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Compile Data Set for Download or QSAR

Found 1039 hits with Last Name = 'carradori' and Initial = 's'   
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
Amine oxidase [flavin-containing] B


(Homo sapiens (Human))
BDBM50430726
PNG
(CHEMBL2333930)
Show SMILES C[C@H](Cc1ccc(OCCCCCCCCNc2c3CCCCc3nc3cc(Cl)ccc23)cc1)N(C)CC#C
Show InChI InChI=1S/C34H44ClN3O/c1-4-22-38(3)26(2)24-27-15-18-29(19-16-27)39-23-12-8-6-5-7-11-21-36-34-30-13-9-10-14-32(30)37-33-25-28(35)17-20-31(33)34/h1,15-20,25-26H,5-14,21-24H2,2-3H3,(H,36,37)/t26-/m1/s1
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0.129n/an/an/an/an/an/an/an/a



Sapienza Universit£ di Roma

Curated by ChEMBL


Assay Description
Inhibition of human MAOB


J Med Chem 58: 6717-32 (2015)


Article DOI: 10.1021/jm501690r
BindingDB Entry DOI: 10.7270/Q2VT1TWM
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] B


(Homo sapiens (Human))
BDBM50172755
PNG
(1,4-diphenyl-(1E,3E)-1,3-butadiene | CHEMBL198810)
Show SMILES C(\C=C\c1ccccc1)=C/c1ccccc1
Show InChI InChI=1S/C16H14/c1-3-9-15(10-4-1)13-7-8-14-16-11-5-2-6-12-16/h1-14H/b13-7+,14-8+
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0.600n/an/an/an/an/an/an/an/a



Sapienza Universit£ di Roma

Curated by ChEMBL


Assay Description
Inhibition of human MAOB


J Med Chem 58: 6717-32 (2015)


Article DOI: 10.1021/jm501690r
BindingDB Entry DOI: 10.7270/Q2VT1TWM
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
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))
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))
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))
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))
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))
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))
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))
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))
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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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))
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
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 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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5.70n/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



'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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5.70n/an/an/an/an/an/an/an/a



Sapienza University of Rome

Curated by ChEMBL


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


Eur J Med Chem 84: 240-6 (2014)


Article DOI: 10.1016/j.ejmech.2014.07.014
BindingDB Entry DOI: 10.7270/Q2BR8TT1
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Carbonic anhydrase 9


(Homo sapiens (Human))
BDBM50050780
PNG
(CHEMBL3322523)
Show SMILES CC1=CC(=O)N(CC(=O)c2ccccc2)S(=O)(=O)O1
Show InChI InChI=1S/C12H11NO5S/c1-9-7-12(15)13(19(16,17)18-9)8-11(14)10-5-3-2-4-6-10/h2-7H,8H2,1H3
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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 human recombinant carbonic anhydrase 9 by stopped flow CO2 hydration method


Eur J Med Chem 84: 240-6 (2014)


Article DOI: 10.1016/j.ejmech.2014.07.014
BindingDB Entry DOI: 10.7270/Q2BR8TT1
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



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))
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))
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))
BDBM50116443
PNG
(CHEMBL3604409)
Show SMILES CCCN(CCC)S(=O)(=O)c1ccc(cc1)C(=O)N[C@@H](CO)C(O)=O
Show InChI InChI=1S/C16H24N2O6S/c1-3-9-18(10-4-2)25(23,24)13-7-5-12(6-8-13)15(20)17-14(11-19)16(21)22/h5-8,14,19H,3-4,9-11H2,1-2H3,(H,17,20)(H,21,22)/t14-/m0/s1
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8.80n/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
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM50116441
PNG
(CHEMBL3604411)
Show SMILES CCCN(CCC)S(=O)(=O)c1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O
Show InChI InChI=1S/C18H26N2O7S/c1-3-11-20(12-4-2)28(26,27)14-7-5-13(6-8-14)17(23)19-15(18(24)25)9-10-16(21)22/h5-8,15H,3-4,9-12H2,1-2H3,(H,19,23)(H,21,22)(H,24,25)/t15-/m0/s1
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8.90n/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-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
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM50116440
PNG
(CHEMBL3604412)
Show SMILES OC(=O)C(F)(F)F.CCCN(CCC)S(=O)(=O)c1ccc(cc1)C(=O)N[C@@H](CCCCN)C(O)=O
Show InChI InChI=1S/C19H31N3O5S.C2HF3O2/c1-3-13-22(14-4-2)28(26,27)16-10-8-15(9-11-16)18(23)21-17(19(24)25)7-5-6-12-20;3-2(4,5)1(6)7/h8-11,17H,3-7,12-14,20H2,1-2H3,(H,21,23)(H,24,25);(H,6,7)/t17-;/m0./s1
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9.10n/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
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM50116442
PNG
(CHEMBL3604410)
Show SMILES CCCN(CCC)S(=O)(=O)c1ccc(cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(O)=O
Show InChI InChI=1S/C22H28N2O6S/c1-3-13-24(14-4-2)31(29,30)19-11-7-17(8-12-19)21(26)23-20(22(27)28)15-16-5-9-18(25)10-6-16/h5-12,20,25H,3-4,13-15H2,1-2H3,(H,23,26)(H,27,28)/t20-/m0/s1
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9.60n/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-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
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM50092544
PNG
(CHEMBL3586219)
Show SMILES CCCN(CCC)S(=O)(=O)c1ccc(cc1)C(=O)Nc1ccncc1
Show InChI InChI=1S/C18H23N3O3S/c1-3-13-21(14-4-2)25(23,24)17-7-5-15(6-8-17)18(22)20-16-9-11-19-12-10-16/h5-12H,3-4,13-14H2,1-2H3,(H,19,20,22)
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9.90n/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
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM50051108
PNG
(CHEMBL3310916)
Show SMILES CCCN(CCC)S(=O)(=O)c1ccc(cc1)C(=O)Nc1ccccn1
Show InChI InChI=1S/C18H23N3O3S/c1-3-13-21(14-4-2)25(23,24)16-10-8-15(9-11-16)18(22)20-17-7-5-6-12-19-17/h5-12H,3-4,13-14H2,1-2H3,(H,19,20,22)
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9.90n/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
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM50116444
PNG
(CHEMBL3604408)
Show SMILES CCCN(CCC)S(=O)(=O)c1ccc(cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O
Show InChI InChI=1S/C24H29N3O5S/c1-3-13-27(14-4-2)33(31,32)19-11-9-17(10-12-19)23(28)26-22(24(29)30)15-18-16-25-21-8-6-5-7-20(18)21/h5-12,16,22,25H,3-4,13-15H2,1-2H3,(H,26,28)(H,29,30)/t22-/m0/s1
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11n/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
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM50116437
PNG
(CHEMBL3604415)
Show SMILES CCCN(CCC)S(=O)(=O)c1ccc(cc1)C(=O)N[C@@H](CCSC)C(O)=O
Show InChI InChI=1S/C18H28N2O5S2/c1-4-11-20(12-5-2)27(24,25)15-8-6-14(7-9-15)17(21)19-16(18(22)23)10-13-26-3/h6-9,16H,4-5,10-13H2,1-3H3,(H,19,21)(H,22,23)/t16-/m0/s1
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11n/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
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



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

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase-2 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))
BDBM50116390
PNG
(CHEMBL3604420)
Show SMILES CCCN(CCC)S(=O)(=O)c1ccc(cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
Show InChI InChI=1S/C24H30N4O4S/c1-3-13-28(14-4-2)33(31,32)19-11-9-17(10-12-19)24(30)27-22(23(25)29)15-18-16-26-21-8-6-5-7-20(18)21/h5-12,16,22,26H,3-4,13-15H2,1-2H3,(H2,25,29)(H,27,30)/t22-/m0/s1
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12n/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
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



Sapienza University of Rome

Curated by ChEMBL


Assay Description
Inhibition of recombinant human carbonic anhydrase 2 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 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



Sapienza University of Rome

Curated by ChEMBL


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


Eur J Med Chem 84: 240-6 (2014)


Article DOI: 10.1016/j.ejmech.2014.07.014
BindingDB Entry DOI: 10.7270/Q2BR8TT1
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



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

Curated by ChEMBL


Assay Description
Inhibition of human recombinant carbonic anhydrase 2 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))
BDBM50116388
PNG
(CHEMBL3604510)
Show SMILES CCCN(CCC)S(=O)(=O)c1ccc(cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
Show InChI InChI=1S/C22H29N3O5S/c1-3-13-25(14-4-2)31(29,30)19-11-7-17(8-12-19)22(28)24-20(21(23)27)15-16-5-9-18(26)10-6-16/h5-12,20,26H,3-4,13-15H2,1-2H3,(H2,23,27)(H,24,28)/t20-/m0/s1
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12n/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
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM50116386
PNG
(CHEMBL3604511)
Show SMILES CCCN(CCC)S(=O)(=O)c1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(N)=O
Show InChI InChI=1S/C18H27N3O6S/c1-3-11-21(12-4-2)28(26,27)14-7-5-13(6-8-14)18(25)20-15(17(19)24)9-10-16(22)23/h5-8,15H,3-4,9-12H2,1-2H3,(H2,19,24)(H,20,25)(H,22,23)/t15-/m0/s1
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12n/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
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM50116365
PNG
(CHEMBL3604512)
Show SMILES OC(=O)C(F)(F)F.CCCN(CCC)S(=O)(=O)c1ccc(cc1)C(=O)N[C@@H](CCCCN)C(N)=O
Show InChI InChI=1S/C19H32N4O4S.C2HF3O2/c1-3-13-23(14-4-2)28(26,27)16-10-8-15(9-11-16)19(25)22-17(18(21)24)7-5-6-12-20;3-2(4,5)1(6)7/h8-11,17H,3-7,12-14,20H2,1-2H3,(H2,21,24)(H,22,25);(H,6,7)/t17-;/m0./s1
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12n/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
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM50116364
PNG
(CHEMBL3604513)
Show SMILES OC(=O)C(F)(F)F.CCCN(CCC)S(=O)(=O)c1ccc(cc1)C(=O)N[C@@H](CCCNC(N)=N)C(N)=O
Show InChI InChI=1S/C19H32N6O4S.C2HF3O2/c1-3-12-25(13-4-2)30(28,29)15-9-7-14(8-10-15)18(27)24-16(17(20)26)6-5-11-23-19(21)22;3-2(4,5)1(6)7/h7-10,16H,3-6,11-13H2,1-2H3,(H2,20,26)(H,24,27)(H4,21,22,23);(H,6,7)/t16-;/m0./s1
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12n/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
Carbonic anhydrase 2


(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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13n/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-2 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))
BDBM50051110
PNG
(CHEMBL3310914)
Show SMILES CCCN(CCC)S(=O)(=O)c1ccc(cc1)C(=O)NCCN1CCOCC1
Show InChI InChI=1S/C19H31N3O4S/c1-3-10-22(11-4-2)27(24,25)18-7-5-17(6-8-18)19(23)20-9-12-21-13-15-26-16-14-21/h5-8H,3-4,9-16H2,1-2H3,(H,20,23)
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15n/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
Carbonic anhydrase 9


(Homo sapiens (Human))
BDBM50116435
PNG
(CHEMBL3604417)
Show SMILES CCCN(CCC)S(=O)(=O)c1ccc(cc1)C(=O)N[C@@H](C)C(N)=O
Show InChI InChI=1S/C16H25N3O4S/c1-4-10-19(11-5-2)24(22,23)14-8-6-13(7-9-14)16(21)18-12(3)15(17)20/h6-9,12H,4-5,10-11H2,1-3H3,(H2,17,20)(H,18,21)/t12-/m0/s1
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15n/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))
BDBM50143905
PNG
(CHEMBL3759443)
Show SMILES FC(F)(F)c1ccccc1CN1C(=O)c2ccccc2S1(=O)=O
Show InChI InChI=1S/C15H10F3NO3S/c16-15(17,18)12-7-3-1-5-10(12)9-19-14(20)11-6-2-4-8-13(11)23(19,21)22/h1-8H,9H2
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15n/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))
BDBM50050779
PNG
(CHEMBL3322524)
Show SMILES CC1=CC(OCC(=O)c2ccccc2)=NS(=O)(=O)O1
Show InChI InChI=1S/C12H11NO5S/c1-9-7-12(13-19(15,16)18-9)17-8-11(14)10-5-3-2-4-6-10/h2-7H,8H2,1H3
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15n/an/an/an/an/an/an/an/a



Sapienza University of Rome

Curated by ChEMBL


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


Eur J Med Chem 84: 240-6 (2014)


Article DOI: 10.1016/j.ejmech.2014.07.014
BindingDB Entry DOI: 10.7270/Q2BR8TT1
More data for this
Ligand-Target Pair
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