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BDBM50277589 CHEMBL4162528

SMILES: COc1ccccc1\C=C\C(=O)\C=C\c1ccccc1Br

InChI Key: InChIKey=CPDMCSLBWKBFDU-DCIPZJNNSA-N

Data: 1 IC50  2 Kd

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   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 3 hits for monomerid = 50277589   
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
Lymphocyte antigen 96


(Homo sapiens (Human))
BDBM50277589
PNG
(CHEMBL4162528)
Show SMILES COc1ccccc1\C=C\C(=O)\C=C\c1ccccc1Br
Show InChI InChI=1S/C18H15BrO2/c1-21-18-9-5-3-7-15(18)11-13-16(20)12-10-14-6-2-4-8-17(14)19/h2-13H,1H3/b12-10+,13-11+
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PubMed
n/an/an/a 1.25E+5n/an/an/an/an/a



Wenzhou Medical University

Curated by ChEMBL


Assay Description
In vitro inhibition against TXA2/PGH2 receptor using [3H]-SQ 29,548 as radioligand in human platelet membrane preparation


Eur J Med Chem 139: 726-740 (2017)


BindingDB Entry DOI: 10.7270/Q2HM5BZ2
More data for this
Ligand-Target Pair
Lymphocyte antigen 96


(Homo sapiens (Human))
BDBM50277589
PNG
(CHEMBL4162528)
Show SMILES COc1ccccc1\C=C\C(=O)\C=C\c1ccccc1Br
Show InChI InChI=1S/C18H15BrO2/c1-21-18-9-5-3-7-15(18)11-13-16(20)12-10-14-6-2-4-8-17(14)19/h2-13H,1H3/b12-10+,13-11+
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PC sid
UniChem

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PubMed
n/an/an/a 0.703n/an/an/an/an/a



Wenzhou Medical University

Curated by ChEMBL


Assay Description
Binding affinity to MD2 (unknown origin) by SPR assay


Eur J Med Chem 139: 726-740 (2017)


BindingDB Entry DOI: 10.7270/Q2HM5BZ2
More data for this
Ligand-Target Pair
Lymphocyte antigen 96


(Homo sapiens (Human))
BDBM50277589
PNG
(CHEMBL4162528)
Show SMILES COc1ccccc1\C=C\C(=O)\C=C\c1ccccc1Br
Show InChI InChI=1S/C18H15BrO2/c1-21-18-9-5-3-7-15(18)11-13-16(20)12-10-14-6-2-4-8-17(14)19/h2-13H,1H3/b12-10+,13-11+
PDB

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UniProtKB/SwissProt

GoogleScholar
PC cid
PC sid
UniChem

Similars

PubMed
n/an/a 9.08E+3n/an/an/an/an/an/a



Wenzhou Medical University

Curated by ChEMBL


Assay Description
Displacement of bis-ANS to recombinant human MD2 after 5 mins by fluorescence assay


Eur J Med Chem 139: 726-740 (2017)


BindingDB Entry DOI: 10.7270/Q2HM5BZ2
More data for this
Ligand-Target Pair