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BDBM50049514 CHEMBL3314183

SMILES: CC(C)(C)OC(=O)NCCCC(=O)Nc1cccc(c1)S(N)(=O)=O

InChI Key: InChIKey=XDPMZMBTERSXMH-UHFFFAOYSA-N

Data: 4 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 4 hits for monomerid = 50049514   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50049514
PNG
(CHEMBL3314183)
Show SMILES CC(C)(C)OC(=O)NCCCC(=O)Nc1cccc(c1)S(N)(=O)=O
Show InChI InChI=1S/C15H23N3O5S/c1-15(2,3)23-14(20)17-9-5-8-13(19)18-11-6-4-7-12(10-11)24(16,21)22/h4,6-7,10H,5,8-9H2,1-3H3,(H,17,20)(H,18,19)(H2,16,21,22)
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Article
PubMed
5.90n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


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


ACS Med Chem Lett 5: 826-30 (2014)


Article DOI: 10.1021/ml500192a
BindingDB Entry DOI: 10.7270/Q27P912D
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50049514
PNG
(CHEMBL3314183)
Show SMILES CC(C)(C)OC(=O)NCCCC(=O)Nc1cccc(c1)S(N)(=O)=O
Show InChI InChI=1S/C15H23N3O5S/c1-15(2,3)23-14(20)17-9-5-8-13(19)18-11-6-4-7-12(10-11)24(16,21)22/h4,6-7,10H,5,8-9H2,1-3H3,(H,17,20)(H,18,19)(H2,16,21,22)
PDB
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Reactome pathway
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Article
PubMed
5.90n/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 hydrase assay


Bioorg Med Chem Lett 24: 4006-10 (2014)


Article DOI: 10.1016/j.bmcl.2014.06.024
BindingDB Entry DOI: 10.7270/Q2SX6FVX
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM50049514
PNG
(CHEMBL3314183)
Show SMILES CC(C)(C)OC(=O)NCCCC(=O)Nc1cccc(c1)S(N)(=O)=O
Show InChI InChI=1S/C15H23N3O5S/c1-15(2,3)23-14(20)17-9-5-8-13(19)18-11-6-4-7-12(10-11)24(16,21)22/h4,6-7,10H,5,8-9H2,1-3H3,(H,17,20)(H,18,19)(H2,16,21,22)
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Article
PubMed
22n/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 hydrase assay


Bioorg Med Chem Lett 24: 4006-10 (2014)


Article DOI: 10.1016/j.bmcl.2014.06.024
BindingDB Entry DOI: 10.7270/Q2SX6FVX
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM50049514
PNG
(CHEMBL3314183)
Show SMILES CC(C)(C)OC(=O)NCCCC(=O)Nc1cccc(c1)S(N)(=O)=O
Show InChI InChI=1S/C15H23N3O5S/c1-15(2,3)23-14(20)17-9-5-8-13(19)18-11-6-4-7-12(10-11)24(16,21)22/h4,6-7,10H,5,8-9H2,1-3H3,(H,17,20)(H,18,19)(H2,16,21,22)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
antibodypedia
GoogleScholar
CHEMBL
MMDB
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
22n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


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


ACS Med Chem Lett 5: 826-30 (2014)


Article DOI: 10.1021/ml500192a
BindingDB Entry DOI: 10.7270/Q27P912D
More data for this
Ligand-Target Pair