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BDBM50028554 CHEMBL3342493

SMILES: Cc1ccc(cc1)-n1c(=S)[nH]c2n(cc(-c3ccc(Br)cc3)c2c1=N)-c1ccc(cc1)S(N)(=O)=O

InChI Key: InChIKey=DBCGXMHNSUKOFD-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 = 50028554   
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))
BDBM50028554
PNG
(CHEMBL3342493)
Show SMILES Cc1ccc(cc1)-n1c(=S)[nH]c2n(cc(-c3ccc(Br)cc3)c2c1=N)-c1ccc(cc1)S(N)(=O)=O
Show InChI InChI=1S/C25H20BrN5O2S2/c1-15-2-8-19(9-3-15)31-23(27)22-21(16-4-6-17(26)7-5-16)14-30(24(22)29-25(31)34)18-10-12-20(13-11-18)35(28,32)33/h2-14,27H,1H3,(H,29,34)(H2,28,32,33)
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0.690n/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))
BDBM50028554
PNG
(CHEMBL3342493)
Show SMILES Cc1ccc(cc1)-n1c(=S)[nH]c2n(cc(-c3ccc(Br)cc3)c2c1=N)-c1ccc(cc1)S(N)(=O)=O
Show InChI InChI=1S/C25H20BrN5O2S2/c1-15-2-8-19(9-3-15)31-23(27)22-21(16-4-6-17(26)7-5-16)14-30(24(22)29-25(31)34)18-10-12-20(13-11-18)35(28,32)33/h2-14,27H,1H3,(H,29,34)(H2,28,32,33)
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8.80n/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))
BDBM50028554
PNG
(CHEMBL3342493)
Show SMILES Cc1ccc(cc1)-n1c(=S)[nH]c2n(cc(-c3ccc(Br)cc3)c2c1=N)-c1ccc(cc1)S(N)(=O)=O
Show InChI InChI=1S/C25H20BrN5O2S2/c1-15-2-8-19(9-3-15)31-23(27)22-21(16-4-6-17(26)7-5-16)14-30(24(22)29-25(31)34)18-10-12-20(13-11-18)35(28,32)33/h2-14,27H,1H3,(H,29,34)(H2,28,32,33)
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162n/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))
BDBM50028554
PNG
(CHEMBL3342493)
Show SMILES Cc1ccc(cc1)-n1c(=S)[nH]c2n(cc(-c3ccc(Br)cc3)c2c1=N)-c1ccc(cc1)S(N)(=O)=O
Show InChI InChI=1S/C25H20BrN5O2S2/c1-15-2-8-19(9-3-15)31-23(27)22-21(16-4-6-17(26)7-5-16)14-30(24(22)29-25(31)34)18-10-12-20(13-11-18)35(28,32)33/h2-14,27H,1H3,(H,29,34)(H2,28,32,33)
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812n/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