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BDBM50078672 CHEMBL3415379

SMILES: CCN[C@H]1C[C@H](CCCO[N+]([O-])=O)S(=O)(=O)c2sc(cc12)S(N)(=O)=O

InChI Key: InChIKey=HBAOYBZXIZJLNQ-CSEYRULYNA-N

Data: 1 IC50  1 Kd

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 2 hits for monomerid = 50078672   
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))
BDBM50078672
PNG
(CHEMBL3415379)
Show SMILES CCN[C@H]1C[C@H](CCCO[N+]([O-])=O)S(=O)(=O)c2sc(cc12)S(N)(=O)=O |r|
Show InChI InChI=1/C12H19N3O7S3/c1-2-14-10-6-8(4-3-5-22-15(16)17)24(18,19)12-9(10)7-11(23-12)25(13,20)21/h7-8,10,14H,2-6H2,1H3,(H2,13,20,21)/t8-,10-/s2
PDB
MMDB

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KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/an/a 0.0830n/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Binding affinity to human carbonic anhydrase 2 incubated for 1 hr using labeled BODIPY558/568-acetazolamide as tracer by fluorescence polarization ti...


J Med Chem 58: 2821-33 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00043
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50078672
PNG
(CHEMBL3415379)
Show SMILES CCN[C@H]1C[C@H](CCCO[N+]([O-])=O)S(=O)(=O)c2sc(cc12)S(N)(=O)=O |r|
Show InChI InChI=1/C12H19N3O7S3/c1-2-14-10-6-8(4-3-5-22-15(16)17)24(18,19)12-9(10)7-11(23-12)25(13,20)21/h7-8,10,14H,2-6H2,1H3,(H2,13,20,21)/t8-,10-/s2
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 31n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 2 assessed as reduction in enzyme activity incubated for 30 mins by fluorescence polarization assay


J Med Chem 58: 2821-33 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00043
More data for this
Ligand-Target Pair