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BDBM50216277 4,4'-((1R,2R,3S,4S)-3,4-dimethylcyclobutane-1,2-diyl)bis(2-methoxyphenol)::8-beta,8'-alpha-dimethyl-7-alpha,7'-beta-bis(3-methoxy-4-hydroxy-phenyl)cyclobutane::CHEMBL228274::endiandrin A

SMILES: COc1cc(ccc1O)[C@@H]1[C@@H](C)[C@H](C)[C@H]1c1ccc(O)c(OC)c1

InChI Key: InChIKey=QDBUCXMBHJMGCN-HIGYNYDNSA-N

Data: 6 KI  1 IC50

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 7 hits for monomerid = 50216277   
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
beta-Carbonic Anhydrase


(Candida albicans (Yeast))
BDBM50216277
PNG
(4,4'-((1R,2R,3S,4S)-3,4-dimethylcyclobutane-1,2-di...)
Show SMILES COc1cc(ccc1O)[C@@H]1[C@@H](C)[C@H](C)[C@H]1c1ccc(O)c(OC)c1
Show InChI InChI=1S/C20H24O4/c1-11-12(2)20(14-6-8-16(22)18(10-14)24-4)19(11)13-5-7-15(21)17(9-13)23-3/h5-12,19-22H,1-4H3/t11-,12-,19-,20-/m0/s1
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
730n/an/an/an/an/an/an/an/a



Griffith University

Curated by ChEMBL


Assay Description
Inhibition of Candida albicans recombinant Nce103 beta-carbonic anhydrase after 15 mins by stopped flow CO2 hydration assay


J Med Chem 54: 1682-92 (2011)

More data for this
Ligand-Target Pair
Carbonic Anhydrase 2 (Can2)


(Cryptococcus neoformans var. grubii (Filobasidiell...)
BDBM50216277
PNG
(4,4'-((1R,2R,3S,4S)-3,4-dimethylcyclobutane-1,2-di...)
Show SMILES COc1cc(ccc1O)[C@@H]1[C@@H](C)[C@H](C)[C@H]1c1ccc(O)c(OC)c1
Show InChI InChI=1S/C20H24O4/c1-11-12(2)20(14-6-8-16(22)18(10-14)24-4)19(11)13-5-7-15(21)17(9-13)23-3/h5-12,19-22H,1-4H3/t11-,12-,19-,20-/m0/s1
PDB
MMDB

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
770n/an/an/an/an/an/an/an/a



Griffith University

Curated by ChEMBL


Assay Description
Inhibition of Cryptococcus neoformans recombinant Can2 beta-carbonic anhydrase after 15 mins by stopped flow CO2 hydration assay


J Med Chem 54: 1682-92 (2011)

More data for this
Ligand-Target Pair
Carbonic Anhydrase (mtCA 1)


(Mycobacterium tuberculosis)
BDBM50216277
PNG
(4,4'-((1R,2R,3S,4S)-3,4-dimethylcyclobutane-1,2-di...)
Show SMILES COc1cc(ccc1O)[C@@H]1[C@@H](C)[C@H](C)[C@H]1c1ccc(O)c(OC)c1
Show InChI InChI=1S/C20H24O4/c1-11-12(2)20(14-6-8-16(22)18(10-14)24-4)19(11)13-5-7-15(21)17(9-13)23-3/h5-12,19-22H,1-4H3/t11-,12-,19-,20-/m0/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
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UniChem

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Article
PubMed
820n/an/an/an/an/an/an/an/a



Griffith University

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis recombinant Rv1284 beta-carbonic anhydrase after 15 mins by stopped flow CO2 hydration assay


J Med Chem 54: 1682-92 (2011)

More data for this
Ligand-Target Pair
PROBABLE TRANSMEMBRANE CARBONIC ANHYDRASE (CARBONATE DEHYDRATASE) (CARBONIC DEHYDRATASE)


(Mycobacterium tuberculosis)
BDBM50216277
PNG
(4,4'-((1R,2R,3S,4S)-3,4-dimethylcyclobutane-1,2-di...)
Show SMILES COc1cc(ccc1O)[C@@H]1[C@@H](C)[C@H](C)[C@H]1c1ccc(O)c(OC)c1
Show InChI InChI=1S/C20H24O4/c1-11-12(2)20(14-6-8-16(22)18(10-14)24-4)19(11)13-5-7-15(21)17(9-13)23-3/h5-12,19-22H,1-4H3/t11-,12-,19-,20-/m0/s1
KEGG

GoogleScholar
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CHEMBL
PC cid
PC sid
UniChem

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Article
PubMed
8.92E+3n/an/an/an/an/an/an/an/a



Griffith University

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis recombinant Rv3273 beta-carbonic anhydrase after 15 mins by stopped flow CO2 hydration assay


J Med Chem 54: 1682-92 (2011)

More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (human))
BDBM50216277
PNG
(4,4'-((1R,2R,3S,4S)-3,4-dimethylcyclobutane-1,2-di...)
Show SMILES COc1cc(ccc1O)[C@@H]1[C@@H](C)[C@H](C)[C@H]1c1ccc(O)c(OC)c1
Show InChI InChI=1S/C20H24O4/c1-11-12(2)20(14-6-8-16(22)18(10-14)24-4)19(11)13-5-7-15(21)17(9-13)23-3/h5-12,19-22H,1-4H3/t11-,12-,19-,20-/m0/s1
PDB
MMDB

Reactome pathway
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Article
PubMed
1.17E+4n/an/an/an/an/an/an/an/a



Griffith University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant alpha-carbonic anhydrase 2 after 15 mins by stopped flow CO2 hydration assay


J Med Chem 54: 1682-92 (2011)

More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Carbonic anhydrase


(Homo sapiens (human))
BDBM50216277
PNG
(4,4'-((1R,2R,3S,4S)-3,4-dimethylcyclobutane-1,2-di...)
Show SMILES COc1cc(ccc1O)[C@@H]1[C@@H](C)[C@H](C)[C@H]1c1ccc(O)c(OC)c1
Show InChI InChI=1S/C20H24O4/c1-11-12(2)20(14-6-8-16(22)18(10-14)24-4)19(11)13-5-7-15(21)17(9-13)23-3/h5-12,19-22H,1-4H3/t11-,12-,19-,20-/m0/s1
PDB
MMDB

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Article
PubMed
3.68E+5n/an/an/an/an/an/an/an/a



Griffith University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant alpha-carbonic anhydrase 1 after 15 mins by stopped flow CO2 hydration assay


J Med Chem 54: 1682-92 (2011)

More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50216277
PNG
(4,4'-((1R,2R,3S,4S)-3,4-dimethylcyclobutane-1,2-di...)
Show SMILES COc1cc(ccc1O)[C@@H]1[C@@H](C)[C@H](C)[C@H]1c1ccc(O)c(OC)c1
Show InChI InChI=1S/C20H24O4/c1-11-12(2)20(14-6-8-16(22)18(10-14)24-4)19(11)13-5-7-15(21)17(9-13)23-3/h5-12,19-22H,1-4H3/t11-,12-,19-,20-/m0/s1
PDB

KEGG

UniProtKB/SwissProt

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DrugBank
antibodypedia
GoogleScholar
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Article
PubMed
n/an/a 900n/an/an/an/an/an/a



Griffith University

Curated by ChEMBL


Assay Description
Binding affinity to glucocorticoid receptor by GR binding assay


J Nat Prod 70: 1118-21 (2007)

More data for this
Ligand-Target Pair