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SMILES: OC(=O)[C@@H]1C([C@H]([C@@H]1c1ccccc1)C(=O)Oc1ccccc1-c1ccc2OCOc2c1)c1ccccc1

InChI Key:

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 = 635752   
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
Fatty acid-binding protein, brain


(Homo sapiens)
BDBM635752
PNG
(US20230365488, Compound 1i)
Show SMILES OC(=O)[C@@H]1C([C@H]([C@@H]1c1ccccc1)C(=O)Oc1ccccc1-c1ccc2OCOc2c1)c1ccccc1 |r,wU:6.7,3.2,wD:5.14,(-3.6,-5.34,;-3.6,-3.8,;-4.94,-3.03,;-2.27,-3.03,;-.78,-3.43,;-.38,-1.94,;-1.87,-1.54,;-2.64,-.21,;-1.87,1.13,;-2.64,2.46,;-4.18,2.46,;-4.95,1.13,;-4.18,-.21,;.95,-1.17,;2.28,-1.94,;.95,.37,;2.28,1.14,;3.62,.37,;4.95,1.14,;4.95,2.68,;3.62,3.45,;2.28,2.68,;.95,3.45,;-.38,2.68,;-1.72,3.45,;-1.72,4.99,;-2.86,6.02,;-2.24,7.43,;-.7,7.27,;-.38,5.76,;.95,4.99,;-.01,-4.76,;-.78,-6.09,;-.01,-7.43,;1.53,-7.43,;2.3,-6.09,;1.53,-4.76,)|
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
320n/an/an/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Fatty acid-binding protein 5


(Homo sapiens (Human))
BDBM635752
PNG
(US20230365488, Compound 1i)
Show SMILES OC(=O)[C@@H]1C([C@H]([C@@H]1c1ccccc1)C(=O)Oc1ccccc1-c1ccc2OCOc2c1)c1ccccc1 |r,wU:6.7,3.2,wD:5.14,(-3.6,-5.34,;-3.6,-3.8,;-4.94,-3.03,;-2.27,-3.03,;-.78,-3.43,;-.38,-1.94,;-1.87,-1.54,;-2.64,-.21,;-1.87,1.13,;-2.64,2.46,;-4.18,2.46,;-4.95,1.13,;-4.18,-.21,;.95,-1.17,;2.28,-1.94,;.95,.37,;2.28,1.14,;3.62,.37,;4.95,1.14,;4.95,2.68,;3.62,3.45,;2.28,2.68,;.95,3.45,;-.38,2.68,;-1.72,3.45,;-1.72,4.99,;-2.86,6.02,;-2.24,7.43,;-.7,7.27,;-.38,5.76,;.95,4.99,;-.01,-4.76,;-.78,-6.09,;-.01,-7.43,;1.53,-7.43,;2.3,-6.09,;1.53,-4.76,)|
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
790n/an/an/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
FABP3 protein


(Human)
BDBM635752
PNG
(US20230365488, Compound 1i)
Show SMILES OC(=O)[C@@H]1C([C@H]([C@@H]1c1ccccc1)C(=O)Oc1ccccc1-c1ccc2OCOc2c1)c1ccccc1 |r,wU:6.7,3.2,wD:5.14,(-3.6,-5.34,;-3.6,-3.8,;-4.94,-3.03,;-2.27,-3.03,;-.78,-3.43,;-.38,-1.94,;-1.87,-1.54,;-2.64,-.21,;-1.87,1.13,;-2.64,2.46,;-4.18,2.46,;-4.95,1.13,;-4.18,-.21,;.95,-1.17,;2.28,-1.94,;.95,.37,;2.28,1.14,;3.62,.37,;4.95,1.14,;4.95,2.68,;3.62,3.45,;2.28,2.68,;.95,3.45,;-.38,2.68,;-1.72,3.45,;-1.72,4.99,;-2.86,6.02,;-2.24,7.43,;-.7,7.27,;-.38,5.76,;.95,4.99,;-.01,-4.76,;-.78,-6.09,;-.01,-7.43,;1.53,-7.43,;2.3,-6.09,;1.53,-4.76,)|
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
1.13E+3n/an/an/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair