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BDBM50028551 CHEMBL3342490

SMILES: NS(=O)(=O)c1ccc(cc1)-n1cc(c(C#N)c1NC(=S)Nc1ccc(Br)cc1)-c1ccc(Br)cc1

InChI Key: InChIKey=SWOWSOIJYNFICX-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 = 50028551   
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 12


(Homo sapiens (Human))
BDBM50028551
PNG
(CHEMBL3342490)
Show SMILES NS(=O)(=O)c1ccc(cc1)-n1cc(c(C#N)c1NC(=S)Nc1ccc(Br)cc1)-c1ccc(Br)cc1
Show InChI InChI=1S/C24H17Br2N5O2S2/c25-16-3-1-15(2-4-16)22-14-31(19-9-11-20(12-10-19)35(28,32)33)23(21(22)13-27)30-24(34)29-18-7-5-17(26)6-8-18/h1-12,14H,(H2,28,32,33)(H2,29,30,34)
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0.950n/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 2


(Homo sapiens (Human))
BDBM50028551
PNG
(CHEMBL3342490)
Show SMILES NS(=O)(=O)c1ccc(cc1)-n1cc(c(C#N)c1NC(=S)Nc1ccc(Br)cc1)-c1ccc(Br)cc1
Show InChI InChI=1S/C24H17Br2N5O2S2/c25-16-3-1-15(2-4-16)22-14-31(19-9-11-20(12-10-19)35(28,32)33)23(21(22)13-27)30-24(34)29-18-7-5-17(26)6-8-18/h1-12,14H,(H2,28,32,33)(H2,29,30,34)
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9.40n/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 9


(Homo sapiens (Human))
BDBM50028551
PNG
(CHEMBL3342490)
Show SMILES NS(=O)(=O)c1ccc(cc1)-n1cc(c(C#N)c1NC(=S)Nc1ccc(Br)cc1)-c1ccc(Br)cc1
Show InChI InChI=1S/C24H17Br2N5O2S2/c25-16-3-1-15(2-4-16)22-14-31(19-9-11-20(12-10-19)35(28,32)33)23(21(22)13-27)30-24(34)29-18-7-5-17(26)6-8-18/h1-12,14H,(H2,28,32,33)(H2,29,30,34)
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91n/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))
BDBM50028551
PNG
(CHEMBL3342490)
Show SMILES NS(=O)(=O)c1ccc(cc1)-n1cc(c(C#N)c1NC(=S)Nc1ccc(Br)cc1)-c1ccc(Br)cc1
Show InChI InChI=1S/C24H17Br2N5O2S2/c25-16-3-1-15(2-4-16)22-14-31(19-9-11-20(12-10-19)35(28,32)33)23(21(22)13-27)30-24(34)29-18-7-5-17(26)6-8-18/h1-12,14H,(H2,28,32,33)(H2,29,30,34)
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483n/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