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BDBM50028566 CHEMBL3342486

SMILES: NS(=O)(=O)c1ccc(cc1)-n1cc(c(C#N)c1NC(=S)Nc1ccccc1)-c1ccc(Br)cc1

InChI Key: InChIKey=JOBIQSOOVLBJSY-UHFFFAOYSA-N

Data: 4 KI

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 4 hits for monomerid = 50028566   
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))
BDBM50028566
PNG
(CHEMBL3342486)
Show SMILES NS(=O)(=O)c1ccc(cc1)-n1cc(c(C#N)c1NC(=S)Nc1ccccc1)-c1ccc(Br)cc1
Show InChI InChI=1S/C24H18BrN5O2S2/c25-17-8-6-16(7-9-17)22-15-30(19-10-12-20(13-11-19)34(27,31)32)23(21(22)14-26)29-24(33)28-18-4-2-1-3-5-18/h1-13,15H,(H2,27,31,32)(H2,28,29,33)
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8.30n/an/an/an/an/an/an/an/a



King Saud University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant carbonic anhydrase 2 preincubated for 15 mins by stopped-flow CO2 hydrase assay


Eur J Med Chem 87: 186-96 (2014)


Article DOI: 10.1016/j.ejmech.2014.09.059
BindingDB Entry DOI: 10.7270/Q2PG1T90
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM50028566
PNG
(CHEMBL3342486)
Show SMILES NS(=O)(=O)c1ccc(cc1)-n1cc(c(C#N)c1NC(=S)Nc1ccccc1)-c1ccc(Br)cc1
Show InChI InChI=1S/C24H18BrN5O2S2/c25-17-8-6-16(7-9-17)22-15-30(19-10-12-20(13-11-19)34(27,31)32)23(21(22)14-26)29-24(33)28-18-4-2-1-3-5-18/h1-13,15H,(H2,27,31,32)(H2,28,29,33)
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19n/an/an/an/an/an/an/an/a



King Saud University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant carbonic anhydrase 12 preincubated for 15 mins by stopped-flow CO2 hydrase assay


Eur J Med Chem 87: 186-96 (2014)


Article DOI: 10.1016/j.ejmech.2014.09.059
BindingDB Entry DOI: 10.7270/Q2PG1T90
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (Human))
BDBM50028566
PNG
(CHEMBL3342486)
Show SMILES NS(=O)(=O)c1ccc(cc1)-n1cc(c(C#N)c1NC(=S)Nc1ccccc1)-c1ccc(Br)cc1
Show InChI InChI=1S/C24H18BrN5O2S2/c25-17-8-6-16(7-9-17)22-15-30(19-10-12-20(13-11-19)34(27,31)32)23(21(22)14-26)29-24(33)28-18-4-2-1-3-5-18/h1-13,15H,(H2,27,31,32)(H2,28,29,33)
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62n/an/an/an/an/an/an/an/a



King Saud University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant carbonic anhydrase 9 preincubated for 15 mins by stopped-flow CO2 hydrase assay


Eur J Med Chem 87: 186-96 (2014)


Article DOI: 10.1016/j.ejmech.2014.09.059
BindingDB Entry DOI: 10.7270/Q2PG1T90
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM50028566
PNG
(CHEMBL3342486)
Show SMILES NS(=O)(=O)c1ccc(cc1)-n1cc(c(C#N)c1NC(=S)Nc1ccccc1)-c1ccc(Br)cc1
Show InChI InChI=1S/C24H18BrN5O2S2/c25-17-8-6-16(7-9-17)22-15-30(19-10-12-20(13-11-19)34(27,31)32)23(21(22)14-26)29-24(33)28-18-4-2-1-3-5-18/h1-13,15H,(H2,27,31,32)(H2,28,29,33)
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198n/an/an/an/an/an/an/an/a



King Saud University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant carbonic anhydrase 1 preincubated for 15 mins by stopped-flow CO2 hydrase assay


Eur J Med Chem 87: 186-96 (2014)


Article DOI: 10.1016/j.ejmech.2014.09.059
BindingDB Entry DOI: 10.7270/Q2PG1T90
More data for this
Ligand-Target Pair