+,18-,20+/s2
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2n/an/an/an/an/an/an/an/a



Griffith University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant carbonic anhydrase 9 by stopped-flow CO2 hydration assay


J Med Chem 57: 8635-45 (2014)


Article DOI: 10.1021/jm5012935
BindingDB Entry DOI: 10.7270/Q2QF8VFT
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (Human))
BDBM50028271
PNG
(CHEMBL3342257)
Show SMILES NS(=O)(=O)O[C@@H]1CCN(C1)S(=O)(=O)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O |r|
Show InChI InChI=1/C10H20N2O10S2/c11-24(19,20)22-5-1-2-12(3-5)23(17,18)10-9(16)8(15)7(14)6(4-13)21-10/h5-10,13-16H,1-4H2,(H2,11,19,20)/t5-,6-,7-,8+,9-,10+/s2
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2n/an/an/an/an/an/an/an/a



Griffith University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant carbonic anhydrase 9 by stopped-flow CO2 hydration assay


J Med Chem 57: 8635-45 (2014)


Article DOI: 10.1021/jm5012935
BindingDB Entry DOI: 10.7270/Q2QF8VFT
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (Human))
BDBM50028279
PNG
(CHEMBL3342255)
Show SMILES NS(=O)(=O)OCCCCCCNS(=O)(=O)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O |r|
Show InChI InChI=1/C12H26N2O10S2/c13-26(21,22)23-6-4-2-1-3-5-14-25(19,20)12-11(18)10(17)9(16)8(7-15)24-12/h8-12,14-18H,1-7H2,(H2,13,21,22)/t8-,9-,10+,11-,12+/s2
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2n/an/an/an/an/an/an/an/a



Griffith University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant carbonic anhydrase 9 by stopped-flow CO2 hydration assay


J Med Chem 57: 8635-45 (2014)


Article DOI: 10.1021/jm5012935
BindingDB Entry DOI: 10.7270/Q2QF8VFT
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (Human))
BDBM50028266
PNG
(CHEMBL3342251)
Show SMILES CC(=O)OC[C@H]1O[C@H]([C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O)S(=O)(=O)N1CC[C@H](C1)OS(N)(=O)=O |r|
Show InChI InChI=1/C18H28N2O14S2/c1-9(21)29-8-14-15(30-10(2)22)16(31-11(3)23)17(32-12(4)24)18(33-14)35(25,26)20-6-5-13(7-20)34-36(19,27)28/h13-18H,5-8H2,1-4H3,(H2,19,27,28)/t13-,14-,15-,16+,17-,18+/s2
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2n/an/an/an/an/an/an/an/a



Griffith University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant carbonic anhydrase 9 by stopped-flow CO2 hydration assay


J Med Chem 57: 8635-45 (2014)


Article DOI: 10.1021/jm5012935
BindingDB Entry DOI: 10.7270/Q2QF8VFT
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50372664
PNG
(CHEMBL273046)
Show SMILES CC(=O)OC[C@H]1O[C@@H]([C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O)n1cc(nn1)-c1ccc(cc1)S(N)(=O)=O
Show InChI InChI=1S/C22H26N4O11S/c1-11(27)33-10-18-19(34-12(2)28)20(35-13(3)29)21(36-14(4)30)22(37-18)26-9-17(24-25-26)15-5-7-16(8-6-15)38(23,31)32/h5-9,18-22H,10H2,1-4H3,(H2,23,31,32)/t18-,19-,20+,21+,22+/m1/s1
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2.10n/an/an/an/an/an/an/an/a



Griffith University

Curated by ChEMBL


Assay Description
Inhibition of human cloned CA2 by CO2 hydration method


J Med Chem 51: 1945-53 (2008)


Article DOI: 10.1021/jm701426t
BindingDB Entry DOI: 10.7270/Q28P61CM
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (Human))
BDBM50366063
PNG
(CHEMBL1956769)
Show SMILES NS(=O)(=O)c1ccc(CCNC(=S)N[C@@H]2O[C@H](CO)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)cc1 |r|
Show InChI InChI=1S/C21H33N3O12S2/c22-38(32,33)10-3-1-9(2-4-10)5-6-23-21(37)24-19-16(30)15(29)18(12(8-26)34-19)36-20-17(31)14(28)13(27)11(7-25)35-20/h1-4,11-20,25-31H,5-8H2,(H2,22,32,33)(H2,23,24,37)/t11-,12-,13-,14+,15-,16-,17-,18-,19-,20-/m1/s1
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2.10n/an/an/an/an/an/an/an/a



Griffith University

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 9 catalytic domain preincubated for 15 mins by stopped flow CO2 hydration assay


Bioorg Med Chem 20: 2392-404 (2012)


Article DOI: 10.1016/j.bmc.2012.01.052
BindingDB Entry DOI: 10.7270/Q22B8ZGK
More data for this
Ligand-Target Pair
Histone deacetylase 7


(Homo sapiens (Human))
BDBM29589
PNG
(Faridak | LBH-589 | LBH-589B | Panobinostat)
Show SMILES Cc1[nH]c2ccccc2c1CCNCc1ccc(\C=C\C(=O)NO)cc1
Show InChI InChI=1S/C21H23N3O2/c1-15-18(19-4-2-3-5-20(19)23-15)12-13-22-14-17-8-6-16(7-9-17)10-11-21(25)24-26/h2-11,22-23,26H,12-14H2,1H3,(H,24,25)/b11-10+
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2.30n/an/an/an/an/an/an/an/a



S*BIO Pte Ltd.

Curated by ChEMBL


Assay Description
Competitive inhibition of HDAC7 using KI-104 as substrate by fluorescence assay


J Med Chem 54: 4694-720 (2011)


Article DOI: 10.1021/jm2003552
BindingDB Entry DOI: 10.7270/Q29S1RD6
More data for this
Ligand-Target Pair
Histone deacetylase 3


(Homo sapiens (Human))
BDBM29589
PNG
(Faridak | LBH-589 | LBH-589B | Panobinostat)
Show SMILES Cc1[nH]c2ccccc2c1CCNCc1ccc(\C=C\C(=O)NO)cc1
Show InChI InChI=1S/C21H23N3O2/c1-15-18(19-4-2-3-5-20(19)23-15)12-13-22-14-17-8-6-16(7-9-17)10-11-21(25)24-26/h2-11,22-23,26H,12-14H2,1H3,(H,24,25)/b11-10+
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2.30n/an/an/an/an/an/an/an/a



S*BIO Pte Ltd.

Curated by ChEMBL


Assay Description
Competitive inhibition of HDAC3 using KI-104 as substrate by fluorescence assay


J Med Chem 54: 4694-720 (2011)


Article DOI: 10.1021/jm2003552
BindingDB Entry DOI: 10.7270/Q29S1RD6
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50372658
PNG
(CHEMBL409306)
Show SMILES NS(=O)(=O)c1ccc(cc1)-c1cn(nn1)[C@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O
Show InChI InChI=1S/C13H16N4O6S/c14-24(21,22)8-3-1-7(2-4-8)9-5-17(16-15-9)13-12(20)11(19)10(18)6-23-13/h1-5,10-13,18-20H,6H2,(H2,14,21,22)/t10-,11-,12+,13+/m1/s1
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2.30n/an/an/an/an/an/an/an/a



Griffith University

Curated by ChEMBL


Assay Description
Inhibition of human cloned CA2 by CO2 hydration method


J Med Chem 51: 1945-53 (2008)


Article DOI: 10.1021/jm701426t
BindingDB Entry DOI: 10.7270/Q28P61CM
More data for this
Ligand-Target Pair
Histone deacetylase 4


(Homo sapiens (Human))
BDBM50353233
PNG
(CHEMBL1830536)
Show SMILES CCNCCn1c(CC\C=C/CC)nc2cc(\C=C\C(=O)NO)ccc12
Show InChI InChI=1S/C20H28N4O2/c1-3-5-6-7-8-19-22-17-15-16(10-12-20(25)23-26)9-11-18(17)24(19)14-13-21-4-2/h5-6,9-12,15,21,26H,3-4,7-8,13-14H2,1-2H3,(H,23,25)/b6-5-,12-10+
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2.40n/an/an/an/an/an/an/an/a



S*BIO Pte Ltd.

Curated by ChEMBL


Assay Description
Competitive inhibition of HDAC4 using KI-104 as substrate by fluorescence assay


J Med Chem 54: 4694-720 (2011)


Article DOI: 10.1021/jm2003552
BindingDB Entry DOI: 10.7270/Q29S1RD6
More data for this
Ligand-Target Pair
Carbonic anhydrase 7


(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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2.5n/an/an/an/an/an/an/an/a



Griffith University

Curated by ChEMBL


Assay Description
Inhibition of carbonic anhydrase-7 (unknown origin)


J Med Chem 58: 7580-90 (2015)


BindingDB Entry DOI: 10.7270/Q2QC0591
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM29589
PNG
(Faridak | LBH-589 | LBH-589B | Panobinostat)
Show SMILES Cc1[nH]c2ccccc2c1CCNCc1ccc(\C=C\C(=O)NO)cc1
Show InChI InChI=1S/C21H23N3O2/c1-15-18(19-4-2-3-5-20(19)23-15)12-13-22-14-17-8-6-16(7-9-17)10-11-21(25)24-26/h2-11,22-23,26H,12-14H2,1H3,(H,24,25)/b11-10+
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2.5n/an/an/an/an/an/an/an/a



S*BIO Pte Ltd.

Curated by ChEMBL


Assay Description
Competitive inhibition of HDAC1 using KI-104 as substrate by fluorescence assay


J Med Chem 54: 4694-720 (2011)


Article DOI: 10.1021/jm2003552
BindingDB Entry DOI: 10.7270/Q29S1RD6
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM50372658
PNG
(CHEMBL409306)
Show SMILES NS(=O)(=O)c1ccc(cc1)-c1cn(nn1)[C@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O
Show InChI InChI=1S/C13H16N4O6S/c14-24(21,22)8-3-1-7(2-4-8)9-5-17(16-15-9)13-12(20)11(19)10(18)6-23-13/h1-5,10-13,18-20H,6H2,(H2,14,21,22)/t10-,11-,12+,13+/m1/s1
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2.5n/an/an/an/an/an/an/an/a



Griffith University

Curated by ChEMBL


Assay Description
Inhibition of human cloned CA1 by CO2 hydration method


J Med Chem 51: 1945-53 (2008)


Article DOI: 10.1021/jm701426t
BindingDB Entry DOI: 10.7270/Q28P61CM
More data for this
Ligand-Target Pair
Carbonic anhydrase 7


(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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2.5n/an/an/an/an/an/an/an/a



Griffith University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant carbonic anhydrase 7 expressed in Escherichia coli BL21 (DE3) by stopped-flow CO2 hydration assay


J Med Chem 59: 5462-70 (2016)


BindingDB Entry DOI: 10.7270/Q2TF0084
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50071814
PNG
(CHEMBL3410763)
Show SMILES NS(=O)(=O)c1nnc(NCc2cn(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)nn2)s1 |r|
Show InChI InChI=1/C11H17N7O8S2/c12-28(23,24)11-16-15-10(27-11)13-1-4-2-18(17-14-4)26-9-8(22)7(21)6(20)5(3-19)25-9/h2,5-9,19-22H,1,3H2,(H,13,15)(H2,12,23,24)/t5-,6-,7+,8-,9+/s2
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2.70n/an/an/an/an/an/an/an/a



Griffith University

Curated by ChEMBL


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


J Med Chem 58: 1494-501 (2015)


Article DOI: 10.1021/jm501798g
BindingDB Entry DOI: 10.7270/Q2RV0QCP
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50053938
PNG
(2-(4-Amino-1-phenyl-1H-pyrazolo[3,4-d]pyrimidin-6-...)
Show SMILES CC(C)C(Sc1nc(N)c2cnn(-c3ccccc3)c2n1)C(N)=O
Show InChI InChI=1S/C16H18N6OS/c1-9(2)12(14(18)23)24-16-20-13(17)11-8-19-22(15(11)21-16)10-6-4-3-5-7-10/h3-9,12H,1-2H3,(H2,18,23)(H2,17,20,21)
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2.73n/an/an/an/an/an/an/an/a



Griffith University

Curated by ChEMBL


Assay Description
Displacement of [3H]-N6-PIA from Adenosine A1 receptor from rat whole brain


J Med Chem 39: 4156-61 (1996)


Article DOI: 10.1021/jm960052s
BindingDB Entry DOI: 10.7270/Q29Z9404
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (Human))
BDBM50366059
PNG
(CHEMBL1956765)
Show SMILES NS(=O)(=O)c1ccc(CCNC(=S)N[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)cc1 |r|
Show InChI InChI=1S/C15H23N3O7S2/c16-27(23,24)9-3-1-8(2-4-9)5-6-17-15(26)18-14-13(22)12(21)11(20)10(7-19)25-14/h1-4,10-14,19-22H,5-7H2,(H2,16,23,24)(H2,17,18,26)/t10-,11+,12+,13-,14-/m1/s1
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2.80n/an/an/an/an/an/an/an/a



Griffith University

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 9 catalytic domain preincubated for 15 mins by stopped flow CO2 hydration assay


Bioorg Med Chem 20: 2392-404 (2012)


Article DOI: 10.1016/j.bmc.2012.01.052
BindingDB Entry DOI: 10.7270/Q22B8ZGK
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM50372659
PNG
(CHEMBL259682)
Show SMILES NS(=O)(=O)c1ccc(cc1)-c1cn(nn1)[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O
Show InChI InChI=1S/C14H18N4O7S/c15-26(23,24)8-3-1-7(2-4-8)9-5-18(17-16-9)14-13(22)12(21)11(20)10(6-19)25-14/h1-5,10-14,19-22H,6H2,(H2,15,23,24)/t10-,11-,12+,13+,14+/m1/s1
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2.80n/an/an/an/an/an/an/an/a



Griffith University

Curated by ChEMBL


Assay Description
Inhibition of human cloned CA1 by CO2 hydration method


J Med Chem 51: 1945-53 (2008)


Article DOI: 10.1021/jm701426t
BindingDB Entry DOI: 10.7270/Q28P61CM
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50278848
PNG
(4-(4-{[beta-D-galactopyranosyl]sulfinylmethyl}-1-H...)
Show SMILES NS(=O)(=O)c1ccc(cc1)-n1cc(CS(=O)[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)nn1 |r|
Show InChI InChI=1S/C15H20N4O8S2/c16-29(25,26)10-3-1-9(2-4-10)19-5-8(17-18-19)7-28(24)15-14(23)13(22)12(21)11(6-20)27-15/h1-5,11-15,20-23H,6-7H2,(H2,16,25,26)/t11-,12+,13+,14-,15+,28?/m1/s1
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2.90n/an/an/an/an/an/an/an/a



Griffith University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CA2 by stopped flow CO2 hydration assay


Bioorg Med Chem Lett 19: 2273-6 (2009)


Article DOI: 10.1016/j.bmcl.2009.02.086
BindingDB Entry DOI: 10.7270/Q2QF8TSW
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM10885
PNG
((4R)-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-...)
Show SMILES CCN[C@H]1CN(CCCOC)S(=O)(=O)c2sc(cc12)S(N)(=O)=O |r|
Show InChI InChI=1S/C12H21N3O5S3/c1-3-14-10-8-15(5-4-6-20-2)23(18,19)12-9(10)7-11(21-12)22(13,16)17/h7,10,14H,3-6,8H2,1-2H3,(H2,13,16,17)/t10-/m0/s1
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3n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of human recombinant carbonic anhydrase 2 by stopped-flow CO2 hydration assay


Bioorg Med Chem 23: 526-31 (2015)


Article DOI: 10.1016/j.bmc.2014.12.009
BindingDB Entry DOI: 10.7270/Q20K2B62
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
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