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BDBM50377332 CHEMBL436648

SMILES: CC1(C)CC(CC(C)(C)N1[O])NC(=S)Nc1ccc(cc1Cl)S(N)(=O)=O

InChI Key: InChIKey=OGPGDXJNUSGCSG-UHFFFAOYSA-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 = 50377332   
Target
(Institution)
LigandTarget
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))
BDBM50377332
PNG
(CHEMBL436648)
Show SMILES CC1(C)CC(CC(C)(C)N1[O])NC(=S)Nc1ccc(cc1Cl)S(N)(=O)=O |^1:10|
Show InChI InChI=1S/C16H24ClN4O3S2/c1-15(2)8-10(9-16(3,4)21(15)22)19-14(25)20-13-6-5-11(7-12(13)17)26(18,23)24/h5-7,10H,8-9H2,1-4H3,(H2,18,23,24)(H2,19,20,25)
PDB
MMDB

Reactome pathway
SMPDB pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
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AffyNet 
CHEMBL
PC cid
PC sid
UniChem
AffyNet 
Article
PubMed
12n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


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


Bioorg Med Chem Lett 18: 3475-80 (2008)

More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (human))
BDBM50377332
PNG
(CHEMBL436648)
Show SMILES CC1(C)CC(CC(C)(C)N1[O])NC(=S)Nc1ccc(cc1Cl)S(N)(=O)=O |^1:10|
Show InChI InChI=1S/C16H24ClN4O3S2/c1-15(2)8-10(9-16(3,4)21(15)22)19-14(25)20-13-6-5-11(7-12(13)17)26(18,23)24/h5-7,10H,8-9H2,1-4H3,(H2,18,23,24)(H2,19,20,25)
PDB
MMDB

NCI pathway
Reactome pathway
SMPDB pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
AffyNet 
Article
PubMed
14n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


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


Bioorg Med Chem Lett 18: 3475-80 (2008)

More data for this
Ligand-Target Pair
Carbonic anhydrase


(Homo sapiens (human))
BDBM50377332
PNG
(CHEMBL436648)
Show SMILES CC1(C)CC(CC(C)(C)N1[O])NC(=S)Nc1ccc(cc1Cl)S(N)(=O)=O |^1:10|
Show InChI InChI=1S/C16H24ClN4O3S2/c1-15(2)8-10(9-16(3,4)21(15)22)19-14(25)20-13-6-5-11(7-12(13)17)26(18,23)24/h5-7,10H,8-9H2,1-4H3,(H2,18,23,24)(H2,19,20,25)
PDB
MMDB

NCI pathway
Reactome pathway
SMPDB pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
AffyNet 
Article
PubMed
128n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


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


Bioorg Med Chem Lett 18: 3475-80 (2008)

More data for this
Ligand-Target Pair