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Compile Data Set for Download or QSAR

Found 5 hits of Enz. Inhib. data with enzyme = 'Carbonic anhydrase 1' and Substrate = 'BDBM11402'   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Carbonic anhydrase 1


(Homo sapiens (human))
BDBM12414
PNG
(CHEMBL27601 | benzenesulfonamide | hCA inhibitor, ...)
Show SMILES NS(=O)(=O)c1ccccc1
Show InChI InChI=1S/C6H7NO2S/c7-10(8,9)6-4-2-1-3-5-6/h1-5H,(H2,7,8,9)
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Article
PubMed
n/an/an/a 4.03E+3n/an/an/a7.025



University of Pennsylvania



Assay Description
The dissociation constant of the hCA and inhibitor complex was determined by competitive displacement of a fixed concentration of dansylamide by incr...


J Am Chem Soc 128: 3011-8 (2006)


Article DOI: 10.1021/ja057257n
BindingDB Entry DOI: 10.7270/Q2RR1WGF
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (human))
BDBM12415
PNG
(BR15 | copper(2+) ion 2-[(carboxylatomethyl)[(4-{[...)
Show SMILES NS(=O)(=O)c1ccc(CCNC(=O)c2ccc(CN(CC([O-])=O)CC([O-])=O)cc2)cc1
Show InChI InChI=1S/C20H23N3O7S/c21-31(29,30)17-7-3-14(4-8-17)9-10-22-20(28)16-5-1-15(2-6-16)11-23(12-18(24)25)13-19(26)27/h1-8H,9-13H2,(H,22,28)(H,24,25)(H,26,27)(H2,21,29,30)/p-2
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PC cid
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Article
PubMed
n/an/an/a 200n/an/an/a7.025



University of Pennsylvania



Assay Description
The dissociation constant of the hCA and inhibitor complex was determined by competitive displacement of a fixed concentration of dansylamide by incr...


J Am Chem Soc 128: 3011-8 (2006)


Article DOI: 10.1021/ja057257n
BindingDB Entry DOI: 10.7270/Q2RR1WGF
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (human))
BDBM12418
PNG
(BR30 | copper(2+) ion 2-[(carboxylatomethyl)({2-[(...)
Show SMILES NS(=O)(=O)c1ccc(cc1)C(=O)NCCN(CC([O-])=O)CC([O-])=O
Show InChI InChI=1S/C13H17N3O7S/c14-24(22,23)10-3-1-9(2-4-10)13(21)15-5-6-16(7-11(17)18)8-12(19)20/h1-4H,5-8H2,(H,15,21)(H,17,18)(H,19,20)(H2,14,22,23)/p-2
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Article
PubMed
n/an/an/a 120n/an/an/a7.025



University of Pennsylvania



Assay Description
The dissociation constant of the hCA and inhibitor complex was determined by competitive displacement of a fixed concentration of dansylamide by incr...


J Am Chem Soc 128: 3011-8 (2006)


Article DOI: 10.1021/ja057257n
BindingDB Entry DOI: 10.7270/Q2RR1WGF
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (human))
BDBM12417
PNG
(BR17 | copper(2+) ion 2-{2-carboxylato-12-[(4-sulf...)
Show SMILES NS(=O)(=O)c1ccc(cc1)C(=O)NCCOCCOCCN(CC([O-])=O)CC([O-])=O
Show InChI InChI=1S/C17H25N3O9S/c18-30(26,27)14-3-1-13(2-4-14)17(25)19-5-7-28-9-10-29-8-6-20(11-15(21)22)12-16(23)24/h1-4H,5-12H2,(H,19,25)(H,21,22)(H,23,24)(H2,18,26,27)/p-2
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Article
PubMed
n/an/an/a 230n/an/an/a7.025



University of Pennsylvania



Assay Description
The dissociation constant of the hCA and inhibitor complex was determined by competitive displacement of a fixed concentration of dansylamide by incr...


J Am Chem Soc 128: 3011-8 (2006)


Article DOI: 10.1021/ja057257n
BindingDB Entry DOI: 10.7270/Q2RR1WGF
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (human))
BDBM12416
PNG
(BR22 | copper(2+) ion 2-[(carboxylatomethyl)({[(3-...)
Show SMILES NS(=O)(=O)c1ccc(CCNC(=O)c2cccc(NC(=O)CN(CC([O-])=O)CC([O-])=O)c2)cc1
Show InChI InChI=1S/C21H24N4O8S/c22-34(32,33)17-6-4-14(5-7-17)8-9-23-21(31)15-2-1-3-16(10-15)24-18(26)11-25(12-19(27)28)13-20(29)30/h1-7,10H,8-9,11-13H2,(H,23,31)(H,24,26)(H,27,28)(H,29,30)(H2,22,32,33)/p-2
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PC cid
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UniChem
Article
PubMed
n/an/an/a 76n/an/an/a7.025



University of Pennsylvania



Assay Description
The dissociation constant of the hCA and inhibitor complex was determined by competitive displacement of a fixed concentration of dansylamide by incr...


J Am Chem Soc 128: 3011-8 (2006)


Article DOI: 10.1021/ja057257n
BindingDB Entry DOI: 10.7270/Q2RR1WGF
More data for this
Ligand-Target Pair