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Compile Data Set for Download or QSAR

Found 375 hits with Last Name = 'dar''in' and Initial = 'd'   
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))
BDBM50517102
PNG
(CHEMBL4541944)
Show SMILES NC1CCN(CC1)C(=O)c1ncc(o1)-c1ccc(cc1)S(N)(=O)=O
Show InChI InChI=1S/C15H18N4O4S/c16-11-5-7-19(8-6-11)15(20)14-18-9-13(23-14)10-1-3-12(4-2-10)24(17,21)22/h1-4,9,11H,5-8,16H2,(H2,17,21,22)
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0.540n/an/an/an/an/an/an/an/a



Saint Petersburg State University

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 2 incubated for 15 mins by phenol red staining-based stopped flow CO2 hydrase assay


Bioorg Med Chem 27: (2019)


Article DOI: 10.1016/j.bmc.2019.115086
BindingDB Entry DOI: 10.7270/Q2WM1HSS
More data for this
Ligand-Target Pair
Carbonic anhydrase 7


(Homo sapiens (Human))
BDBM50279349
PNG
(CHEMBL4167060)
Show SMILES NS(=O)(=O)c1ccc(cc1)C1=NCCN1c1cncnc1 |t:11|
Show InChI InChI=1S/C13H13N5O2S/c14-21(19,20)12-3-1-10(2-4-12)13-17-5-6-18(13)11-7-15-9-16-8-11/h1-4,7-9H,5-6H2,(H2,14,19,20)
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0.830n/an/an/an/an/an/an/an/a



Saint Petersburg State University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human carbonic anhydrase 7 incubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red based stopped-f...


ACS Med Chem Lett 8: 1105-1109 (2017)


Article DOI: 10.1021/acsmedchemlett.7b00300
BindingDB Entry DOI: 10.7270/Q25141QV
More data for this
Ligand-Target Pair
Carbonic anhydrase 7


(Homo sapiens (Human))
BDBM50279357
PNG
(CHEMBL4174943)
Show SMILES NS(=O)(=O)c1ccc(cc1)C1=NCCN1c1cccnc1 |t:11|
Show InChI InChI=1S/C14H14N4O2S/c15-21(19,20)13-5-3-11(4-6-13)14-17-8-9-18(14)12-2-1-7-16-10-12/h1-7,10H,8-9H2,(H2,15,19,20)
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0.840n/an/an/an/an/an/an/an/a



Saint Petersburg State University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human carbonic anhydrase 7 incubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red based stopped-f...


ACS Med Chem Lett 8: 1105-1109 (2017)


Article DOI: 10.1021/acsmedchemlett.7b00300
BindingDB Entry DOI: 10.7270/Q25141QV
More data for this
Ligand-Target Pair
Carbonic anhydrase 7


(Homo sapiens (Human))
BDBM50279368
PNG
(CHEMBL4159818)
Show SMILES CCOc1ccccc1N1CCN=C1c1ccc(cc1)S(N)(=O)=O |c:13|
Show InChI InChI=1S/C17H19N3O3S/c1-2-23-16-6-4-3-5-15(16)20-12-11-19-17(20)13-7-9-14(10-8-13)24(18,21)22/h3-10H,2,11-12H2,1H3,(H2,18,21,22)
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0.840n/an/an/an/an/an/an/an/a



Saint Petersburg State University

Curated by ChEMBL


Assay Description
Inhibition of transcriptional repression in CV-1 cells expressing glucocorticoid receptor


ACS Med Chem Lett 8: 1105-1109 (2017)


Article DOI: 10.1021/acsmedchemlett.7b00300
BindingDB Entry DOI: 10.7270/Q25141QV
More data for this
Ligand-Target Pair
Carbonic anhydrase 7


(Homo sapiens (Human))
BDBM50279364
PNG
(CHEMBL4170470)
Show SMILES COc1ccc(cc1OC)N1CCN=C1c1ccc(cc1)S(N)(=O)=O |c:14|
Show InChI InChI=1S/C17H19N3O4S/c1-23-15-8-5-13(11-16(15)24-2)20-10-9-19-17(20)12-3-6-14(7-4-12)25(18,21)22/h3-8,11H,9-10H2,1-2H3,(H2,18,21,22)
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0.870n/an/an/an/an/an/an/an/a



Saint Petersburg State University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human carbonic anhydrase 7 incubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red based stopped-f...


ACS Med Chem Lett 8: 1105-1109 (2017)


Article DOI: 10.1021/acsmedchemlett.7b00300
BindingDB Entry DOI: 10.7270/Q25141QV
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50517104
PNG
(CHEMBL4460569)
Show SMILES NS(=O)(=O)c1ccc(cc1)-c1cnc(o1)C(=O)NC1CCNCC1
Show InChI InChI=1S/C15H18N4O4S/c16-24(21,22)12-3-1-10(2-4-12)13-9-18-15(23-13)14(20)19-11-5-7-17-8-6-11/h1-4,9,11,17H,5-8H2,(H,19,20)(H2,16,21,22)
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0.910n/an/an/an/an/an/an/an/a



Saint Petersburg State University

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 2 incubated for 15 mins by phenol red staining-based stopped flow CO2 hydrase assay


Bioorg Med Chem 27: (2019)


Article DOI: 10.1016/j.bmc.2019.115086
BindingDB Entry DOI: 10.7270/Q2WM1HSS
More data for this
Ligand-Target Pair
Carbonic anhydrase 7


(Homo sapiens (Human))
BDBM50279362
PNG
(CHEMBL4173906)
Show SMILES Cc1ccccc1N1CCN=C1c1ccc(cc1)S(N)(=O)=O |c:11|
Show InChI InChI=1S/C16H17N3O2S/c1-12-4-2-3-5-15(12)19-11-10-18-16(19)13-6-8-14(9-7-13)22(17,20)21/h2-9H,10-11H2,1H3,(H2,17,20,21)
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0.930n/an/an/an/an/an/an/an/a



Saint Petersburg State University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human carbonic anhydrase 7 incubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red based stopped-f...


ACS Med Chem Lett 8: 1105-1109 (2017)


Article DOI: 10.1021/acsmedchemlett.7b00300
BindingDB Entry DOI: 10.7270/Q25141QV
More data for this
Ligand-Target Pair
Carbonic anhydrase 7


(Homo sapiens (Human))
BDBM50279363
PNG
(CHEMBL4169857)
Show SMILES NS(=O)(=O)c1ccc(cc1)C1=NCCN1c1ccc(Cl)cc1 |t:11|
Show InChI InChI=1S/C15H14ClN3O2S/c16-12-3-5-13(6-4-12)19-10-9-18-15(19)11-1-7-14(8-2-11)22(17,20)21/h1-8H,9-10H2,(H2,17,20,21)
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0.960n/an/an/an/an/an/an/an/a



Saint Petersburg State University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human carbonic anhydrase 7 incubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red based stopped-f...


ACS Med Chem Lett 8: 1105-1109 (2017)


Article DOI: 10.1021/acsmedchemlett.7b00300
BindingDB Entry DOI: 10.7270/Q25141QV
More data for this
Ligand-Target Pair
Carbonic anhydrase 7


(Homo sapiens (Human))
BDBM50279365
PNG
(CHEMBL4163192)
Show SMILES COc1ccc(cc1)N1CCN=C1c1ccc(cc1)S(N)(=O)=O |c:12|
Show InChI InChI=1S/C16H17N3O3S/c1-22-14-6-4-13(5-7-14)19-11-10-18-16(19)12-2-8-15(9-3-12)23(17,20)21/h2-9H,10-11H2,1H3,(H2,17,20,21)
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0.970n/an/an/an/an/an/an/an/a



Saint Petersburg State University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human carbonic anhydrase 7 incubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red based stopped-f...


ACS Med Chem Lett 8: 1105-1109 (2017)


Article DOI: 10.1021/acsmedchemlett.7b00300
BindingDB Entry DOI: 10.7270/Q25141QV
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))
BDBM50462118
PNG
(CHEMBL4243296)
Show SMILES [#6](-[#7]-1-[#6]-[#6][Si;v4]2([#6]-[#6]-[#6]-c3ccccc23)[#6]-[#6]-1)-c1ccccc1
Show InChI InChI=1S/C20H25NSi/c1-2-7-18(8-3-1)17-21-12-15-22(16-13-21)14-6-10-19-9-4-5-11-20(19)22/h1-5,7-9,11H,6,10,12-17H2
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1.10n/an/an/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01473
BindingDB Entry DOI: 10.7270/Q2QN6BRZ
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))
BDBM50035097
PNG
(1''-benzyl-3,4-dihydro-2H-spiro[naphthalene-1,4''-...)
Show SMILES C(N1CCC2(CCCc3ccccc23)CC1)c1ccccc1
Show InChI InChI=1S/C21H25N/c1-2-7-18(8-3-1)17-22-15-13-21(14-16-22)12-6-10-19-9-4-5-11-20(19)21/h1-5,7-9,11H,6,10,12-17H2
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2n/an/an/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01473
BindingDB Entry DOI: 10.7270/Q2QN6BRZ
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50517105
PNG
(CHEMBL4582861)
Show SMILES NCCNC(=O)c1ncc(o1)-c1ccc(cc1)S(N)(=O)=O
Show InChI InChI=1S/C12H14N4O4S/c13-5-6-15-11(17)12-16-7-10(20-12)8-1-3-9(4-2-8)21(14,18)19/h1-4,7H,5-6,13H2,(H,15,17)(H2,14,18,19)
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4.40n/an/an/an/an/an/an/an/a



Saint Petersburg State University

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 2 incubated for 15 mins by phenol red staining-based stopped flow CO2 hydrase assay


Bioorg Med Chem 27: (2019)


Article DOI: 10.1016/j.bmc.2019.115086
BindingDB Entry DOI: 10.7270/Q2WM1HSS
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50517103
PNG
(CHEMBL4452401)
Show SMILES NS(=O)(=O)c1ccc(cc1)-c1cnc(o1)C(=O)N1CCNCC1
Show InChI InChI=1S/C14H16N4O4S/c15-23(20,21)11-3-1-10(2-4-11)12-9-17-13(22-12)14(19)18-7-5-16-6-8-18/h1-4,9,16H,5-8H2,(H2,15,20,21)
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5n/an/an/an/an/an/an/an/a



Saint Petersburg State University

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 2 incubated for 15 mins by phenol red staining-based stopped flow CO2 hydrase assay


Bioorg Med Chem 27: (2019)


Article DOI: 10.1016/j.bmc.2019.115086
BindingDB Entry DOI: 10.7270/Q2WM1HSS
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(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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5.70n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant human CA12 pre-incubated for 15 mins prior to testing by phenol red-based stopped-flow CO2 hydration assay


Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113352
BindingDB Entry DOI: 10.7270/Q2GF0Z8M
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Carbonic anhydrase 12


(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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5.70n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human carbonic anhydrase 12 assessed as inhibition constant incubated for 15 mins prior to testing by phenol red based stopped-flow CO2...


Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113589
BindingDB Entry DOI: 10.7270/Q2CZ3BZH
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Carbonic anhydrase 12


(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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5.70n/an/an/an/an/an/an/an/a



Saint Petersburg State University

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 12 incubated for 15 mins by phenol red staining-based stopped flow CO2 hydrase assay


Bioorg Med Chem 27: (2019)


Article DOI: 10.1016/j.bmc.2019.115086
BindingDB Entry DOI: 10.7270/Q2WM1HSS
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50567634
PNG
(CHEMBL4873516)
Show SMILES COC(=O)C(Nc1ccc(cc1)S(N)(=O)=O)C(=O)c1ccccc1OC
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5.90n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant human CA2 pre-incubated for 15 mins prior to testing by phenol red-based stopped-flow CO2 hydration assay


Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113352
BindingDB Entry DOI: 10.7270/Q2GF0Z8M
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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6n/an/an/an/an/an/an/an/a



Saint Petersburg State University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human carbonic anhydrase 7 incubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red based stopped-f...


ACS Med Chem Lett 8: 1105-1109 (2017)


Article DOI: 10.1021/acsmedchemlett.7b00300
BindingDB Entry DOI: 10.7270/Q25141QV
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50567638
PNG
(CHEMBL4851505)
Show SMILES CC(C)C(C(=O)Nc1ccc(cc1)S(N)(=O)=O)C(=O)c1ccccc1
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6.20n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant human CA2 pre-incubated for 15 mins prior to testing by phenol red-based stopped-flow CO2 hydration assay


Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113352
BindingDB Entry DOI: 10.7270/Q2GF0Z8M
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (Human))
BDBM50567624
PNG
(CHEMBL4869452)
Show SMILES NS(=O)(=O)c1ccc(NC2CCCCCC2=O)cc1
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6.40n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant human CA9 pre-incubated for 15 mins prior to testing by phenol red-based stopped-flow CO2 hydration assay


Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113352
BindingDB Entry DOI: 10.7270/Q2GF0Z8M
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (Human))
BDBM50567621
PNG
(CHEMBL4863864)
Show SMILES CCOC(=O)C(Nc1ccc(cc1)S(N)(=O)=O)c1ccc(OC)c(OC)c1
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6.5n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant human CA9 pre-incubated for 15 mins prior to testing by phenol red-based stopped-flow CO2 hydration assay


Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113352
BindingDB Entry DOI: 10.7270/Q2GF0Z8M
More data for this
Ligand-Target Pair
Carbonic anhydrase 7


(Homo sapiens (Human))
BDBM50279348
PNG
(CHEMBL4174349)
Show SMILES NS(=O)(=O)c1ccc(cc1)C1=NCCN1c1ccccc1 |t:11|
Show InChI InChI=1S/C15H15N3O2S/c16-21(19,20)14-8-6-12(7-9-14)15-17-10-11-18(15)13-4-2-1-3-5-13/h1-9H,10-11H2,(H2,16,19,20)
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6.80n/an/an/an/an/an/an/an/a



Saint Petersburg State University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human carbonic anhydrase 7 incubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red based stopped-f...


ACS Med Chem Lett 8: 1105-1109 (2017)


Article DOI: 10.1021/acsmedchemlett.7b00300
BindingDB Entry DOI: 10.7270/Q25141QV
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50567611
PNG
(CHEMBL4876750)
Show SMILES NS(=O)(=O)c1ccc(NC2CCN(C2=O)c2cccc(c2)C(F)(F)F)cc1
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8.10n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant human CA2 pre-incubated for 15 mins prior to testing by phenol red-based stopped-flow CO2 hydration assay


Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113352
BindingDB Entry DOI: 10.7270/Q2GF0Z8M
More data for this
Ligand-Target Pair
Carbonic anhydrase 7


(Homo sapiens (Human))
BDBM50279354
PNG
(CHEMBL4159209)
Show SMILES NS(=O)(=O)c1ccc(cc1)C1=NCCN1c1ccc(F)cc1 |t:11|
Show InChI InChI=1S/C15H14FN3O2S/c16-12-3-5-13(6-4-12)19-10-9-18-15(19)11-1-7-14(8-2-11)22(17,20)21/h1-8H,9-10H2,(H2,17,20,21)
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9.40n/an/an/an/an/an/an/an/a



Saint Petersburg State University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human carbonic anhydrase 7 incubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red based stopped-f...


ACS Med Chem Lett 8: 1105-1109 (2017)


Article DOI: 10.1021/acsmedchemlett.7b00300
BindingDB Entry DOI: 10.7270/Q25141QV
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (Human))
BDBM50567610
PNG
(CHEMBL4873880)
Show SMILES NS(=O)(=O)c1ccc(NC2CCN(C2=O)c2ccccc2)cc1
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9.5n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant human CA9 pre-incubated for 15 mins prior to testing by phenol red-based stopped-flow CO2 hydration assay


Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113352
BindingDB Entry DOI: 10.7270/Q2GF0Z8M
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (Human))
BDBM50567615
PNG
(CHEMBL4868615)
Show SMILES COc1ccc(cc1)C(=O)CNc1ccc(cc1)S(N)(=O)=O
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10n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant human CA9 pre-incubated for 15 mins prior to testing by phenol red-based stopped-flow CO2 hydration assay


Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113352
BindingDB Entry DOI: 10.7270/Q2GF0Z8M
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50567630
PNG
(CHEMBL4868440)
Show SMILES CCOC(=O)C(Nc1ccc(cc1)S(N)(=O)=O)C(=O)c1ccccc1
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11n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant human CA2 pre-incubated for 15 mins prior to testing by phenol red-based stopped-flow CO2 hydration assay


Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113352
BindingDB Entry DOI: 10.7270/Q2GF0Z8M
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM50567622
PNG
(CHEMBL4847958)
Show SMILES NS(=O)(=O)c1ccc(NCC(=O)N2CCN(Cc3ccc(Cl)cc3)CC2)cc1
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11n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant human CA12 pre-incubated for 15 mins prior to testing by phenol red-based stopped-flow CO2 hydration assay


Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113352
BindingDB Entry DOI: 10.7270/Q2GF0Z8M
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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12n/an/an/an/an/an/an/an/a



Saint Petersburg State University

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 2 incubated for 15 mins by phenol red staining-based stopped flow CO2 hydrase assay


Bioorg Med Chem 27: (2019)


Article DOI: 10.1016/j.bmc.2019.115086
BindingDB Entry DOI: 10.7270/Q2WM1HSS
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Carbonic anhydrase 2


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



Saint Petersburg State University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human carbonic anhydrase 2 incubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red based stopped-f...


ACS Med Chem Lett 8: 1105-1109 (2017)


Article DOI: 10.1021/acsmedchemlett.7b00300
BindingDB Entry DOI: 10.7270/Q25141QV
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Carbonic anhydrase 9


(Homo sapiens (Human))
BDBM50567632
PNG
(CHEMBL4867820)
Show SMILES CCOC(=O)C(Nc1ccc(cc1)S(N)(=O)=O)C(=O)c1ccc(OC)cc1
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13n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant human CA9 pre-incubated for 15 mins prior to testing by phenol red-based stopped-flow CO2 hydration assay


Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113352
BindingDB Entry DOI: 10.7270/Q2GF0Z8M
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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13n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant human CA2 pre-incubated for 15 mins prior to testing by phenol red-based stopped-flow CO2 hydration assay


Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113352
BindingDB Entry DOI: 10.7270/Q2GF0Z8M
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Carbonic anhydrase 2


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


TBA

Assay Description
Inhibition of human carbonic anhydrase 2 assessed as inhibition constant incubated for 15 mins prior to testing by phenol red based stopped-flow CO2 ...


Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113589
BindingDB Entry DOI: 10.7270/Q2CZ3BZH
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM50567611
PNG
(CHEMBL4876750)
Show SMILES NS(=O)(=O)c1ccc(NC2CCN(C2=O)c2cccc(c2)C(F)(F)F)cc1
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14n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant human CA12 pre-incubated for 15 mins prior to testing by phenol red-based stopped-flow CO2 hydration assay


Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113352
BindingDB Entry DOI: 10.7270/Q2GF0Z8M
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (Human))
BDBM50567613
PNG
(CHEMBL4864182)
Show SMILES Cc1ccc(cc1)C(=O)CNc1ccc(cc1)S(N)(=O)=O
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15n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant human CA9 pre-incubated for 15 mins prior to testing by phenol red-based stopped-flow CO2 hydration assay


Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113352
BindingDB Entry DOI: 10.7270/Q2GF0Z8M
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM50567632
PNG
(CHEMBL4867820)
Show SMILES CCOC(=O)C(Nc1ccc(cc1)S(N)(=O)=O)C(=O)c1ccc(OC)cc1
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17n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant human CA12 pre-incubated for 15 mins prior to testing by phenol red-based stopped-flow CO2 hydration assay


Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113352
BindingDB Entry DOI: 10.7270/Q2GF0Z8M
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (Human))
BDBM50567630
PNG
(CHEMBL4868440)
Show SMILES CCOC(=O)C(Nc1ccc(cc1)S(N)(=O)=O)C(=O)c1ccccc1
PDB
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18n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant human CA9 pre-incubated for 15 mins prior to testing by phenol red-based stopped-flow CO2 hydration assay


Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113352
BindingDB Entry DOI: 10.7270/Q2GF0Z8M
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50567628
PNG
(CHEMBL4868289)
Show SMILES COCCOC(=O)C(Nc1ccc(cc1)S(N)(=O)=O)C(=O)OCCOC
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19n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant human CA2 pre-incubated for 15 mins prior to testing by phenol red-based stopped-flow CO2 hydration assay


Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113352
BindingDB Entry DOI: 10.7270/Q2GF0Z8M
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM50567612
PNG
(CHEMBL4868341)
Show SMILES NS(=O)(=O)c1ccc(NC2CCN(C2=O)c2nccs2)cc1
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19n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant human CA12 pre-incubated for 15 mins prior to testing by phenol red-based stopped-flow CO2 hydration assay


Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113352
BindingDB Entry DOI: 10.7270/Q2GF0Z8M
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (Human))
BDBM50567611
PNG
(CHEMBL4876750)
Show SMILES NS(=O)(=O)c1ccc(NC2CCN(C2=O)c2cccc(c2)C(F)(F)F)cc1
PDB
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20n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant human CA9 pre-incubated for 15 mins prior to testing by phenol red-based stopped-flow CO2 hydration assay


Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113352
BindingDB Entry DOI: 10.7270/Q2GF0Z8M
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50567627
PNG
(CHEMBL4853186)
Show SMILES CC(C)OC(=O)C(Nc1ccc(cc1)S(N)(=O)=O)C(=O)OC(C)C
PDB
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20n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant human CA2 pre-incubated for 15 mins prior to testing by phenol red-based stopped-flow CO2 hydration assay


Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113352
BindingDB Entry DOI: 10.7270/Q2GF0Z8M
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (Human))
BDBM50567622
PNG
(CHEMBL4847958)
Show SMILES NS(=O)(=O)c1ccc(NCC(=O)N2CCN(Cc3ccc(Cl)cc3)CC2)cc1
PDB
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21n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant human CA9 pre-incubated for 15 mins prior to testing by phenol red-based stopped-flow CO2 hydration assay


Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113352
BindingDB Entry DOI: 10.7270/Q2GF0Z8M
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM50567630
PNG
(CHEMBL4868440)
Show SMILES CCOC(=O)C(Nc1ccc(cc1)S(N)(=O)=O)C(=O)c1ccccc1
PDB
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22n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant human CA12 pre-incubated for 15 mins prior to testing by phenol red-based stopped-flow CO2 hydration assay


Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113352
BindingDB Entry DOI: 10.7270/Q2GF0Z8M
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM50567640
PNG
(CHEMBL4869094)
Show SMILES CC(C(=O)Nc1ccc(cc1)S(N)(=O)=O)C(=O)c1ccc(Cl)cc1
PDB
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23n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant human CA12 pre-incubated for 15 mins prior to testing by phenol red-based stopped-flow CO2 hydration assay


Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113352
BindingDB Entry DOI: 10.7270/Q2GF0Z8M
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM50567617
PNG
(CHEMBL4878981)
Show SMILES CC(C)(C)C(=O)CNc1cccc(c1)S(N)(=O)=O
PDB
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24n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant human CA12 pre-incubated for 15 mins prior to testing by phenol red-based stopped-flow CO2 hydration assay


Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113352
BindingDB Entry DOI: 10.7270/Q2GF0Z8M
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(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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25n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human carbonic anhydrase 9 assessed as inhibition constant incubated for 15 mins prior to testing by phenol red based stopped-flow CO2 ...


Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113589
BindingDB Entry DOI: 10.7270/Q2CZ3BZH
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM50567629
PNG
(CHEMBL4869470)
Show SMILES COCC(=O)C(Nc1ccc(cc1)S(N)(=O)=O)C(=O)OC
PDB
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25n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant human CA12 pre-incubated for 15 mins prior to testing by phenol red-based stopped-flow CO2 hydration assay


Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113352
BindingDB Entry DOI: 10.7270/Q2GF0Z8M
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM50567610
PNG
(CHEMBL4873880)
Show SMILES NS(=O)(=O)c1ccc(NC2CCN(C2=O)c2ccccc2)cc1
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25n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant human CA12 pre-incubated for 15 mins prior to testing by phenol red-based stopped-flow CO2 hydration assay


Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113352
BindingDB Entry DOI: 10.7270/Q2GF0Z8M
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(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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Article
PubMed
25n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant human CA9 pre-incubated for 15 mins prior to testing by phenol red-based stopped-flow CO2 hydration assay


Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113352
BindingDB Entry DOI: 10.7270/Q2GF0Z8M
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50567612
PNG
(CHEMBL4868341)
Show SMILES NS(=O)(=O)c1ccc(NC2CCN(C2=O)c2nccs2)cc1
PDB
MMDB

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PC cid
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Article
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26n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant human CA2 pre-incubated for 15 mins prior to testing by phenol red-based stopped-flow CO2 hydration assay


Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113352
BindingDB Entry DOI: 10.7270/Q2GF0Z8M
More data for this
Ligand-Target Pair
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