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BDBM50259370 CHEMBL499578::Diethyl-2-((3-(4-benzoyl-5-phenyl-3-(5-sulfamoyl-1,3,4-thiadiazol-2-ylcarbamoyl)-1H-pyrazol-1-yl)phenyl)diazenyl)malonate

SMILES: [#6]-[#6]-[#8]-[#6](=O)-[#6](=[#7]/[#7]-c1cccc(c1)-n1nc(-[#6](=O)-[#7]-c2nnc(s2)S([#7])(=O)=O)c(-[#6](=O)-c2ccccc2)c1-c1ccccc1)\[#6](=O)-[#8]-[#6]-[#6]

InChI Key: InChIKey=DPVCDRYFHLZHIA-UHFFFAOYSA-N

Data: 2 KI  4 IC50

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 6 hits for monomerid = 50259370   
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 2


(Homo sapiens (human))
BDBM50259370
PNG
(CHEMBL499578 | Diethyl-2-((3-(4-benzoyl-5-phenyl-3...)
Show SMILES CCOC(=O)C(=NNc1cccc(c1)-n1nc(C(=O)Nc2nnc(s2)S(N)(=O)=O)c(C(=O)c2ccccc2)c1-c1ccccc1)C(=O)OCC
Show InChI InChI=1S/C32H28N8O8S2/c1-3-47-29(43)25(30(44)48-4-2)36-35-21-16-11-17-22(18-21)40-26(19-12-7-5-8-13-19)23(27(41)20-14-9-6-10-15-20)24(39-40)28(42)34-31-37-38-32(49-31)50(33,45)46/h5-18,35H,3-4H2,1-2H3,(H2,33,45,46)(H,34,37,42)
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PubMed
166n/an/an/an/an/an/an/an/a



Dumlupinar University

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 2 by Lineweaver-Burk plot


Bioorg Med Chem 17: 3295-301 (2009)

More data for this
Ligand-Target Pair
Carbonic anhydrase


(Homo sapiens (human))
BDBM50259370
PNG
(CHEMBL499578 | Diethyl-2-((3-(4-benzoyl-5-phenyl-3...)
Show SMILES CCOC(=O)C(=NNc1cccc(c1)-n1nc(C(=O)Nc2nnc(s2)S(N)(=O)=O)c(C(=O)c2ccccc2)c1-c1ccccc1)C(=O)OCC
Show InChI InChI=1S/C32H28N8O8S2/c1-3-47-29(43)25(30(44)48-4-2)36-35-21-16-11-17-22(18-21)40-26(19-12-7-5-8-13-19)23(27(41)20-14-9-6-10-15-20)24(39-40)28(42)34-31-37-38-32(49-31)50(33,45)46/h5-18,35H,3-4H2,1-2H3,(H2,33,45,46)(H,34,37,42)
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750n/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)

More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (human))
BDBM50259370
PNG
(CHEMBL499578 | Diethyl-2-((3-(4-benzoyl-5-phenyl-3...)
Show SMILES CCOC(=O)C(=NNc1cccc(c1)-n1nc(C(=O)Nc2nnc(s2)S(N)(=O)=O)c(C(=O)c2ccccc2)c1-c1ccccc1)C(=O)OCC
Show InChI InChI=1S/C32H28N8O8S2/c1-3-47-29(43)25(30(44)48-4-2)36-35-21-16-11-17-22(18-21)40-26(19-12-7-5-8-13-19)23(27(41)20-14-9-6-10-15-20)24(39-40)28(42)34-31-37-38-32(49-31)50(33,45)46/h5-18,35H,3-4H2,1-2H3,(H2,33,45,46)(H,34,37,42)
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n/an/a 710n/an/an/an/an/an/a



Dumlupinar University

Curated by ChEMBL


Assay Description
Inhibition of CO2-hydratase activity of human carbonic anhydrase 2 by CO2 hydration method


Bioorg Med Chem 17: 3295-301 (2009)

More data for this
Ligand-Target Pair
Carbonic anhydrase


(Homo sapiens (human))
BDBM50259370
PNG
(CHEMBL499578 | Diethyl-2-((3-(4-benzoyl-5-phenyl-3...)
Show SMILES CCOC(=O)C(=NNc1cccc(c1)-n1nc(C(=O)Nc2nnc(s2)S(N)(=O)=O)c(C(=O)c2ccccc2)c1-c1ccccc1)C(=O)OCC
Show InChI InChI=1S/C32H28N8O8S2/c1-3-47-29(43)25(30(44)48-4-2)36-35-21-16-11-17-22(18-21)40-26(19-12-7-5-8-13-19)23(27(41)20-14-9-6-10-15-20)24(39-40)28(42)34-31-37-38-32(49-31)50(33,45)46/h5-18,35H,3-4H2,1-2H3,(H2,33,45,46)(H,34,37,42)
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PubMed
n/an/a 80n/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)

More data for this
Ligand-Target Pair
Carbonic anhydrase


(Homo sapiens (human))
BDBM50259370
PNG
(CHEMBL499578 | Diethyl-2-((3-(4-benzoyl-5-phenyl-3...)
Show SMILES CCOC(=O)C(=NNc1cccc(c1)-n1nc(C(=O)Nc2nnc(s2)S(N)(=O)=O)c(C(=O)c2ccccc2)c1-c1ccccc1)C(=O)OCC
Show InChI InChI=1S/C32H28N8O8S2/c1-3-47-29(43)25(30(44)48-4-2)36-35-21-16-11-17-22(18-21)40-26(19-12-7-5-8-13-19)23(27(41)20-14-9-6-10-15-20)24(39-40)28(42)34-31-37-38-32(49-31)50(33,45)46/h5-18,35H,3-4H2,1-2H3,(H2,33,45,46)(H,34,37,42)
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PubMed
n/an/a 55n/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)

More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (human))
BDBM50259370
PNG
(CHEMBL499578 | Diethyl-2-((3-(4-benzoyl-5-phenyl-3...)
Show SMILES CCOC(=O)C(=NNc1cccc(c1)-n1nc(C(=O)Nc2nnc(s2)S(N)(=O)=O)c(C(=O)c2ccccc2)c1-c1ccccc1)C(=O)OCC
Show InChI InChI=1S/C32H28N8O8S2/c1-3-47-29(43)25(30(44)48-4-2)36-35-21-16-11-17-22(18-21)40-26(19-12-7-5-8-13-19)23(27(41)20-14-9-6-10-15-20)24(39-40)28(42)34-31-37-38-32(49-31)50(33,45)46/h5-18,35H,3-4H2,1-2H3,(H2,33,45,46)(H,34,37,42)
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Article
PubMed
n/an/a 94n/an/an/an/an/an/a



Dumlupinar University

Curated by ChEMBL


Assay Description
Inhibition of esterase activity of human carbonic anhydrase 2 by CO2 hydration method


Bioorg Med Chem 17: 3295-301 (2009)

More data for this
Ligand-Target Pair