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Compile Data Set for Download or QSAR

Found 3 hits Enz. Inhib. hit(s) with Target = 'Carbonic anhydrase 1' and Ligand = 'BDBM50330329'   
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 1


(Homo sapiens (Human))
BDBM50330329
PNG
(CHEMBL1276019 | Ethyl 1-(3-(2-(1,3-dioxo-1,3-diphe...)
Show SMILES [#6]-[#6]-[#8]-[#6](=O)-c1c(nn(c1-c1ccccc1)-c1cccc(-[#7]\[#7]=[#6](/[#6](=O)-c2ccccc2)-[#6](=O)-c2ccccc2)c1)-[#6](=O)-[#7]-c1nnc(s1)S([#7])(=O)=O
Show InChI InChI=1S/C36H28N8O7S2/c1-2-51-34(48)27-28(33(47)38-35-41-42-36(52-35)53(37,49)50)43-44(30(27)22-13-6-3-7-14-22)26-20-12-19-25(21-26)39-40-29(31(45)23-15-8-4-9-16-23)32(46)24-17-10-5-11-18-24/h3-21,39H,2H2,1H3,(H2,37,49,50)(H,38,41,47)
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740n/an/an/an/an/an/an/an/a



Dumlupinar University

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 1 by Lineweaver-Burk plot analysis


Eur J Med Chem 45: 4769-73 (2010)


Article DOI: 10.1016/j.ejmech.2010.07.041
BindingDB Entry DOI: 10.7270/Q2X06796
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM50330329
PNG
(CHEMBL1276019 | Ethyl 1-(3-(2-(1,3-dioxo-1,3-diphe...)
Show SMILES [#6]-[#6]-[#8]-[#6](=O)-c1c(nn(c1-c1ccccc1)-c1cccc(-[#7]\[#7]=[#6](/[#6](=O)-c2ccccc2)-[#6](=O)-c2ccccc2)c1)-[#6](=O)-[#7]-c1nnc(s1)S([#7])(=O)=O
Show InChI InChI=1S/C36H28N8O7S2/c1-2-51-34(48)27-28(33(47)38-35-41-42-36(52-35)53(37,49)50)43-44(30(27)22-13-6-3-7-14-22)26-20-12-19-25(21-26)39-40-29(31(45)23-15-8-4-9-16-23)32(46)24-17-10-5-11-18-24/h3-21,39H,2H2,1H3,(H2,37,49,50)(H,38,41,47)
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n/an/a 410n/an/an/an/an/an/a



Dumlupinar University

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 1 esterase activity by spectrophotometry


Eur J Med Chem 45: 4769-73 (2010)


Article DOI: 10.1016/j.ejmech.2010.07.041
BindingDB Entry DOI: 10.7270/Q2X06796
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM50330329
PNG
(CHEMBL1276019 | Ethyl 1-(3-(2-(1,3-dioxo-1,3-diphe...)
Show SMILES [#6]-[#6]-[#8]-[#6](=O)-c1c(nn(c1-c1ccccc1)-c1cccc(-[#7]\[#7]=[#6](/[#6](=O)-c2ccccc2)-[#6](=O)-c2ccccc2)c1)-[#6](=O)-[#7]-c1nnc(s1)S([#7])(=O)=O
Show InChI InChI=1S/C36H28N8O7S2/c1-2-51-34(48)27-28(33(47)38-35-41-42-36(52-35)53(37,49)50)43-44(30(27)22-13-6-3-7-14-22)26-20-12-19-25(21-26)39-40-29(31(45)23-15-8-4-9-16-23)32(46)24-17-10-5-11-18-24/h3-21,39H,2H2,1H3,(H2,37,49,50)(H,38,41,47)
PDB
MMDB

NCI pathway
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UniProtKB/SwissProt

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PC cid
PC sid
UniChem
Article
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n/an/a 780n/an/an/an/an/an/a



Dumlupinar University

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 1 hydratase activity by spectrophotometry


Eur J Med Chem 45: 4769-73 (2010)


Article DOI: 10.1016/j.ejmech.2010.07.041
BindingDB Entry DOI: 10.7270/Q2X06796
More data for this
Ligand-Target Pair