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BDBM50428474 DITIOCARB::Diethyldithiocarbamate

SMILES: CCN(CC)C(S)=S

InChI Key: InChIKey=LMBWSYZSUOEYSN-UHFFFAOYSA-N

Data: 3 KI  1 IC50

PDB links: 3 PDB IDs match 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 4 hits for monomerid = 50428474   
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 1


(Homo sapiens (Human))
BDBM50428474
PNG
(DITIOCARB | Diethyldithiocarbamate)
Show SMILES CCN(CC)C(S)=S
Show InChI InChI=1S/C5H11NS2/c1-3-6(4-2)5(7)8/h3-4H2,1-2H3,(H,7,8)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
Purchase

DrugBank
KEGG
MMDB
PC cid
PC sid
PDB
UniChem

Similars

Article
PubMed
7.90E+5n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


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


Bioorg Med Chem Lett 26: 1406-10 (2016)


Article DOI: 10.1016/j.bmcl.2016.01.072
BindingDB Entry DOI: 10.7270/Q2W95C24
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50428474
PNG
(DITIOCARB | Diethyldithiocarbamate)
Show SMILES CCN(CC)C(S)=S
Show InChI InChI=1S/C5H11NS2/c1-3-6(4-2)5(7)8/h3-4H2,1-2H3,(H,7,8)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
Purchase

DrugBank
KEGG
MMDB
PC cid
PC sid
PDB
UniChem

Similars

Article
PubMed
3.10E+6n/an/an/an/an/an/an/an/a



Istituto di Biochimica delle Proteine (IBP)

Curated by ChEMBL


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


Bioorg Med Chem 21: 1465-9 (2013)


Article DOI: 10.1016/j.bmc.2012.09.047
BindingDB Entry DOI: 10.7270/Q20R9QQQ
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50428474
PNG
(DITIOCARB | Diethyldithiocarbamate)
Show SMILES CCN(CC)C(S)=S
Show InChI InChI=1S/C5H11NS2/c1-3-6(4-2)5(7)8/h3-4H2,1-2H3,(H,7,8)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
Purchase

DrugBank
KEGG
MMDB
PC cid
PC sid
PDB
UniChem

Similars

Article
PubMed
3.10E+6n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


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


Bioorg Med Chem Lett 26: 1406-10 (2016)


Article DOI: 10.1016/j.bmcl.2016.01.072
BindingDB Entry DOI: 10.7270/Q2W95C24
More data for this
Ligand-Target Pair
Bile salt export pump


(Homo sapiens (Human))
BDBM50428474
PNG
(DITIOCARB | Diethyldithiocarbamate)
Show SMILES CCN(CC)C(S)=S
Show InChI InChI=1S/C5H11NS2/c1-3-6(4-2)5(7)8/h3-4H2,1-2H3,(H,7,8)
UniProtKB/SwissProt

GoogleScholar
Purchase

DrugBank
KEGG
MMDB
PC cid
PC sid
PDB
UniChem

Similars

Article
PubMed
n/an/a 6.93E+4n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human BSEP expressed in baculovirus transfected fall armyworm Sf21 cell membranes vesicles assessed as reduction in ATP-dependent [3H]-...


Drug Metab Dispos 40: 2332-41 (2012)


Article DOI: 10.1124/dmd.112.047068
BindingDB Entry DOI: 10.7270/Q2ZP488M
More data for this
Ligand-Target Pair