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BDBM50176697 CHEMBL3809123

SMILES: [#7]\[#6](-[#7])=[#7]\S(=O)(=O)c1ccc(-[#7]\[#7]=[#6]-2/[#16]-[#6](-[#7]-c3ccc(cc3)S([#7])(=O)=O)=[#7]-[#6]-2=O)cc1

InChI Key: InChIKey=BOXZUSSFHUTBSO-UCQKPKSFSA-N

Data: 3 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 3 hits for monomerid = 50176697   
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))
BDBM50176697
PNG
(CHEMBL3809123)
Show SMILES [#7]\[#6](-[#7])=[#7]\S(=O)(=O)c1ccc(-[#7]\[#7]=[#6]-2/[#16]-[#6](-[#7]-c3ccc(cc3)S([#7])(=O)=O)=[#7]-[#6]-2=O)cc1 |c:27|
Show InChI InChI=1S/C16H16N8O5S3/c17-15(18)24-32(28,29)12-7-3-10(4-8-12)22-23-14-13(25)21-16(30-14)20-9-1-5-11(6-2-9)31(19,26)27/h1-8,22H,(H4,17,18,24)(H2,19,26,27)(H,20,21,25)/b23-14-
PDB
MMDB

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UniProtKB/SwissProt

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PC cid
PC sid
UniChem
PubMed
0.530n/an/an/an/an/an/an/an/a



Cairo University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CA2 preincubated for 15 mins prior to testing by stopped flow CO2 hydrase assay


Bioorg Med Chem 24: 3043-3051 (2016)

More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM50176697
PNG
(CHEMBL3809123)
Show SMILES [#7]\[#6](-[#7])=[#7]\S(=O)(=O)c1ccc(-[#7]\[#7]=[#6]-2/[#16]-[#6](-[#7]-c3ccc(cc3)S([#7])(=O)=O)=[#7]-[#6]-2=O)cc1 |c:27|
Show InChI InChI=1S/C16H16N8O5S3/c17-15(18)24-32(28,29)12-7-3-10(4-8-12)22-23-14-13(25)21-16(30-14)20-9-1-5-11(6-2-9)31(19,26)27/h1-8,22H,(H4,17,18,24)(H2,19,26,27)(H,20,21,25)/b23-14-
PDB
MMDB

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antibodypedia
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PC cid
PC sid
UniChem
PubMed
0.850n/an/an/an/an/an/an/an/a



Cairo University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CA1 preincubated for 15 mins prior to testing by stopped flow CO2 hydrase assay


Bioorg Med Chem 24: 3043-3051 (2016)

More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (Human))
BDBM50176697
PNG
(CHEMBL3809123)
Show SMILES [#7]\[#6](-[#7])=[#7]\S(=O)(=O)c1ccc(-[#7]\[#7]=[#6]-2/[#16]-[#6](-[#7]-c3ccc(cc3)S([#7])(=O)=O)=[#7]-[#6]-2=O)cc1 |c:27|
Show InChI InChI=1S/C16H16N8O5S3/c17-15(18)24-32(28,29)12-7-3-10(4-8-12)22-23-14-13(25)21-16(30-14)20-9-1-5-11(6-2-9)31(19,26)27/h1-8,22H,(H4,17,18,24)(H2,19,26,27)(H,20,21,25)/b23-14-
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
PubMed
8.5n/an/an/an/an/an/an/an/a



Cairo University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CA9 preincubated for 15 mins prior to testing by stopped flow CO2 hydrase assay


Bioorg Med Chem 24: 3043-3051 (2016)

More data for this
Ligand-Target Pair