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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 = 'BDBM50259373'   
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))
BDBM50259373
PNG
(CHEMBL507085 | tert-Butyl2-((3-(4-benzoyl-5-phenyl...)
Show SMILES CC(=O)C(=NNc1cccc(c1)-n1nc(C(=O)Nc2nnc(s2)S(N)(=O)=O)c(C(=O)c2ccccc2)c1-c1ccccc1)C(=O)OC(C)(C)C |w:4.4|
Show InChI InChI=1S/C33H30N8O7S2/c1-19(42)25(30(45)48-33(2,3)4)37-36-22-16-11-17-23(18-22)41-27(20-12-7-5-8-13-20)24(28(43)21-14-9-6-10-15-21)26(40-41)29(44)35-31-38-39-32(49-31)50(34,46)47/h5-18,36H,1-4H3,(H2,34,46,47)(H,35,38,44)
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150n/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


Bioorg Med Chem 17: 3295-301 (2009)


Article DOI: 10.1016/j.bmc.2009.03.048
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM50259373
PNG
(CHEMBL507085 | tert-Butyl2-((3-(4-benzoyl-5-phenyl...)
Show SMILES CC(=O)C(=NNc1cccc(c1)-n1nc(C(=O)Nc2nnc(s2)S(N)(=O)=O)c(C(=O)c2ccccc2)c1-c1ccccc1)C(=O)OC(C)(C)C |w:4.4|
Show InChI InChI=1S/C33H30N8O7S2/c1-19(42)25(30(45)48-33(2,3)4)37-36-22-16-11-17-23(18-22)41-27(20-12-7-5-8-13-20)24(28(43)21-14-9-6-10-15-21)26(40-41)29(44)35-31-38-39-32(49-31)50(34,46)47/h5-18,36H,1-4H3,(H2,34,46,47)(H,35,38,44)
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PC cid
PC sid
UniChem
Article
PubMed
n/an/a 20n/an/an/an/an/an/a



Dumlupinar University

Curated by ChEMBL


Assay Description
Inhibition of CO2-hydratase activity of human carbonic anhydrase 1 by CO2 hydration method


Bioorg Med Chem 17: 3295-301 (2009)


Article DOI: 10.1016/j.bmc.2009.03.048
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM50259373
PNG
(CHEMBL507085 | tert-Butyl2-((3-(4-benzoyl-5-phenyl...)
Show SMILES CC(=O)C(=NNc1cccc(c1)-n1nc(C(=O)Nc2nnc(s2)S(N)(=O)=O)c(C(=O)c2ccccc2)c1-c1ccccc1)C(=O)OC(C)(C)C |w:4.4|
Show InChI InChI=1S/C33H30N8O7S2/c1-19(42)25(30(45)48-33(2,3)4)37-36-22-16-11-17-23(18-22)41-27(20-12-7-5-8-13-20)24(28(43)21-14-9-6-10-15-21)26(40-41)29(44)35-31-38-39-32(49-31)50(34,46)47/h5-18,36H,1-4H3,(H2,34,46,47)(H,35,38,44)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 90n/an/an/an/an/an/a



Dumlupinar University

Curated by ChEMBL


Assay Description
Inhibition of esterase activity of human carbonic anhydrase 1 by CO2 hydration method


Bioorg Med Chem 17: 3295-301 (2009)


Article DOI: 10.1016/j.bmc.2009.03.048
More data for this
Ligand-Target Pair