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BDBM50143903 CHEMBL3125555

SMILES: OC(=O)CN1C(=O)c2ccccc2S1(=O)=O

InChI Key: InChIKey=MQAZHTHFEBUHCD-UHFFFAOYSA-N

Data: 8 KI

PDB links: 1 PDB ID matches this monomer.

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 8 hits for monomerid = 50143903   
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))
BDBM50143903
PNG
(CHEMBL3125555)
Show SMILES OC(=O)CN1C(=O)c2ccccc2S1(=O)=O
Show InChI InChI=1S/C9H7NO5S/c11-8(12)5-10-9(13)6-3-1-2-4-7(6)16(10,14)15/h1-4H,5H2,(H,11,12)
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Article
PubMed
42n/an/an/an/an/an/an/an/a



University of Chieti-Pescara

Curated by ChEMBL


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


Bioorg Med Chem 24: 1095-105 (2016)


Article DOI: 10.1016/j.bmc.2016.01.038
BindingDB Entry DOI: 10.7270/Q27S7QNK
More data for this
Ligand-Target Pair
Carbonic anhydrase


(Homo sapiens (Human))
BDBM50143903
PNG
(CHEMBL3125555)
Show SMILES OC(=O)CN1C(=O)c2ccccc2S1(=O)=O
Show InChI InChI=1S/C9H7NO5S/c11-8(12)5-10-9(13)6-3-1-2-4-7(6)16(10,14)15/h1-4H,5H2,(H,11,12)
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PubMed
42n/an/an/an/an/an/an/an/a



Sapienza University of Rome

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 12 by stopped-flow CO2 hydrase assay


Bioorg Med Chem 22: 1821-31 (2014)


BindingDB Entry DOI: 10.7270/Q2NC646X
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (Human))
BDBM50143903
PNG
(CHEMBL3125555)
Show SMILES OC(=O)CN1C(=O)c2ccccc2S1(=O)=O
Show InChI InChI=1S/C9H7NO5S/c11-8(12)5-10-9(13)6-3-1-2-4-7(6)16(10,14)15/h1-4H,5H2,(H,11,12)
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Article
PubMed
310n/an/an/an/an/an/an/an/a



University of Chieti-Pescara

Curated by ChEMBL


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


Bioorg Med Chem 24: 1095-105 (2016)


Article DOI: 10.1016/j.bmc.2016.01.038
BindingDB Entry DOI: 10.7270/Q27S7QNK
More data for this
Ligand-Target Pair
Carbonic anhydrases; II & IX


(Homo sapiens (Human))
BDBM50143903
PNG
(CHEMBL3125555)
Show SMILES OC(=O)CN1C(=O)c2ccccc2S1(=O)=O
Show InChI InChI=1S/C9H7NO5S/c11-8(12)5-10-9(13)6-3-1-2-4-7(6)16(10,14)15/h1-4H,5H2,(H,11,12)
PDB
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PubMed
310n/an/an/an/an/an/an/an/a



Sapienza University of Rome

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 9 by stopped-flow CO2 hydrase assay


Bioorg Med Chem 22: 1821-31 (2014)


BindingDB Entry DOI: 10.7270/Q2NC646X
More data for this
Ligand-Target Pair
Carbonic anhydrases; II & IX


(Homo sapiens (Human))
BDBM50143903
PNG
(CHEMBL3125555)
Show SMILES OC(=O)CN1C(=O)c2ccccc2S1(=O)=O
Show InChI InChI=1S/C9H7NO5S/c11-8(12)5-10-9(13)6-3-1-2-4-7(6)16(10,14)15/h1-4H,5H2,(H,11,12)
PDB
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PubMed
>5.00E+4n/an/an/an/an/an/an/an/a



Sapienza University of Rome

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 2 by stopped-flow CO2 hydrase assay


Bioorg Med Chem 22: 1821-31 (2014)


BindingDB Entry DOI: 10.7270/Q2NC646X
More data for this
Ligand-Target Pair
Carbonic anhydrase


(Homo sapiens (Human))
BDBM50143903
PNG
(CHEMBL3125555)
Show SMILES OC(=O)CN1C(=O)c2ccccc2S1(=O)=O
Show InChI InChI=1S/C9H7NO5S/c11-8(12)5-10-9(13)6-3-1-2-4-7(6)16(10,14)15/h1-4H,5H2,(H,11,12)
PDB
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NCI pathway
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KEGG

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PubMed
>5.00E+4n/an/an/an/an/an/an/an/a



Sapienza University of Rome

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 1 by stopped-flow CO2 hydrase assay


Bioorg Med Chem 22: 1821-31 (2014)


BindingDB Entry DOI: 10.7270/Q2NC646X
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50143903
PNG
(CHEMBL3125555)
Show SMILES OC(=O)CN1C(=O)c2ccccc2S1(=O)=O
Show InChI InChI=1S/C9H7NO5S/c11-8(12)5-10-9(13)6-3-1-2-4-7(6)16(10,14)15/h1-4H,5H2,(H,11,12)
PDB
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Reactome pathway
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Article
PubMed
7.80E+4n/an/an/an/an/an/an/an/a



University of Chieti-Pescara

Curated by ChEMBL


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


Bioorg Med Chem 24: 1095-105 (2016)


Article DOI: 10.1016/j.bmc.2016.01.038
BindingDB Entry DOI: 10.7270/Q27S7QNK
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM50143903
PNG
(CHEMBL3125555)
Show SMILES OC(=O)CN1C(=O)c2ccccc2S1(=O)=O
Show InChI InChI=1S/C9H7NO5S/c11-8(12)5-10-9(13)6-3-1-2-4-7(6)16(10,14)15/h1-4H,5H2,(H,11,12)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

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UniProtKB/TrEMBL

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CHEMBL
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PC sid
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UniChem

Patents


Similars

Article
PubMed
1.10E+5n/an/an/an/an/an/an/an/a



University of Chieti-Pescara

Curated by ChEMBL


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


Bioorg Med Chem 24: 1095-105 (2016)


Article DOI: 10.1016/j.bmc.2016.01.038
BindingDB Entry DOI: 10.7270/Q27S7QNK
More data for this
Ligand-Target Pair