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Compile Data Set for Download or QSAR

Found 25 hits Enz. Inhib. hit(s) with all data for entry = 50012968   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Carbonic anhydrase 2


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


TBA

Assay Description
Inhibition of human carbonic anhydrase 2 incubated for 30 mins prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydr...


Citation and Details

Article DOI: 10.1021/acsmedchemlett.0c00403
BindingDB Entry DOI: 10.7270/Q24171SK
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50561901
PNG
(CHEMBL4746021)
Show SMILES COc1ccc(C)cc1NC(=O)Nc1ccc2COB(O)c2c1
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89n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human carbonic anhydrase 2 incubated for 30 mins prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydr...


Citation and Details

Article DOI: 10.1021/acsmedchemlett.0c00403
BindingDB Entry DOI: 10.7270/Q24171SK
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50279664
PNG
(CHEMBL4172094)
Show SMILES OB1OCc2ccc(NC(=O)Nc3c(Cl)cc(Cl)cc3Cl)cc12
Show InChI InChI=1S/C14H10BCl3N2O3/c16-8-3-11(17)13(12(18)4-8)20-14(21)19-9-2-1-7-6-23-15(22)10(7)5-9/h1-5,22H,6H2,(H2,19,20,21)
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272n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human carbonic anhydrase 2 incubated for 30 mins prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydr...


Citation and Details

Article DOI: 10.1021/acsmedchemlett.0c00403
BindingDB Entry DOI: 10.7270/Q24171SK
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50279677
PNG
(CHEMBL4170654)
Show SMILES Cc1cc(Cl)cc(CNC(=O)Nc2ccc3COB(O)c3c2)c1
Show InChI InChI=1S/C16H16BClN2O3/c1-10-4-11(6-13(18)5-10)8-19-16(21)20-14-3-2-12-9-23-17(22)15(12)7-14/h2-7,22H,8-9H2,1H3,(H2,19,20,21)
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276n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human carbonic anhydrase 2 incubated for 30 mins prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydr...


Citation and Details

Article DOI: 10.1021/acsmedchemlett.0c00403
BindingDB Entry DOI: 10.7270/Q24171SK
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50279667
PNG
(CHEMBL4160012)
Show SMILES OB1OCc2ccc(NC(=O)NCc3ccccc3)cc12
Show InChI InChI=1S/C15H15BN2O3/c19-15(17-9-11-4-2-1-3-5-11)18-13-7-6-12-10-21-16(20)14(12)8-13/h1-8,20H,9-10H2,(H2,17,18,19)
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439n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human carbonic anhydrase 2 incubated for 30 mins prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydr...


Citation and Details

Article DOI: 10.1021/acsmedchemlett.0c00403
BindingDB Entry DOI: 10.7270/Q24171SK
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50279673
PNG
(CHEMBL4161495)
Show SMILES OB1OCc2ccc(NC(=O)Nc3ccc(cc3)C(F)(F)F)cc12
Show InChI InChI=1S/C15H12BF3N2O3/c17-15(18,19)10-2-5-11(6-3-10)20-14(22)21-12-4-1-9-8-24-16(23)13(9)7-12/h1-7,23H,8H2,(H2,20,21,22)
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456n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human carbonic anhydrase 2 incubated for 30 mins prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydr...


Citation and Details

Article DOI: 10.1021/acsmedchemlett.0c00403
BindingDB Entry DOI: 10.7270/Q24171SK
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50370987
PNG
(TAVABOROLE)
Show SMILES OB1OCc2cc(F)ccc12
Show InChI InChI=1S/C7H6BFO2/c9-6-1-2-7-5(3-6)4-11-8(7)10/h1-3,10H,4H2
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462n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human carbonic anhydrase 2 incubated for 30 mins prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydr...


Citation and Details

Article DOI: 10.1021/acsmedchemlett.0c00403
BindingDB Entry DOI: 10.7270/Q24171SK
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50279653
PNG
(CHEMBL4177136)
Show SMILES OB1OCc2ccc(NC(=O)Nc3ccc(F)cc3)cc12
Show InChI InChI=1S/C14H12BFN2O3/c16-10-2-5-11(6-3-10)17-14(19)18-12-4-1-9-8-21-15(20)13(9)7-12/h1-7,20H,8H2,(H2,17,18,19)
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480n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human carbonic anhydrase 2 incubated for 30 mins prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydr...


Citation and Details

Article DOI: 10.1021/acsmedchemlett.0c00403
BindingDB Entry DOI: 10.7270/Q24171SK
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50279657
PNG
(CHEMBL4175131)
Show SMILES OB1OCc2ccc(cc12)[N+]([O-])=O
Show InChI InChI=1S/C7H6BNO4/c10-8-7-3-6(9(11)12)2-1-5(7)4-13-8/h1-3,10H,4H2
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504n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human carbonic anhydrase 2 incubated for 30 mins prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydr...


Citation and Details

Article DOI: 10.1021/acsmedchemlett.0c00403
BindingDB Entry DOI: 10.7270/Q24171SK
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50279669
PNG
(CHEMBL4167266)
Show SMILES Nc1ccc2COB(O)c2c1
Show InChI InChI=1S/C7H8BNO2/c9-6-2-1-5-4-11-8(10)7(5)3-6/h1-3,10H,4,9H2
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590n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human carbonic anhydrase 2 incubated for 30 mins prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydr...


Citation and Details

Article DOI: 10.1021/acsmedchemlett.0c00403
BindingDB Entry DOI: 10.7270/Q24171SK
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50279670
PNG
(CHEMBL4174083)
Show SMILES OB1OCc2ccc(NC(=O)Nc3ccc(Cl)cc3)cc12
Show InChI InChI=1S/C14H12BClN2O3/c16-10-2-5-11(6-3-10)17-14(19)18-12-4-1-9-8-21-15(20)13(9)7-12/h1-7,20H,8H2,(H2,17,18,19)
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707n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human carbonic anhydrase 2 incubated for 30 mins prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydr...


Citation and Details

Article DOI: 10.1021/acsmedchemlett.0c00403
BindingDB Entry DOI: 10.7270/Q24171SK
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50279662
PNG
(CHEMBL4163368)
Show SMILES OB1OCc2ccc(NC(=O)Nc3ccccc3)cc12
Show InChI InChI=1S/C14H13BN2O3/c18-14(16-11-4-2-1-3-5-11)17-12-7-6-10-9-20-15(19)13(10)8-12/h1-8,19H,9H2,(H2,16,17,18)
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730n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human carbonic anhydrase 2 incubated for 30 mins prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydr...


Citation and Details

Article DOI: 10.1021/acsmedchemlett.0c00403
BindingDB Entry DOI: 10.7270/Q24171SK
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50279660
PNG
(CHEMBL4171057)
Show SMILES CC(=O)c1ccc(NC(=O)Nc2ccc3COB(O)c3c2)cc1
Show InChI InChI=1S/C16H15BN2O4/c1-10(20)11-2-5-13(6-3-11)18-16(21)19-14-7-4-12-9-23-17(22)15(12)8-14/h2-8,22H,9H2,1H3,(H2,18,19,21)
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797n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human carbonic anhydrase 2 incubated for 30 mins prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydr...


Citation and Details

Article DOI: 10.1021/acsmedchemlett.0c00403
BindingDB Entry DOI: 10.7270/Q24171SK
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50279672
PNG
(CHEMBL4166821)
Show SMILES OB1OCc2ccc(NC(=O)NCc3ccco3)cc12
Show InChI InChI=1S/C13H13BN2O4/c17-13(15-7-11-2-1-5-19-11)16-10-4-3-9-8-20-14(18)12(9)6-10/h1-6,18H,7-8H2,(H2,15,16,17)
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841n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human carbonic anhydrase 2 incubated for 30 mins prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydr...


Citation and Details

Article DOI: 10.1021/acsmedchemlett.0c00403
BindingDB Entry DOI: 10.7270/Q24171SK
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50279665
PNG
(CHEMBL4174896)
Show SMILES OB1OCc2ccc(NC(=S)Nc3ccc4ccccc4c3)cc12
Show InChI InChI=1S/C18H15BN2O2S/c22-19-17-10-16(8-6-14(17)11-23-19)21-18(24)20-15-7-5-12-3-1-2-4-13(12)9-15/h1-10,22H,11H2,(H2,20,21,24)
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PubMed
1.15E+3n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human carbonic anhydrase 2 incubated for 30 mins prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydr...


Citation and Details

Article DOI: 10.1021/acsmedchemlett.0c00403
BindingDB Entry DOI: 10.7270/Q24171SK
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50279658
PNG
(CHEMBL4164241)
Show SMILES COc1ccc(NC(=S)Nc2ccc3COB(O)c3c2)cc1
Show InChI InChI=1S/C15H15BN2O3S/c1-20-13-6-4-11(5-7-13)17-15(22)18-12-3-2-10-9-21-16(19)14(10)8-12/h2-8,19H,9H2,1H3,(H2,17,18,22)
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1.25E+3n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human carbonic anhydrase 2 incubated for 30 mins prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydr...


Citation and Details

Article DOI: 10.1021/acsmedchemlett.0c00403
BindingDB Entry DOI: 10.7270/Q24171SK
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50279663
PNG
(CHEMBL4174497)
Show SMILES Cc1ccc(NC(=S)Nc2ccc3COB(O)c3c2)cc1
Show InChI InChI=1S/C15H15BN2O2S/c1-10-2-5-12(6-3-10)17-15(21)18-13-7-4-11-9-20-16(19)14(11)8-13/h2-8,19H,9H2,1H3,(H2,17,18,21)
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1.25E+3n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human carbonic anhydrase 2 incubated for 30 mins prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydr...


Citation and Details

Article DOI: 10.1021/acsmedchemlett.0c00403
BindingDB Entry DOI: 10.7270/Q24171SK
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50561902
PNG
(CHEMBL4757712)
Show SMILES OB1OCc2ccc(NC(=S)NCc3ccccc3)cc12
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1.31E+3n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human carbonic anhydrase 2 incubated for 30 mins prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydr...


Citation and Details

Article DOI: 10.1021/acsmedchemlett.0c00403
BindingDB Entry DOI: 10.7270/Q24171SK
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50279666
PNG
(CHEMBL4173293)
Show SMILES OB1OCc2ccc(NC(=S)Nc3ccc(F)cc3)cc12
Show InChI InChI=1S/C14H12BFN2O2S/c16-10-2-5-11(6-3-10)17-14(21)18-12-4-1-9-8-20-15(19)13(9)7-12/h1-7,19H,8H2,(H2,17,18,21)
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1.50E+3n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human carbonic anhydrase 2 incubated for 30 mins prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydr...


Citation and Details

Article DOI: 10.1021/acsmedchemlett.0c00403
BindingDB Entry DOI: 10.7270/Q24171SK
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50279659
PNG
(CHEMBL4166580)
Show SMILES OB1OCc2ccc(NC(=S)NCCc3ccccc3)cc12
Show InChI InChI=1S/C16H17BN2O2S/c20-17-15-10-14(7-6-13(15)11-21-17)19-16(22)18-9-8-12-4-2-1-3-5-12/h1-7,10,20H,8-9,11H2,(H2,18,19,22)
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1.55E+3n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human carbonic anhydrase 2 incubated for 30 mins prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydr...


Citation and Details

Article DOI: 10.1021/acsmedchemlett.0c00403
BindingDB Entry DOI: 10.7270/Q24171SK
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50279671
PNG
(CHEMBL4176682)
Show SMILES OB1OCc2ccc(NC(=S)Nc3ccccc3)cc12
Show InChI InChI=1S/C14H13BN2O2S/c18-15-13-8-12(7-6-10(13)9-19-15)17-14(20)16-11-4-2-1-3-5-11/h1-8,18H,9H2,(H2,16,17,20)
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PubMed
1.63E+3n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human carbonic anhydrase 2 incubated for 30 mins prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydr...


Citation and Details

Article DOI: 10.1021/acsmedchemlett.0c00403
BindingDB Entry DOI: 10.7270/Q24171SK
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50279661
PNG
(CHEMBL4166065)
Show SMILES OB1OCc2ccc(NC(=S)Nc3ccc(cc3)C(F)(F)F)cc12
Show InChI InChI=1S/C15H12BF3N2O2S/c17-15(18,19)10-2-5-11(6-3-10)20-14(24)21-12-4-1-9-8-23-16(22)13(9)7-12/h1-7,22H,8H2,(H2,20,21,24)
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1.84E+3n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human carbonic anhydrase 2 incubated for 30 mins prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydr...


Citation and Details

Article DOI: 10.1021/acsmedchemlett.0c00403
BindingDB Entry DOI: 10.7270/Q24171SK
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50279675
PNG
(CHEMBL4166184)
Show SMILES OB1OCc2ccc(NC(=S)NCc3ccco3)cc12
Show InChI InChI=1S/C13H13BN2O3S/c17-14-12-6-10(4-3-9(12)8-19-14)16-13(20)15-7-11-2-1-5-18-11/h1-6,17H,7-8H2,(H2,15,16,20)
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2.23E+3n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human carbonic anhydrase 2 incubated for 30 mins prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydr...


Citation and Details

Article DOI: 10.1021/acsmedchemlett.0c00403
BindingDB Entry DOI: 10.7270/Q24171SK
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50260103
PNG
(Benzo[C][1,2]Oxaborol-1(3H)-Ol | Benzoxaborole | C...)
Show SMILES OB1OCc2ccccc12
Show InChI InChI=1S/C7H7BO2/c9-8-7-4-2-1-3-6(7)5-10-8/h1-4,9H,5H2
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Article
PubMed
8.18E+3n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human carbonic anhydrase 2 incubated for 30 mins prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydr...


Citation and Details

Article DOI: 10.1021/acsmedchemlett.0c00403
BindingDB Entry DOI: 10.7270/Q24171SK
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50279676
PNG
(CHEMBL4159776)
Show SMILES OB1OCc2ccc(NC(=S)Nc3ccc(cc3)[N+]([O-])=O)cc12
Show InChI InChI=1S/C14H12BN3O4S/c19-15-13-7-11(2-1-9(13)8-22-15)17-14(23)16-10-3-5-12(6-4-10)18(20)21/h1-7,19H,8H2,(H2,16,17,23)
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PubMed
>1.00E+4n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human carbonic anhydrase 2 incubated for 30 mins prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydr...


Citation and Details

Article DOI: 10.1021/acsmedchemlett.0c00403
BindingDB Entry DOI: 10.7270/Q24171SK
More data for this
Ligand-Target Pair