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Target
Sequence
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Ki
IC50
Kd
EC50
Rate constants
ΔG°
ΔH°
-TΔS°
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null
SMILES:
O=C1OCCC1=CNc1ccccc1
InChI Key:
InChIKey=BKXNPYSVWOVZGX-UHFFFAOYSA-N
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 = 50270609
Target/Host
(Institution)
Ligand
Target/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
k
off
s
-1
k
on
M
-1
s
-1
pH
Temp
°C
Heat shock protein HSP 90-alpha
(Homo sapiens (Human))
BDBM50270609
((3E)-3-[(phenylamino)methylidene]dihydrofuran-2(3H...)
Show SMILES
O=C1OCCC1=CNc1ccccc1 |w:6.7|
Show InChI
InChI=1S/C11H11NO2/c13-11-9(6-7-14-11)8-12-10-4-2-1-3-5-10/h1-5,8,12H,6-7H2
PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/a
n/a
n/a
1.50E+5
n/a
n/a
n/a
7.5
25
Abbott Laboratories
Assay Description
HSP90 inhibitors identified using NMR fragment-based screening assay.
Chem Biol Drug Des
70:
1
-
12
(2007)
Article DOI:
10.1111/j.1747-0285.2007.00535.x
BindingDB Entry DOI:
10.7270/Q25X27DH
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha/90-beta
(Homo sapiens (Human))
BDBM50270609
((3E)-3-[(phenylamino)methylidene]dihydrofuran-2(3H...)
Show SMILES
O=C1OCCC1=CNc1ccccc1 |w:6.7|
Show InChI
InChI=1S/C11H11NO2/c13-11-9(6-7-14-11)8-12-10-4-2-1-3-5-10/h1-5,8,12H,6-7H2
PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
antibodypedia
antibodypedia
GoogleScholar
AffyNet
CHEMBL
PC cid
PC sid
UniChem
n/a
n/a
n/a
1.50E+5
n/a
n/a
n/a
n/a
n/a
TBA
Citation and Details
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-beta
(Homo sapiens (Human))
BDBM50270609
((3E)-3-[(phenylamino)methylidene]dihydrofuran-2(3H...)
Show SMILES
O=C1OCCC1=CNc1ccccc1 |w:6.7|
Show InChI
InChI=1S/C11H11NO2/c13-11-9(6-7-14-11)8-12-10-4-2-1-3-5-10/h1-5,8,12H,6-7H2
PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/a
n/a
n/a
1.50E+5
n/a
n/a
n/a
n/a
n/a
Astex Therapeutics Ltd.
Curated by
ChEMBL
Assay Description
Binding affinity to HSP90
J Med Chem
51:
3661
-
80
(2008)
Article DOI:
10.1021/jm8000373
BindingDB Entry DOI:
10.7270/Q2N58M4H
More data for this
Ligand-Target Pair
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