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Compile Data Set for Download or QSAR

Found 791 hits with Last Name = 'akdemir' 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))
BDBM50067987
PNG
(CHEMBL3400811)
Show SMILES CC(C)(C)C(=O)NC1CCCN(C1)C([S-])=S
Show InChI InChI=1S/C11H20N2OS2.K/c1-11(2,3)9(14)12-8-5-4-6-13(7-8)10(15)16;/h8H,4-7H2,1-3H3,(H,12,14)(H,15,16);/q;+1/p-1
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0.760n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of human recombinant carbonic anhydrase 12 expressed in Escherichia coli pre-incubated for 15 mins by stopped-flow CO2 hydration assay


Bioorg Med Chem 23: 2368-76 (2015)


Article DOI: 10.1016/j.bmc.2015.03.068
BindingDB Entry DOI: 10.7270/Q2XW4MHN
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (human))
BDBM50067994
PNG
(CHEMBL3400798)
Show SMILES OCCCNC([S-])=S
Show InChI InChI=1S/C4H9NOS2/c6-3-1-2-5-4(7)8/h6H,1-3H2,(H2,5,7,8)/p-1
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0.910n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of human recombinant carbonic anhydrase 9 expressed in Escherichia coli pre-incubated for 15 mins by stopped-flow CO2 hydration assay


Bioorg Med Chem 23: 2368-76 (2015)


Article DOI: 10.1016/j.bmc.2015.03.068
BindingDB Entry DOI: 10.7270/Q2XW4MHN
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (human))
BDBM50067992
PNG
(CHEMBL3400816)
Show SMILES NS(=O)(=O)c1ccc(CCNC([S-])=S)cc1
Show InChI InChI=1S/C9H12N2O2S3/c10-16(12,13)8-3-1-7(2-4-8)5-6-11-9(14)15/h1-4H,5-6H2,(H2,10,12,13)(H2,11,14,15)/p-1
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0.910n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of human recombinant carbonic anhydrase 9 expressed in Escherichia coli pre-incubated for 15 mins by stopped-flow CO2 hydration assay


Bioorg Med Chem 23: 2368-76 (2015)


Article DOI: 10.1016/j.bmc.2015.03.068
BindingDB Entry DOI: 10.7270/Q2XW4MHN
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (human))
BDBM50067948
PNG
(CHEMBL3400804)
Show SMILES [S-]C(=S)N1CCCCC1
Show InChI InChI=1S/C6H11NS2/c8-6(9)7-4-2-1-3-5-7/h1-5H2,(H,8,9)/p-1
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0.920n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of human recombinant carbonic anhydrase 9 expressed in Escherichia coli pre-incubated for 15 mins by stopped-flow CO2 hydration assay


Bioorg Med Chem 23: 2368-76 (2015)


Article DOI: 10.1016/j.bmc.2015.03.068
BindingDB Entry DOI: 10.7270/Q2XW4MHN
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (human))
BDBM50067987
PNG
(CHEMBL3400811)
Show SMILES CC(C)(C)C(=O)NC1CCCN(C1)C([S-])=S
Show InChI InChI=1S/C11H20N2OS2.K/c1-11(2,3)9(14)12-8-5-4-6-13(7-8)10(15)16;/h8H,4-7H2,1-3H3,(H,12,14)(H,15,16);/q;+1/p-1
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0.970n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of human recombinant carbonic anhydrase 9 expressed in Escherichia coli pre-incubated for 15 mins by stopped-flow CO2 hydration assay


Bioorg Med Chem 23: 2368-76 (2015)


Article DOI: 10.1016/j.bmc.2015.03.068
BindingDB Entry DOI: 10.7270/Q2XW4MHN
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (human))
BDBM50067995
PNG
(CHEMBL3400799)
Show SMILES OCCCCNC([S-])=S
Show InChI InChI=1S/C5H11NOS2/c7-4-2-1-3-6-5(8)9/h7H,1-4H2,(H2,6,8,9)/p-1
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0.970n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of human recombinant carbonic anhydrase 9 expressed in Escherichia coli pre-incubated for 15 mins by stopped-flow CO2 hydration assay


Bioorg Med Chem 23: 2368-76 (2015)


Article DOI: 10.1016/j.bmc.2015.03.068
BindingDB Entry DOI: 10.7270/Q2XW4MHN
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (human))
BDBM50116436
PNG
(CHEMBL3604416)
Show SMILES CCCN(CCC)S(=O)(=O)c1ccc(cc1)C(=O)NCC(N)=O
Show InChI InChI=1S/C15H23N3O4S/c1-3-9-18(10-4-2)23(21,22)13-7-5-12(6-8-13)15(20)17-11-14(16)19/h5-8H,3-4,9-11H2,1-2H3,(H2,16,19)(H,17,20)
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1.90n/an/an/an/an/an/an/an/a



'G. D'Annunzio' University of Chieti-Pescara

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase-9 incubated for 15 mins by stopped-flow CO2 hydration assay


Bioorg Med Chem 23: 5311-8 (2015)


Article DOI: 10.1016/j.bmc.2015.07.066
BindingDB Entry DOI: 10.7270/Q2D50PQR
More data for this
Ligand-Target Pair
Acetylcholine Binding protein


(Aplysia Californica)
BDBM50080818
PNG
((-)-lobeline | 2-(6-(2-Hydroxy-2-phenylethyl)-1-me...)
Show SMILES CN1[C@H](C[C@H](O)c2ccccc2)CCC[C@@H]1CC(=O)c1ccccc1
Show InChI InChI=1S/C22H27NO2/c1-23-19(15-21(24)17-9-4-2-5-10-17)13-8-14-20(23)16-22(25)18-11-6-3-7-12-18/h2-7,9-12,19-21,24H,8,13-16H2,1H3/t19-,20+,21-/m0/s1
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2.51n/an/an/an/an/an/an/an/a



VU University Amsterdam

Curated by ChEMBL


Assay Description
Displacement of [3H]epibatidine from Aplysia californica acetylcholine binding protein expressed using baculoviral system after 1.5 hrs by scintillat...


Bioorg Med Chem Lett 22: 1448-54 (2012)


Article DOI: 10.1016/j.bmcl.2011.12.008
BindingDB Entry DOI: 10.7270/Q26Q1ZHD
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (human))
BDBM50067996
PNG
(CHEMBL3400800)
Show SMILES OCCCCCNC([S-])=S
Show InChI InChI=1S/C6H13NOS2/c8-5-3-1-2-4-7-6(9)10/h8H,1-5H2,(H2,7,9,10)/p-1
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2.60n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of human recombinant carbonic anhydrase 9 expressed in Escherichia coli pre-incubated for 15 mins by stopped-flow CO2 hydration assay


Bioorg Med Chem 23: 2368-76 (2015)


Article DOI: 10.1016/j.bmc.2015.03.068
BindingDB Entry DOI: 10.7270/Q2XW4MHN
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (human))
BDBM50116389
PNG
(CHEMBL3604509)
Show SMILES CCCN(CCC)S(=O)(=O)c1ccc(cc1)C(=O)N[C@@H](CO)C(N)=O
Show InChI InChI=1S/C16H25N3O5S/c1-3-9-19(10-4-2)25(23,24)13-7-5-12(6-8-13)16(22)18-14(11-20)15(17)21/h5-8,14,20H,3-4,9-11H2,1-2H3,(H2,17,21)(H,18,22)/t14-/m0/s1
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2.60n/an/an/an/an/an/an/an/a



'G. D'Annunzio' University of Chieti-Pescara

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase-9 incubated for 15 mins by stopped-flow CO2 hydration assay


Bioorg Med Chem 23: 5311-8 (2015)


Article DOI: 10.1016/j.bmc.2015.07.066
BindingDB Entry DOI: 10.7270/Q2D50PQR
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (human))
BDBM50004946
PNG
(CHEMBL2380751)
Show SMILES [K+].[S-]C(=S)OCCc1ccccn1
Show InChI InChI=1S/C8H9NOS2.K/c11-8(12)10-6-4-7-3-1-2-5-9-7;/h1-3,5H,4,6H2,(H,11,12);/q;+1/p-1
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3.60n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of recombinant human CA12 transmembrane isoform preincubated for 15 mins by stopped-flow CO2 hydration assay


J Med Chem 56: 4691-700 (2013)


Article DOI: 10.1021/jm400414j
BindingDB Entry DOI: 10.7270/Q2M61MSD
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (human))
BDBM50143988
PNG
(CHEMBL3759518)
Show SMILES CC1=CC(OCC(=O)c2ccc(Br)cc2)=NS(=O)(=O)O1
Show InChI InChI=1S/C12H10BrNO5S/c1-8-6-12(14-20(16,17)19-8)18-7-11(15)9-2-4-10(13)5-3-9/h2-6H,7H2,1H3
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3.60n/an/an/an/an/an/an/an/a



'G. D'Annunzio' University of Chieti-Pescara

Curated by ChEMBL


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


Bioorg Med Chem 24: 1095-105 (2016)


Article DOI: 10.1016/j.bmc.2016.01.038
BindingDB Entry DOI: 10.7270/Q27S7QNK
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (human))
BDBM50067992
PNG
(CHEMBL3400816)
Show SMILES NS(=O)(=O)c1ccc(CCNC([S-])=S)cc1
Show InChI InChI=1S/C9H12N2O2S3/c10-16(12,13)8-3-1-7(2-4-8)5-6-11-9(14)15/h1-4H,5-6H2,(H2,10,12,13)(H2,11,14,15)/p-1
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3.90n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of human recombinant carbonic anhydrase 12 expressed in Escherichia coli pre-incubated for 15 mins by stopped-flow CO2 hydration assay


Bioorg Med Chem 23: 2368-76 (2015)


Article DOI: 10.1016/j.bmc.2015.03.068
BindingDB Entry DOI: 10.7270/Q2XW4MHN
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (human))
BDBM95979
PNG
(2-[2-(2,4-dichlorophenyl)-2-keto-ethyl]-1,1-diketo...)
Show SMILES Clc1ccc(C(=O)CN2C(=O)c3ccccc3S2(=O)=O)c(Cl)c1
Show InChI InChI=1S/C15H9Cl2NO4S/c16-9-5-6-10(12(17)7-9)13(19)8-18-15(20)11-3-1-2-4-14(11)23(18,21)22/h1-7H,8H2
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3.90n/an/an/an/an/an/an/an/a



'G. D'Annunzio' University of Chieti-Pescara

Curated by ChEMBL


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


Bioorg Med Chem 24: 1095-105 (2016)


Article DOI: 10.1016/j.bmc.2016.01.038
BindingDB Entry DOI: 10.7270/Q27S7QNK
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (human))
BDBM50143989
PNG
(CHEMBL3759567)
Show SMILES CC1=CC(=O)N(CC(=O)c2ccc(cc2)[N+]([O-])=O)S(=O)(=O)O1
Show InChI InChI=1S/C12H10N2O7S/c1-8-6-12(16)13(22(19,20)21-8)7-11(15)9-2-4-10(5-3-9)14(17)18/h2-6H,7H2,1H3
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3.90n/an/an/an/an/an/an/an/a



'G. D'Annunzio' University of Chieti-Pescara

Curated by ChEMBL


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


Bioorg Med Chem 24: 1095-105 (2016)


Article DOI: 10.1016/j.bmc.2016.01.038
BindingDB Entry DOI: 10.7270/Q27S7QNK
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (human))
BDBM50143993
PNG
(CHEMBL3758979)
Show SMILES [O-][N+](=O)c1ccccc1SN1C(=O)c2ccccc2S1(=O)=O
Show InChI InChI=1S/C13H8N2O5S2/c16-13-9-5-1-4-8-12(9)22(19,20)15(13)21-11-7-3-2-6-10(11)14(17)18/h1-8H
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4n/an/an/an/an/an/an/an/a



'G. D'Annunzio' University of Chieti-Pescara

Curated by ChEMBL


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


Bioorg Med Chem 24: 1095-105 (2016)


Article DOI: 10.1016/j.bmc.2016.01.038
BindingDB Entry DOI: 10.7270/Q27S7QNK
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (human))
BDBM50143991
PNG
(CHEMBL3758428)
Show SMILES CC1=CC(=O)N(CC(=O)c2ccc(cc2)-c2ccccc2)S(=O)(=O)O1
Show InChI InChI=1S/C18H15NO5S/c1-13-11-18(21)19(25(22,23)24-13)12-17(20)16-9-7-15(8-10-16)14-5-3-2-4-6-14/h2-11H,12H2,1H3
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4n/an/an/an/an/an/an/an/a



'G. D'Annunzio' University of Chieti-Pescara

Curated by ChEMBL


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


Bioorg Med Chem 24: 1095-105 (2016)


Article DOI: 10.1016/j.bmc.2016.01.038
BindingDB Entry DOI: 10.7270/Q27S7QNK
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (human))
BDBM50143990
PNG
(CHEMBL3759876)
Show SMILES CC1=CC(=O)N(CC(=O)c2ccc(cc2)C#N)S(=O)(=O)O1
Show InChI InChI=1S/C13H10N2O5S/c1-9-6-13(17)15(21(18,19)20-9)8-12(16)11-4-2-10(7-14)3-5-11/h2-6H,8H2,1H3
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4.10n/an/an/an/an/an/an/an/a



'G. D'Annunzio' University of Chieti-Pescara

Curated by ChEMBL


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


Bioorg Med Chem 24: 1095-105 (2016)


Article DOI: 10.1016/j.bmc.2016.01.038
BindingDB Entry DOI: 10.7270/Q27S7QNK
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (human))
BDBM50143902
PNG
(CHEBI:74235 | CHEMBL79350)
Show SMILES O=C1NCc2ccccc12
Show InChI InChI=1S/C8H7NO/c10-8-7-4-2-1-3-6(7)5-9-8/h1-4H,5H2,(H,9,10)
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4.10n/an/an/an/an/an/an/an/a



'G. D'Annunzio' University of Chieti-Pescara

Curated by ChEMBL


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


Bioorg Med Chem 24: 1095-105 (2016)


Article DOI: 10.1016/j.bmc.2016.01.038
BindingDB Entry DOI: 10.7270/Q27S7QNK
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (human))
BDBM16417
PNG
((1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)acetic aci...)
Show SMILES OC(=O)CN1C(=O)c2ccccc2C1=O
Show InChI InChI=1S/C10H7NO4/c12-8(13)5-11-9(14)6-3-1-2-4-7(6)10(11)15/h1-4H,5H2,(H,12,13)
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4.30n/an/an/an/an/an/an/an/a



'G. D'Annunzio' University of Chieti-Pescara

Curated by ChEMBL


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


Bioorg Med Chem 24: 1095-105 (2016)


Article DOI: 10.1016/j.bmc.2016.01.038
BindingDB Entry DOI: 10.7270/Q27S7QNK
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (human))
BDBM50143980
PNG
(CHEMBL3758923)
Show SMILES Brc1ccc(CN2C(=O)c3ccccc3S2(=O)=O)cc1
Show InChI InChI=1S/C14H10BrNO3S/c15-11-7-5-10(6-8-11)9-16-14(17)12-3-1-2-4-13(12)20(16,18)19/h1-8H,9H2
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PubMed
4.30n/an/an/an/an/an/an/an/a



'G. D'Annunzio' University of Chieti-Pescara

Curated by ChEMBL


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


Bioorg Med Chem 24: 1095-105 (2016)


Article DOI: 10.1016/j.bmc.2016.01.038
BindingDB Entry DOI: 10.7270/Q27S7QNK
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (human))
BDBM50004946
PNG
(CHEMBL2380751)
Show SMILES [K+].[S-]C(=S)OCCc1ccccn1
Show InChI InChI=1S/C8H9NOS2.K/c11-8(12)10-6-4-7-3-1-2-5-9-7;/h1-3,5H,4,6H2,(H,11,12);/q;+1/p-1
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4.30n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of recombinant human CA9 transmembrane isoform preincubated for 15 mins by stopped-flow CO2 hydration assay


J Med Chem 56: 4691-700 (2013)


Article DOI: 10.1021/jm400414j
BindingDB Entry DOI: 10.7270/Q2M61MSD
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (human))
BDBM50143986
PNG
(CHEMBL3758420)
Show SMILES CC1=CC(=O)N(Cc2ccc(cc2)[N+]([O-])=O)S(=O)(=O)O1
Show InChI InChI=1S/C11H10N2O6S/c1-8-6-11(14)12(20(17,18)19-8)7-9-2-4-10(5-3-9)13(15)16/h2-6H,7H2,1H3
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4.30n/an/an/an/an/an/an/an/a



'G. D'Annunzio' University of Chieti-Pescara

Curated by ChEMBL


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


Bioorg Med Chem 24: 1095-105 (2016)


Article DOI: 10.1016/j.bmc.2016.01.038
BindingDB Entry DOI: 10.7270/Q27S7QNK
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (human))
BDBM50143979
PNG
(CHEMBL3759331)
Show SMILES Clc1ccc(CN2C(=O)c3ccccc3S2(=O)=O)cc1
Show InChI InChI=1S/C14H10ClNO3S/c15-11-7-5-10(6-8-11)9-16-14(17)12-3-1-2-4-13(12)20(16,18)19/h1-8H,9H2
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4.40n/an/an/an/an/an/an/an/a



'G. D'Annunzio' University of Chieti-Pescara

Curated by ChEMBL


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


Bioorg Med Chem 24: 1095-105 (2016)


Article DOI: 10.1016/j.bmc.2016.01.038
BindingDB Entry DOI: 10.7270/Q27S7QNK
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (human))
BDBM50143985
PNG
(CHEMBL3758373)
Show SMILES CC1=CC(=O)N(Cc2ccc(Cl)cc2)S(=O)(=O)O1
Show InChI InChI=1S/C11H10ClNO4S/c1-8-6-11(14)13(18(15,16)17-8)7-9-2-4-10(12)5-3-9/h2-6H,7H2,1H3
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4.5n/an/an/an/an/an/an/an/a



'G. D'Annunzio' University of Chieti-Pescara

Curated by ChEMBL


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


Bioorg Med Chem 24: 1095-105 (2016)


Article DOI: 10.1016/j.bmc.2016.01.038
BindingDB Entry DOI: 10.7270/Q27S7QNK
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (human))
BDBM50143977
PNG
(CHEMBL3760060)
Show SMILES FC(F)(F)c1ccc(CN2C(=O)c3ccccc3S2(=O)=O)cc1
Show InChI InChI=1S/C15H10F3NO3S/c16-15(17,18)11-7-5-10(6-8-11)9-19-14(20)12-3-1-2-4-13(12)23(19,21)22/h1-8H,9H2
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4.70n/an/an/an/an/an/an/an/a



'G. D'Annunzio' University of Chieti-Pescara

Curated by ChEMBL


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


Bioorg Med Chem 24: 1095-105 (2016)


Article DOI: 10.1016/j.bmc.2016.01.038
BindingDB Entry DOI: 10.7270/Q27S7QNK
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (human))
BDBM50067996
PNG
(CHEMBL3400800)
Show SMILES OCCCCCNC([S-])=S
Show InChI InChI=1S/C6H13NOS2/c8-5-3-1-2-4-7-6(9)10/h8H,1-5H2,(H2,7,9,10)/p-1
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4.70n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of human recombinant carbonic anhydrase 12 expressed in Escherichia coli pre-incubated for 15 mins by stopped-flow CO2 hydration assay


Bioorg Med Chem 23: 2368-76 (2015)


Article DOI: 10.1016/j.bmc.2015.03.068
BindingDB Entry DOI: 10.7270/Q2XW4MHN
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (human))
BDBM50143984
PNG
(CHEMBL3759099)
Show SMILES CC1=CC(=O)N(Cc2ccc(F)cc2)S(=O)(=O)O1
Show InChI InChI=1S/C11H10FNO4S/c1-8-6-11(14)13(18(15,16)17-8)7-9-2-4-10(12)5-3-9/h2-6H,7H2,1H3
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4.90n/an/an/an/an/an/an/an/a



'G. D'Annunzio' University of Chieti-Pescara

Curated by ChEMBL


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


Bioorg Med Chem 24: 1095-105 (2016)


Article DOI: 10.1016/j.bmc.2016.01.038
BindingDB Entry DOI: 10.7270/Q27S7QNK
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor protein alpha-4/beta-2 subunit


(Homo sapiens (Human)-Homo sapiens (human))
BDBM50080818
PNG
((-)-lobeline | 2-(6-(2-Hydroxy-2-phenylethyl)-1-me...)
Show SMILES CN1[C@H](C[C@H](O)c2ccccc2)CCC[C@@H]1CC(=O)c1ccccc1
Show InChI InChI=1S/C22H27NO2/c1-23-19(15-21(24)17-9-4-2-5-10-17)13-8-14-20(23)16-22(25)18-11-6-3-7-12-18/h2-7,9-12,19-21,24H,8,13-16H2,1H3/t19-,20+,21-/m0/s1
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5.01n/an/an/an/an/an/an/an/a



VU University Amsterdam

Curated by ChEMBL


Assay Description
Displacement of [3H]epibatidine from human nAChR alpha4beta2 receptor expressed in human HEK293T cells by scintillation counting


Bioorg Med Chem Lett 22: 1448-54 (2012)


Article DOI: 10.1016/j.bmcl.2011.12.008
BindingDB Entry DOI: 10.7270/Q26Q1ZHD
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (human))
BDBM50143943
PNG
(CHEMBL3759375)
Show SMILES Cc1ccc(CN2C(=O)c3ccccc3S2(=O)=O)cc1
Show InChI InChI=1S/C15H13NO3S/c1-11-6-8-12(9-7-11)10-16-15(17)13-4-2-3-5-14(13)20(16,18)19/h2-9H,10H2,1H3
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5.10n/an/an/an/an/an/an/an/a



'G. D'Annunzio' University of Chieti-Pescara

Curated by ChEMBL


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


Bioorg Med Chem 24: 1095-105 (2016)


Article DOI: 10.1016/j.bmc.2016.01.038
BindingDB Entry DOI: 10.7270/Q27S7QNK
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (human))
BDBM50004947
PNG
(CHEMBL2380750)
Show SMILES [K+].[S-]C(=S)OCC(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C15H14OS2.K/c17-15(18)16-11-14(12-7-3-1-4-8-12)13-9-5-2-6-10-13;/h1-10,14H,11H2,(H,17,18);/q;+1/p-1
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5.40n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of recombinant human CA2 cytosolic isoform preincubated for 15 mins by stopped-flow CO2 hydration assay


J Med Chem 56: 4691-700 (2013)


Article DOI: 10.1021/jm400414j
BindingDB Entry DOI: 10.7270/Q2M61MSD
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (human))
BDBM50143992
PNG
(CHEMBL3760113)
Show SMILES CC1=CC(OCC(=O)c2ccc(Cl)cc2Cl)=NS(=O)(=O)O1
Show InChI InChI=1S/C12H9Cl2NO5S/c1-7-4-12(15-21(17,18)20-7)19-6-11(16)9-3-2-8(13)5-10(9)14/h2-5H,6H2,1H3
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5.5n/an/an/an/an/an/an/an/a



'G. D'Annunzio' University of Chieti-Pescara

Curated by ChEMBL


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


Bioorg Med Chem 24: 1095-105 (2016)


Article DOI: 10.1016/j.bmc.2016.01.038
BindingDB Entry DOI: 10.7270/Q27S7QNK
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (human))
BDBM50143987
PNG
(CHEMBL3760047)
Show SMILES COc1cccc(c1)C(=O)CN1C(=O)C=C(C)OS1(=O)=O
Show InChI InChI=1S/C13H13NO6S/c1-9-6-13(16)14(21(17,18)20-9)8-12(15)10-4-3-5-11(7-10)19-2/h3-7H,8H2,1-2H3
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5.60n/an/an/an/an/an/an/an/a



'G. D'Annunzio' University of Chieti-Pescara

Curated by ChEMBL


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


Bioorg Med Chem 24: 1095-105 (2016)


Article DOI: 10.1016/j.bmc.2016.01.038
BindingDB Entry DOI: 10.7270/Q27S7QNK
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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5.60n/an/an/an/an/an/an/an/a



Istanbul University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant carbonic anhydrase-12-mediated CO2 hydration preincubated for 10 mins by stopped-flow assay


Bioorg Med Chem 21: 1386-91 (2013)


Article DOI: 10.1016/j.bmc.2012.12.037
BindingDB Entry DOI: 10.7270/Q2474C61
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Carbonic anhydrase


(Homo sapiens (human))
BDBM50004930
PNG
(CHEMBL2380747)
Show SMILES [K+].CC(C)(C)OC(=O)NCCCCOC([S-])=S
Show InChI InChI=1S/C10H19NO3S2.K/c1-10(2,3)14-8(12)11-6-4-5-7-13-9(15)16;/h4-7H2,1-3H3,(H,11,12)(H,15,16);/q;+1/p-1
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5.60n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of recombinant human CA1 cytosolic isoform preincubated for 15 mins by stopped-flow CO2 hydration assay


J Med Chem 56: 4691-700 (2013)


Article DOI: 10.1021/jm400414j
BindingDB Entry DOI: 10.7270/Q2M61MSD
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



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of human recombinant carbonic anhydrase 12 expressed in Escherichia coli pre-incubated for 15 mins by stopped-flow CO2 hydration assay


Bioorg Med Chem 23: 2368-76 (2015)


Article DOI: 10.1016/j.bmc.2015.03.068
BindingDB Entry DOI: 10.7270/Q2XW4MHN
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



University of Chieti-Pescara

Curated by ChEMBL


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


Bioorg Med Chem 23: 2975-81 (2015)


Article DOI: 10.1016/j.bmc.2015.05.013
BindingDB Entry DOI: 10.7270/Q2WH2RRK
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



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of recombinant human CA12 transmembrane isoform preincubated for 15 mins by stopped-flow CO2 hydration assay


J Med Chem 56: 4691-700 (2013)


Article DOI: 10.1021/jm400414j
BindingDB Entry DOI: 10.7270/Q2M61MSD
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



Sapienza University of Rome

Curated by ChEMBL


Assay Description
Inhibition of recombinant human carbonic anhydrase 12 after 15 mins by stopped flow CO2 hydration assay


Bioorg Med Chem 22: 3982-8 (2014)


Article DOI: 10.1016/j.bmc.2014.06.003
BindingDB Entry DOI: 10.7270/Q2ST7RHH
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



'G. D'Annunzio' University of Chieti-Pescara

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase-12 incubated for 15 mins by stopped-flow CO2 hydration assay


Bioorg Med Chem 23: 5311-8 (2015)


Article DOI: 10.1016/j.bmc.2015.07.066
BindingDB Entry DOI: 10.7270/Q2D50PQR
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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6n/an/an/an/an/an/an/an/a



'G. D'Annunzio' University of Chieti-Pescara

Curated by ChEMBL


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


Bioorg Med Chem 24: 1095-105 (2016)


Article DOI: 10.1016/j.bmc.2016.01.038
BindingDB Entry DOI: 10.7270/Q27S7QNK
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Carbonic anhydrase 12


(Homo sapiens (human))
BDBM50143982
PNG
(CHEMBL3759447)
Show SMILES COc1cccc(c1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O
Show InChI InChI=1S/C16H13NO5S/c1-22-12-6-4-5-11(9-12)14(18)10-17-16(19)13-7-2-3-8-15(13)23(17,20)21/h2-9H,10H2,1H3
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6n/an/an/an/an/an/an/an/a



'G. D'Annunzio' University of Chieti-Pescara

Curated by ChEMBL


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


Bioorg Med Chem 24: 1095-105 (2016)


Article DOI: 10.1016/j.bmc.2016.01.038
BindingDB Entry DOI: 10.7270/Q27S7QNK
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (human))
BDBM50004948
PNG
(CHEMBL2380749)
Show SMILES [K+].[S-]C(=S)OCc1ccccc1
Show InChI InChI=1S/C8H8OS2.K/c10-8(11)9-6-7-4-2-1-3-5-7;/h1-5H,6H2,(H,10,11);/q;+1/p-1
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6n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of recombinant human CA12 transmembrane isoform preincubated for 15 mins by stopped-flow CO2 hydration assay


J Med Chem 56: 4691-700 (2013)


Article DOI: 10.1021/jm400414j
BindingDB Entry DOI: 10.7270/Q2M61MSD
More data for this
Ligand-Target Pair
Carbonic anhydrase


(Homo sapiens (human))
BDBM50004949
PNG
(CHEMBL2380748)
Show SMILES [K+].CC(C)(C)OC(=O)NCCCCCCOC([S-])=S
Show InChI InChI=1S/C12H23NO3S2.K/c1-12(2,3)16-10(14)13-8-6-4-5-7-9-15-11(17)18;/h4-9H2,1-3H3,(H,13,14)(H,17,18);/q;+1/p-1
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6.30n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of recombinant human CA1 cytosolic isoform preincubated for 15 mins by stopped-flow CO2 hydration assay


J Med Chem 56: 4691-700 (2013)


Article DOI: 10.1021/jm400414j
BindingDB Entry DOI: 10.7270/Q2M61MSD
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (human))
BDBM50004944
PNG
(CHEMBL2380753)
Show SMILES [K+].[S-]C(=S)OCCC12CC3CC(CC(C3)C1)C2
Show InChI InChI=1S/C13H20OS2.K/c15-12(16)14-2-1-13-6-9-3-10(7-13)5-11(4-9)8-13;/h9-11H,1-8H2,(H,15,16);/q;+1/p-1
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6.40n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of recombinant human CA2 cytosolic isoform preincubated for 15 mins by stopped-flow CO2 hydration assay


J Med Chem 56: 4691-700 (2013)


Article DOI: 10.1021/jm400414j
BindingDB Entry DOI: 10.7270/Q2M61MSD
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (human))
BDBM50067994
PNG
(CHEMBL3400798)
Show SMILES OCCCNC([S-])=S
Show InChI InChI=1S/C4H9NOS2/c6-3-1-2-5-4(7)8/h6H,1-3H2,(H2,5,7,8)/p-1
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6.5n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of human recombinant carbonic anhydrase 12 expressed in Escherichia coli pre-incubated for 15 mins by stopped-flow CO2 hydration assay


Bioorg Med Chem 23: 2368-76 (2015)


Article DOI: 10.1016/j.bmc.2015.03.068
BindingDB Entry DOI: 10.7270/Q2XW4MHN
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (human))
BDBM50373123
PNG
(CHEMBL404954)
Show SMILES [S-]C(=S)OC1CC2CC1C1CCCC21
Show InChI InChI=1S/C11H16OS2/c13-11(14)12-10-5-6-4-9(10)8-3-1-2-7(6)8/h6-10H,1-5H2,(H,13,14)/p-1
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6.60n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of recombinant human CA2 cytosolic isoform preincubated for 15 mins by stopped-flow CO2 hydration assay


J Med Chem 56: 4691-700 (2013)


Article DOI: 10.1021/jm400414j
BindingDB Entry DOI: 10.7270/Q2M61MSD
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (human))
BDBM50004943
PNG
(CHEMBL2380754)
Show SMILES [K+].[S-]C(=S)SCc1ccccc1
Show InChI InChI=1S/C8H8S3.K/c9-8(10)11-6-7-4-2-1-3-5-7;/h1-5H,6H2,(H,9,10);/q;+1/p-1
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6.70n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of recombinant human CA12 transmembrane isoform preincubated for 15 mins by stopped-flow CO2 hydration assay


J Med Chem 56: 4691-700 (2013)


Article DOI: 10.1021/jm400414j
BindingDB Entry DOI: 10.7270/Q2M61MSD
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (human))
BDBM50067989
PNG
(CHEMBL3400813)
Show SMILES [O-]C(=O)C1COCCN1C([S-])=S
Show InChI InChI=1S/C6H9NO3S2.2Na/c8-5(9)4-3-10-2-1-7(4)6(11)12;;/h4H,1-3H2,(H,8,9)(H,11,12);;/q;2*+1/p-2
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6.70n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of human recombinant carbonic anhydrase 9 expressed in Escherichia coli pre-incubated for 15 mins by stopped-flow CO2 hydration assay


Bioorg Med Chem 23: 2368-76 (2015)


Article DOI: 10.1016/j.bmc.2015.03.068
BindingDB Entry DOI: 10.7270/Q2XW4MHN
More data for this
Ligand-Target Pair
Carbonic anhydrase


(Homo sapiens (human))
BDBM50429222
PNG
(CHEMBL2331569)
Show SMILES NS(=O)(=O)c1ccc(CCN2S(=O)(=O)c3ccccc3S2(=O)=O)cc1
Show InChI InChI=1S/C14H14N2O6S3/c15-23(17,18)12-7-5-11(6-8-12)9-10-16-24(19,20)13-3-1-2-4-14(13)25(16,21)22/h1-8H,9-10H2,(H2,15,17,18)
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7.20n/an/an/an/an/an/an/an/a



Istanbul University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant carbonic anhydrase-1-mediated CO2 hydration preincubated for 10 mins by stopped-flow assay


Bioorg Med Chem 21: 1386-91 (2013)


Article DOI: 10.1016/j.bmc.2012.12.037
BindingDB Entry DOI: 10.7270/Q2474C61
More data for this
Ligand-Target Pair
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