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Compile Data Set for Download or QSAR

Found 632 hits with Last Name = 'kumari' 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
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50562066
PNG
(CHEMBL4756661)
Show SMILES CCCCCn1cc(-c2nc(no2)C23CC4CC(CC(C4)C2)C3)c(=O)c2cc(ccc12)-c1ccco1 |THB:18:17:14:20.19.21,18:19:16.17.22:14,21:19:16:22.13.14,21:13:16:20.18.19|
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0.400n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [3H]CP-55940 from human CB2 receptor expressed in HEK cells by competitive binding assay


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c00530
BindingDB Entry DOI: 10.7270/Q2W95DW9
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50572410
PNG
(CHEMBL4869520)
Show SMILES CCc1ccc(NCC(=O)NCc2ccc(cc2)S(N)(=O)=O)cc1
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0.440n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant human CA2 pre-incubated for 15 mins measured by stopped flow CO2 hydration assay


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01889
BindingDB Entry DOI: 10.7270/Q2ZW1QQR
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50237192
PNG
(CHEMBL4072947)
Show SMILES NS(=O)(=O)c1ccc(NC(=O)NCCN2CCN(CC2)c2ccc(F)cc2)cc1
Show InChI InChI=1S/C19H24FN5O3S/c20-15-1-5-17(6-2-15)25-13-11-24(12-14-25)10-9-22-19(26)23-16-3-7-18(8-4-16)29(21,27)28/h1-8H,9-14H2,(H2,21,27,28)(H2,22,23,26)
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0.690n/an/an/an/an/an/an/an/a



University of Delhi

Curated by ChEMBL


Assay Description
In vitro reversal of vecuronium-induced neuromuscular block in guinea pig hemi-diaphragm.


J Med Chem 60: 2456-2469 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01804
BindingDB Entry DOI: 10.7270/Q25X2C6G
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily V member 1


(Homo sapiens (Human))
BDBM50562067
PNG
(CHEMBL4749288)
Show SMILES CCCCCCCc1cn(Cc2cc(OC)c(O)cc2I)nn1
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0.690n/an/an/an/an/an/an/an/a


TBA

Assay Description
Antagonist activity at human recombinant TRPV1 expressed in HEK293 cells assessed as effect on intracellular calcium level by FLOU-4 dye based fluore...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c00530
BindingDB Entry DOI: 10.7270/Q2W95DW9
More data for this
Ligand-Target Pair
Carbonic anhydrase 7


(Homo sapiens (Human))
BDBM50237179
PNG
(CHEMBL4097153)
Show SMILES NS(=O)(=O)c1ccc(NC(=O)CN2CCN(CC2)c2ccccc2)cc1
Show InChI InChI=1S/C18H22N4O3S/c19-26(24,25)17-8-6-15(7-9-17)20-18(23)14-21-10-12-22(13-11-21)16-4-2-1-3-5-16/h1-9H,10-14H2,(H,20,23)(H2,19,24,25)
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0.740n/an/an/an/an/an/an/an/a



University of Delhi

Curated by ChEMBL


Assay Description
Inhibition of recombinant human carbonic anhydrase 7 incubated for 15 mins prior to testing by stopped flow CO2 hydration assay


J Med Chem 60: 2456-2469 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01804
BindingDB Entry DOI: 10.7270/Q25X2C6G
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50572400
PNG
(CHEMBL4856565)
Show SMILES NS(=O)(=O)c1ccc(CNC(=O)CNc2ccc(Cl)cc2)cc1
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0.820n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant human CA2 pre-incubated for 15 mins measured by stopped flow CO2 hydration assay


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01889
BindingDB Entry DOI: 10.7270/Q2ZW1QQR
More data for this
Ligand-Target Pair
Carbonic anhydrase 7


(Homo sapiens (Human))
BDBM10887
PNG
(Sulfamate 7 | Topiramate (TPM) | US11535599, Examp...)
Show SMILES CC1(C)O[C@@H]2CO[C@@]3(COS(N)(=O)=O)OC(C)(C)O[C@H]3[C@@H]2O1 |r|
Show InChI InChI=1S/C12H21NO8S/c1-10(2)18-7-5-16-12(6-17-22(13,14)15)9(8(7)19-10)20-11(3,4)21-12/h7-9H,5-6H2,1-4H3,(H2,13,14,15)/t7-,8-,9+,12+/m1/s1
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0.900n/an/an/an/an/an/an/an/a



University of Delhi

Curated by ChEMBL


Assay Description
Concentration required for the inhibition of acetylcholinesterase


J Med Chem 60: 2456-2469 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01804
BindingDB Entry DOI: 10.7270/Q25X2C6G
More data for this
Ligand-Target Pair
Carbonic anhydrase 7


(Homo sapiens (Human))
BDBM50028010
PNG
(AD-810 | CHEBI:10127 | CI-912 | PD-110843 | Zonegr...)
Show SMILES OS(=N)(=O)Cc1noc2ccccc12
Show InChI InChI=1S/C8H8N2O3S/c9-14(11,12)5-7-6-3-1-2-4-8(6)13-10-7/h1-4H,5H2,(H2,9,11,12)
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0.900n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant human CA7 pre-incubated for 15 mins measured by stopped flow CO2 hydration assay


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01889
BindingDB Entry DOI: 10.7270/Q2ZW1QQR
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50249592
PNG
(CHEMBL4061179)
Show SMILES CCCCCn1cc(-c2cn(nn2)C23CC4CC(CC(C4)C2)C3)c(=O)c2cc(ccc12)-c1ccco1 |TLB:10:13:16:20.18.19,THB:18:17:14:20.19.21,18:19:16.17.22:14,21:19:16:22.13.14,21:13:16:20.18.19|
Show InChI InChI=1S/C30H34N4O2/c1-2-3-4-9-33-18-25(29(35)24-14-23(7-8-27(24)33)28-6-5-10-36-28)26-19-34(32-31-26)30-15-20-11-21(16-30)13-22(12-20)17-30/h5-8,10,14,18-22H,2-4,9,11-13,15-17H2,1H3
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1.20n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [3H]CP-55940 from human CB2 receptor expressed in HEK cells by competitive binding assay


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c00530
BindingDB Entry DOI: 10.7270/Q2W95DW9
More data for this
Ligand-Target Pair
Neprilysin


(Homo sapiens (Human))
BDBM50006115
PNG
((R)-RETRO-THIORPHAN | (RETRO)N-(1-Mercaptomethyl-2...)
Show SMILES OC(=O)CC(=O)N[C@@H](CS)Cc1ccccc1
Show InChI InChI=1S/C12H15NO3S/c14-11(7-12(15)16)13-10(8-17)6-9-4-2-1-3-5-9/h1-5,10,17H,6-8H2,(H,13,14)(H,15,16)/t10-/m1/s1
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2.30n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of NEP 24.11 (unknown origin) by fluorometric assay


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c00530
BindingDB Entry DOI: 10.7270/Q2W95DW9
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50572407
PNG
(CHEMBL4851050)
Show SMILES COC(=O)c1ccc(NCC(=O)NCc2ccc(cc2)S(N)(=O)=O)cc1
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2.40n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant human CA2 pre-incubated for 15 mins measured by stopped flow CO2 hydration assay


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01889
BindingDB Entry DOI: 10.7270/Q2ZW1QQR
More data for this
Ligand-Target Pair
Carbonic anhydrase 7


(Homo sapiens (Human))
BDBM10880
PNG
(AZA | AZA2 | AZM acetazolamide | Acerazolamide, AA...)
Show SMILES CC(=O)Nc1nnc(s1)S(N)(=O)=O
Show InChI InChI=1S/C4H6N4O3S2/c1-2(9)6-3-7-8-4(12-3)13(5,10)11/h1H3,(H2,5,10,11)(H,6,7,9)
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2.5n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant human CA7 pre-incubated for 15 mins measured by stopped flow CO2 hydration assay


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01889
BindingDB Entry DOI: 10.7270/Q2ZW1QQR
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Carbonic anhydrase 7


(Homo sapiens (Human))
BDBM10880
PNG
(AZA | AZA2 | AZM acetazolamide | Acerazolamide, AA...)
Show SMILES CC(=O)Nc1nnc(s1)S(N)(=O)=O
Show InChI InChI=1S/C4H6N4O3S2/c1-2(9)6-3-7-8-4(12-3)13(5,10)11/h1H3,(H2,5,10,11)(H,6,7,9)
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2.5n/an/an/an/an/an/an/an/a



University of Delhi

Curated by ChEMBL


Assay Description
Inhibition of human recombinant carbonic anhydrase 7 assessed as CO2 hydration preincubated for 15 mins prior to testing measured for 10 to 100 secs ...


Eur J Med Chem 156: 430-443 (2018)


Article DOI: 10.1016/j.ejmech.2018.07.019
BindingDB Entry DOI: 10.7270/Q2542R9F
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Carbonic anhydrase 7


(Homo sapiens (Human))
BDBM10880
PNG
(AZA | AZA2 | AZM acetazolamide | Acerazolamide, AA...)
Show SMILES CC(=O)Nc1nnc(s1)S(N)(=O)=O
Show InChI InChI=1S/C4H6N4O3S2/c1-2(9)6-3-7-8-4(12-3)13(5,10)11/h1H3,(H2,5,10,11)(H,6,7,9)
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2.5n/an/an/an/an/an/an/an/a



University of Delhi

Curated by ChEMBL


Assay Description
Inhibition of recombinant human carbonic anhydrase 7 incubated for 15 mins prior to testing by stopped flow CO2 hydration assay


J Med Chem 60: 2456-2469 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01804
BindingDB Entry DOI: 10.7270/Q25X2C6G
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Carbonic anhydrase 7


(Homo sapiens (Human))
BDBM10880
PNG
(AZA | AZA2 | AZM acetazolamide | Acerazolamide, AA...)
Show SMILES CC(=O)Nc1nnc(s1)S(N)(=O)=O
Show InChI InChI=1S/C4H6N4O3S2/c1-2(9)6-3-7-8-4(12-3)13(5,10)11/h1H3,(H2,5,10,11)(H,6,7,9)
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2.5n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant human carbonic anhydrase 7 by stopped-flow CO2 hydration assay


Citation and Details

Article DOI: 10.1021/acs.jmedchem.8b00208
BindingDB Entry DOI: 10.7270/Q2Z89H2K
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Carbonic anhydrase 7


(Homo sapiens (Human))
BDBM50237184
PNG
(CHEMBL4070147)
Show SMILES NS(=O)(=O)c1ccc(NC(=O)CN2CCN(CC2)C(=O)c2ccccc2)cc1
Show InChI InChI=1S/C19H22N4O4S/c20-28(26,27)17-8-6-16(7-9-17)21-18(24)14-22-10-12-23(13-11-22)19(25)15-4-2-1-3-5-15/h1-9H,10-14H2,(H,21,24)(H2,20,26,27)
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2.60n/an/an/an/an/an/an/an/a



University of Delhi

Curated by ChEMBL


Assay Description
Ability to displace [3H]spiperone radioligand from cloned human Dopamine receptor D2 in CHO cells


J Med Chem 60: 2456-2469 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01804
BindingDB Entry DOI: 10.7270/Q25X2C6G
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50237179
PNG
(CHEMBL4097153)
Show SMILES NS(=O)(=O)c1ccc(NC(=O)CN2CCN(CC2)c2ccccc2)cc1
Show InChI InChI=1S/C18H22N4O3S/c19-26(24,25)17-8-6-15(7-9-17)20-18(23)14-21-10-12-22(13-11-21)16-4-2-1-3-5-16/h1-9H,10-14H2,(H,20,23)(H2,19,24,25)
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3.60n/an/an/an/an/an/an/an/a



University of Delhi

Curated by ChEMBL


Assay Description
Inhibition of recombinant human carbonic anhydrase 2 incubated for 15 mins prior to testing by stopped flow CO2 hydration assay


J Med Chem 60: 2456-2469 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01804
BindingDB Entry DOI: 10.7270/Q25X2C6G
More data for this
Ligand-Target Pair
Carbonic anhydrase 7


(Homo sapiens (Human))
BDBM50572415
PNG
(CHEMBL4857705)
Show SMILES COc1ccc(NCC(=O)NCc2ccc(cc2)S(N)(=O)=O)cc1
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3.60n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant human CA7 pre-incubated for 15 mins measured by stopped flow CO2 hydration assay


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01889
BindingDB Entry DOI: 10.7270/Q2ZW1QQR
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50572401
PNG
(CHEMBL4870207)
Show SMILES NS(=O)(=O)c1ccc(CNC(=O)CNc2ccc(Br)cc2)cc1
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3.80n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant human CA2 pre-incubated for 15 mins measured by stopped flow CO2 hydration assay


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01889
BindingDB Entry DOI: 10.7270/Q2ZW1QQR
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM10887
PNG
(Sulfamate 7 | Topiramate (TPM) | US11535599, Examp...)
Show SMILES CC1(C)O[C@@H]2CO[C@@]3(COS(N)(=O)=O)OC(C)(C)O[C@H]3[C@@H]2O1 |r|
Show InChI InChI=1S/C12H21NO8S/c1-10(2)18-7-5-16-12(6-17-22(13,14)15)9(8(7)19-10)20-11(3,4)21-12/h7-9H,5-6H2,1-4H3,(H2,13,14,15)/t7-,8-,9+,12+/m1/s1
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3.80n/an/an/an/an/an/an/an/a



University of Delhi

Curated by ChEMBL


Assay Description
Inhibition of recombinant human carbonic anhydrase 12 incubated for 15 mins prior to testing by stopped flow CO2 hydration assay


J Med Chem 60: 2456-2469 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01804
BindingDB Entry DOI: 10.7270/Q25X2C6G
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM50028010
PNG
(AD-810 | CHEBI:10127 | CI-912 | PD-110843 | Zonegr...)
Show SMILES OS(=N)(=O)Cc1noc2ccccc12
Show InChI InChI=1S/C8H8N2O3S/c9-14(11,12)5-7-6-3-1-2-4-8(6)13-10-7/h1-4H,5H2,(H2,9,11,12)
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3.80n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant human CA12 pre-incubated for 15 mins measured by stopped flow CO2 hydration assay


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01889
BindingDB Entry DOI: 10.7270/Q2ZW1QQR
More data for this
Ligand-Target Pair
Carbonic anhydrase 7


(Homo sapiens (Human))
BDBM50237171
PNG
(CHEMBL4083316)
Show SMILES NS(=O)(=O)c1ccc(NC(=O)CN2CCN(Cc3ccc4OCOc4c3)CC2)cc1
Show InChI InChI=1S/C20H24N4O5S/c21-30(26,27)17-4-2-16(3-5-17)22-20(25)13-24-9-7-23(8-10-24)12-15-1-6-18-19(11-15)29-14-28-18/h1-6,11H,7-10,12-14H2,(H,22,25)(H2,21,26,27)
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4n/an/an/an/an/an/an/an/a



University of Delhi

Curated by ChEMBL


Assay Description
Ability to displace [3H]spiperone radioligand from cloned human Dopamine receptor D4 in CHO cells


J Med Chem 60: 2456-2469 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01804
BindingDB Entry DOI: 10.7270/Q25X2C6G
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50237173
PNG
(CHEMBL4081575)
Show SMILES NS(=O)(=O)c1ccc(NC(=O)NCCN2CCN(CC2)C(=O)OCc2ccccc2)cc1
Show InChI InChI=1S/C21H27N5O5S/c22-32(29,30)19-8-6-18(7-9-19)24-20(27)23-10-11-25-12-14-26(15-13-25)21(28)31-16-17-4-2-1-3-5-17/h1-9H,10-16H2,(H2,22,29,30)(H2,23,24,27)
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4.30n/an/an/an/an/an/an/an/a



University of Delhi

Curated by ChEMBL


Assay Description
Inhibition of recombinant human carbonic anhydrase 2 incubated for 15 mins prior to testing by stopped flow CO2 hydration assay


J Med Chem 60: 2456-2469 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01804
BindingDB Entry DOI: 10.7270/Q25X2C6G
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50237172
PNG
(CHEMBL4080804)
Show SMILES NS(=O)(=O)c1ccc(NC(=O)CN2CCN(CC2)c2ccccn2)cc1
Show InChI InChI=1S/C17H21N5O3S/c18-26(24,25)15-6-4-14(5-7-15)20-17(23)13-21-9-11-22(12-10-21)16-3-1-2-8-19-16/h1-8H,9-13H2,(H,20,23)(H2,18,24,25)
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4.40n/an/an/an/an/an/an/an/a



University of Delhi

Curated by ChEMBL


Assay Description
Inhibition of recombinant human carbonic anhydrase 2 incubated for 15 mins prior to testing by stopped flow CO2 hydration assay


J Med Chem 60: 2456-2469 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01804
BindingDB Entry DOI: 10.7270/Q25X2C6G
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50572405
PNG
(CHEMBL4865065)
Show SMILES NS(=O)(=O)c1ccc(CNC(=O)CNc2ccc(cc2)C(F)(F)F)cc1
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4.5n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant human CA2 pre-incubated for 15 mins measured by stopped flow CO2 hydration assay


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01889
BindingDB Entry DOI: 10.7270/Q2ZW1QQR
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM50334354
PNG
(4-(3-(4-fluorophenyl)ureido)benzenesulfonamide | 4...)
Show SMILES NS(=O)(=O)c1ccc(NC(=O)Nc2ccc(F)cc2)cc1
Show InChI InChI=1S/C13H12FN3O3S/c14-9-1-3-10(4-2-9)16-13(18)17-11-5-7-12(8-6-11)21(15,19)20/h1-8H,(H2,15,19,20)(H2,16,17,18)
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4.5n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant human CA12 pre-incubated for 15 mins measured by stopped flow CO2 hydration assay


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01889
BindingDB Entry DOI: 10.7270/Q2ZW1QQR
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50237183
PNG
(CHEMBL1518113)
Show SMILES NS(=O)(=O)c1ccc(NC(=O)CN2CCN(Cc3ccccc3)CC2)cc1
Show InChI InChI=1S/C19H24N4O3S/c20-27(25,26)18-8-6-17(7-9-18)21-19(24)15-23-12-10-22(11-13-23)14-16-4-2-1-3-5-16/h1-9H,10-15H2,(H,21,24)(H2,20,25,26)
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4.90n/an/an/an/an/an/an/an/a



University of Delhi

Curated by ChEMBL


Assay Description
Inhibition of recombinant human carbonic anhydrase 2 incubated for 15 mins prior to testing by stopped flow CO2 hydration assay


J Med Chem 60: 2456-2469 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01804
BindingDB Entry DOI: 10.7270/Q25X2C6G
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50237197
PNG
(CHEMBL4080884)
Show SMILES NS(=O)(=O)c1ccc(NC(=O)NCCN2CCN(Cc3ccccc3)CC2)cc1
Show InChI InChI=1S/C20H27N5O3S/c21-29(27,28)19-8-6-18(7-9-19)23-20(26)22-10-11-24-12-14-25(15-13-24)16-17-4-2-1-3-5-17/h1-9H,10-16H2,(H2,21,27,28)(H2,22,23,26)
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5.20n/an/an/an/an/an/an/an/a



University of Delhi

Curated by ChEMBL


Assay Description
Inhibition of recombinant human carbonic anhydrase 2 incubated for 15 mins prior to testing by stopped flow CO2 hydration assay


J Med Chem 60: 2456-2469 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01804
BindingDB Entry DOI: 10.7270/Q25X2C6G
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 measured by stopped flow CO2 hydration assay


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01889
BindingDB Entry DOI: 10.7270/Q2ZW1QQR
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 Delhi

Curated by ChEMBL


Assay Description
Inhibition of [125I]RTI-55 binding to Serotonin transporter of rat caudate membranes


J Med Chem 60: 2456-2469 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01804
BindingDB Entry DOI: 10.7270/Q25X2C6G
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50237175
PNG
(CHEMBL4098919)
Show SMILES NS(=O)(=O)c1ccc(NC(=O)NCCN2CCN(Cc3ccc4OCOc4c3)CC2)cc1
Show InChI InChI=1S/C21H27N5O5S/c22-32(28,29)18-4-2-17(3-5-18)24-21(27)23-7-8-25-9-11-26(12-10-25)14-16-1-6-19-20(13-16)31-15-30-19/h1-6,13H,7-12,14-15H2,(H2,22,28,29)(H2,23,24,27)
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6.10n/an/an/an/an/an/an/an/a



University of Delhi

Curated by ChEMBL


Assay Description
Inhibition of recombinant human carbonic anhydrase 2 incubated for 15 mins prior to testing by stopped flow CO2 hydration assay


J Med Chem 60: 2456-2469 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01804
BindingDB Entry DOI: 10.7270/Q25X2C6G
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50237191
PNG
(CHEMBL4099828)
Show SMILES NS(=O)(=O)c1ccc(NC(=O)NCCN2CCN(CC2)c2ccccc2)cc1
Show InChI InChI=1S/C19H25N5O3S/c20-28(26,27)18-8-6-16(7-9-18)22-19(25)21-10-11-23-12-14-24(15-13-23)17-4-2-1-3-5-17/h1-9H,10-15H2,(H2,20,26,27)(H2,21,22,25)
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6.20n/an/an/an/an/an/an/an/a



University of Delhi

Curated by ChEMBL


Assay Description
Inhibition of recombinant human carbonic anhydrase 2 incubated for 15 mins prior to testing by stopped flow CO2 hydration assay


J Med Chem 60: 2456-2469 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01804
BindingDB Entry DOI: 10.7270/Q25X2C6G
More data for this
Ligand-Target Pair
Carbonic anhydrase 7


(Homo sapiens (Human))
BDBM50468618
PNG
(CHEMBL4280796)
Show SMILES NS(=O)(=O)c1ccc(N\N=C\c2ccc(cc2)N2CCN(CC2)C(=O)c2ccco2)cc1
Show InChI InChI=1S/C22H23N5O4S/c23-32(29,30)20-9-5-18(6-10-20)25-24-16-17-3-7-19(8-4-17)26-11-13-27(14-12-26)22(28)21-2-1-15-31-21/h1-10,15-16,25H,11-14H2,(H2,23,29,30)/b24-16+
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6.20n/an/an/an/an/an/an/an/a



University of Delhi

Curated by ChEMBL


Assay Description
Inhibition of human recombinant carbonic anhydrase 7 assessed as CO2 hydration preincubated for 15 mins prior to testing measured for 10 to 100 secs ...


Eur J Med Chem 156: 430-443 (2018)


Article DOI: 10.1016/j.ejmech.2018.07.019
BindingDB Entry DOI: 10.7270/Q2542R9F
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(MOUSE)
BDBM50001465
PNG
((S)-2-[(S)-2-(2-{2-[(S)-2-Amino-3-(4-hydroxy-pheny...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(O)=O
Show InChI InChI=1S/C28H37N5O7/c1-17(2)12-23(28(39)40)33-27(38)22(14-18-6-4-3-5-7-18)32-25(36)16-30-24(35)15-31-26(37)21(29)13-19-8-10-20(34)11-9-19/h3-11,17,21-23,34H,12-16,29H2,1-2H3,(H,30,35)(H,31,37)(H,32,36)(H,33,38)(H,39,40)/t21-,22-,23-/m0/s1
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6.30n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of [3H]-Deltorphin 2 binding to mouse delta opioid receptor expressed in rat GH3 cell membranes by Cheng-Prusoff analysis


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c00530
BindingDB Entry DOI: 10.7270/Q2W95DW9
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50562065
PNG
(CHEMBL4745169)
Show SMILES CCCCCn1cc(-c2nnc(o2)C23CC4CC(CC(C4)C2)C3)c(=O)c2cc(ccc12)-c1ccco1 |THB:18:17:14:20.19.21,18:19:16.17.22:14,21:19:16:22.13.14,21:13:16:20.18.19|
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6.5n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [3H]CP-55940 from human CB2 receptor expressed in HEK cells by competitive binding assay


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c00530
BindingDB Entry DOI: 10.7270/Q2W95DW9
More data for this
Ligand-Target Pair
Carbonic anhydrase 7


(Homo sapiens (Human))
BDBM50237183
PNG
(CHEMBL1518113)
Show SMILES NS(=O)(=O)c1ccc(NC(=O)CN2CCN(Cc3ccccc3)CC2)cc1
Show InChI InChI=1S/C19H24N4O3S/c20-27(25,26)18-8-6-17(7-9-18)21-19(24)15-23-12-10-22(11-13-23)14-16-4-2-1-3-5-16/h1-9H,10-15H2,(H,21,24)(H2,20,25,26)
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6.5n/an/an/an/an/an/an/an/a



University of Delhi

Curated by ChEMBL


Assay Description
Inhibition of recombinant human carbonic anhydrase 7 incubated for 15 mins prior to testing by stopped flow CO2 hydration assay


J Med Chem 60: 2456-2469 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01804
BindingDB Entry DOI: 10.7270/Q25X2C6G
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50572409
PNG
(CHEMBL4851043)
Show SMILES Cc1ccc(NCC(=O)NCc2ccc(cc2)S(N)(=O)=O)cc1
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6.60n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant human CA2 pre-incubated for 15 mins measured by stopped flow CO2 hydration assay


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01889
BindingDB Entry DOI: 10.7270/Q2ZW1QQR
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM50237179
PNG
(CHEMBL4097153)
Show SMILES NS(=O)(=O)c1ccc(NC(=O)CN2CCN(CC2)c2ccccc2)cc1
Show InChI InChI=1S/C18H22N4O3S/c19-26(24,25)17-8-6-15(7-9-17)20-18(23)14-21-10-12-22(13-11-21)16-4-2-1-3-5-16/h1-9H,10-14H2,(H,20,23)(H2,19,24,25)
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6.80n/an/an/an/an/an/an/an/a



University of Delhi

Curated by ChEMBL


Assay Description
Inhibition of recombinant human carbonic anhydrase 12 incubated for 15 mins prior to testing by stopped flow CO2 hydration assay


J Med Chem 60: 2456-2469 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01804
BindingDB Entry DOI: 10.7270/Q25X2C6G
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(MOUSE)
BDBM50001465
PNG
((S)-2-[(S)-2-(2-{2-[(S)-2-Amino-3-(4-hydroxy-pheny...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(O)=O
Show InChI InChI=1S/C28H37N5O7/c1-17(2)12-23(28(39)40)33-27(38)22(14-18-6-4-3-5-7-18)32-25(36)16-30-24(35)15-31-26(37)21(29)13-19-8-10-20(34)11-9-19/h3-11,17,21-23,34H,12-16,29H2,1-2H3,(H,30,35)(H,31,37)(H,32,36)(H,33,38)(H,39,40)/t21-,22-,23-/m0/s1
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6.90n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of [3H]-Deltorphin 2 binding to mouse delta opioid receptor expressed in HEK293 cell membranes incubated for 60 mins by Cheng-Prusoff anal...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c00530
BindingDB Entry DOI: 10.7270/Q2W95DW9
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50572399
PNG
(CHEMBL4876551)
Show SMILES NS(=O)(=O)c1ccc(CNC(=O)CNc2ccccc2F)cc1
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7n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant human CA2 pre-incubated for 15 mins measured by stopped flow CO2 hydration assay


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01889
BindingDB Entry DOI: 10.7270/Q2ZW1QQR
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50572415
PNG
(CHEMBL4857705)
Show SMILES COc1ccc(NCC(=O)NCc2ccc(cc2)S(N)(=O)=O)cc1
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7.60n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant human CA2 pre-incubated for 15 mins measured by stopped flow CO2 hydration assay


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01889
BindingDB Entry DOI: 10.7270/Q2ZW1QQR
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50237177
PNG
(CHEMBL4102291)
Show SMILES NS(=O)(=O)c1ccc(NC(=O)NCCN2CCN(CC2)c2ncccn2)cc1
Show InChI InChI=1S/C17H23N7O3S/c18-28(26,27)15-4-2-14(3-5-15)22-17(25)21-8-9-23-10-12-24(13-11-23)16-19-6-1-7-20-16/h1-7H,8-13H2,(H2,18,26,27)(H2,21,22,25)
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7.90n/an/an/an/an/an/an/an/a



University of Delhi

Curated by ChEMBL


Assay Description
In vitro binding to Tachykinin receptor 2


J Med Chem 60: 2456-2469 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01804
BindingDB Entry DOI: 10.7270/Q25X2C6G
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50237176
PNG
(CHEMBL4084329)
Show SMILES Cc1ccc(cc1)N1CCN(CCNC(=O)Nc2ccc(cc2)S(N)(=O)=O)CC1
Show InChI InChI=1S/C20H27N5O3S/c1-16-2-6-18(7-3-16)25-14-12-24(13-15-25)11-10-22-20(26)23-17-4-8-19(9-5-17)29(21,27)28/h2-9H,10-15H2,1H3,(H2,21,27,28)(H2,22,23,26)
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7.90n/an/an/an/an/an/an/an/a



University of Delhi

Curated by ChEMBL


Assay Description
Inhibition of recombinant human carbonic anhydrase 2 incubated for 15 mins prior to testing by stopped flow CO2 hydration assay


J Med Chem 60: 2456-2469 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01804
BindingDB Entry DOI: 10.7270/Q25X2C6G
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50572413
PNG
(CHEMBL4867955)
Show SMILES Cc1ccc(NCC(=O)NCc2ccc(cc2)S(N)(=O)=O)cc1C
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8.40n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant human CA2 pre-incubated for 15 mins measured by stopped flow CO2 hydration assay


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01889
BindingDB Entry DOI: 10.7270/Q2ZW1QQR
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM50237172
PNG
(CHEMBL4080804)
Show SMILES NS(=O)(=O)c1ccc(NC(=O)CN2CCN(CC2)c2ccccn2)cc1
Show InChI InChI=1S/C17H21N5O3S/c18-26(24,25)15-6-4-14(5-7-15)20-17(23)13-21-9-11-22(12-10-21)16-3-1-2-8-19-16/h1-8H,9-13H2,(H,20,23)(H2,18,24,25)
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8.60n/an/an/an/an/an/an/an/a



University of Delhi

Curated by ChEMBL


Assay Description
Inhibition of recombinant human carbonic anhydrase 12 incubated for 15 mins prior to testing by stopped flow CO2 hydration assay


J Med Chem 60: 2456-2469 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01804
BindingDB Entry DOI: 10.7270/Q25X2C6G
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50237170
PNG
(CHEMBL4059623)
Show SMILES NS(=O)(=O)c1ccc(NC(=O)NCCN2CCN(CC2)C(c2ccccc2)c2ccccc2)cc1
Show InChI InChI=1S/C26H31N5O3S/c27-35(33,34)24-13-11-23(12-14-24)29-26(32)28-15-16-30-17-19-31(20-18-30)25(21-7-3-1-4-8-21)22-9-5-2-6-10-22/h1-14,25H,15-20H2,(H2,27,33,34)(H2,28,29,32)
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8.70n/an/an/an/an/an/an/an/a



University of Delhi

Curated by ChEMBL


Assay Description
Inhibition of recombinant human carbonic anhydrase 2 incubated for 15 mins prior to testing by stopped flow CO2 hydration assay


J Med Chem 60: 2456-2469 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01804
BindingDB Entry DOI: 10.7270/Q25X2C6G
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50237174
PNG
(CHEMBL4074004)
Show SMILES NS(=O)(=O)c1ccc(NC(=O)NCCN2CCN(CC2)c2ccc(Cl)cc2)cc1
Show InChI InChI=1S/C19H24ClN5O3S/c20-15-1-5-17(6-2-15)25-13-11-24(12-14-25)10-9-22-19(26)23-16-3-7-18(8-4-16)29(21,27)28/h1-8H,9-14H2,(H2,21,27,28)(H2,22,23,26)
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8.80n/an/an/an/an/an/an/an/a



University of Delhi

Curated by ChEMBL


Assay Description
Inhibition of recombinant human carbonic anhydrase 2 incubated for 15 mins prior to testing by stopped flow CO2 hydration assay


J Med Chem 60: 2456-2469 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01804
BindingDB Entry DOI: 10.7270/Q25X2C6G
More data for this
Ligand-Target Pair
Carbonic anhydrase 7


(Homo sapiens (Human))
BDBM50237194
PNG
(CHEMBL4091108)
Show SMILES NS(=O)(=O)c1ccc(NC(=O)CN2CCN(CC2)C(c2ccccc2)c2ccccc2)cc1
Show InChI InChI=1S/C25H28N4O3S/c26-33(31,32)23-13-11-22(12-14-23)27-24(30)19-28-15-17-29(18-16-28)25(20-7-3-1-4-8-20)21-9-5-2-6-10-21/h1-14,25H,15-19H2,(H,27,30)(H2,26,31,32)
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8.90n/an/an/an/an/an/an/an/a



University of Delhi

Curated by ChEMBL


Assay Description
Inhibition of recombinant human carbonic anhydrase 7 incubated for 15 mins prior to testing by stopped flow CO2 hydration assay


J Med Chem 60: 2456-2469 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01804
BindingDB Entry DOI: 10.7270/Q25X2C6G
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50237193
PNG
(CHEMBL4089446)
Show SMILES NS(=O)(=O)c1ccc(NC(=O)NCCN2CCN(CC2)C(c2ccc(F)cc2)c2ccc(F)cc2)cc1
Show InChI InChI=1S/C26H29F2N5O3S/c27-21-5-1-19(2-6-21)25(20-3-7-22(28)8-4-20)33-17-15-32(16-18-33)14-13-30-26(34)31-23-9-11-24(12-10-23)37(29,35)36/h1-12,25H,13-18H2,(H2,29,35,36)(H2,30,31,34)
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9.10n/an/an/an/an/an/an/an/a



University of Delhi

Curated by ChEMBL


Assay Description
Inhibition of recombinant human carbonic anhydrase 2 incubated for 15 mins prior to testing by stopped flow CO2 hydration assay


J Med Chem 60: 2456-2469 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01804
BindingDB Entry DOI: 10.7270/Q25X2C6G
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50237184
PNG
(CHEMBL4070147)
Show SMILES NS(=O)(=O)c1ccc(NC(=O)CN2CCN(CC2)C(=O)c2ccccc2)cc1
Show InChI InChI=1S/C19H22N4O4S/c20-28(26,27)17-8-6-16(7-9-17)21-18(24)14-22-10-12-23(13-11-22)19(25)15-4-2-1-3-5-15/h1-9H,10-14H2,(H,21,24)(H2,20,26,27)
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9.30n/an/an/an/an/an/an/an/a



University of Delhi

Curated by ChEMBL


Assay Description
Inhibition of recombinant human carbonic anhydrase 2 incubated for 15 mins prior to testing by stopped flow CO2 hydration assay


J Med Chem 60: 2456-2469 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01804
BindingDB Entry DOI: 10.7270/Q25X2C6G
More data for this
Ligand-Target Pair
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