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BDBM50277590 CHEMBL4164940

SMILES: COc1cccc(\C=C\C(=O)\C=C\c2ccc(O)c(Br)c2)c1OC

InChI Key: InChIKey=JBZSIIUEADYXAA-OAMUUVBCSA-N

Data: 1 IC50  2 Kd

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 = 50277590   
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))
BDBM50277590
PNG
(CHEMBL4164940)
Show SMILES COc1cccc(\C=C\C(=O)\C=C\c2ccc(O)c(Br)c2)c1OC
Show InChI InChI=1S/C19H17BrO4/c1-23-18-5-3-4-14(19(18)24-2)8-10-15(21)9-6-13-7-11-17(22)16(20)12-13/h3-12,22H,1-2H3/b9-6+,10-8+
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PubMed
n/an/a 6.83E+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
Lymphocyte antigen 96


(Homo sapiens (Human))
BDBM50277590
PNG
(CHEMBL4164940)
Show SMILES COc1cccc(\C=C\C(=O)\C=C\c2ccc(O)c(Br)c2)c1OC
Show InChI InChI=1S/C19H17BrO4/c1-23-18-5-3-4-14(19(18)24-2)8-10-15(21)9-6-13-7-11-17(22)16(20)12-13/h3-12,22H,1-2H3/b9-6+,10-8+
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UniProtKB/SwissProt

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PC cid
PC sid
UniChem

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PubMed
n/an/an/a 0.695n/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))
BDBM50277590
PNG
(CHEMBL4164940)
Show SMILES COc1cccc(\C=C\C(=O)\C=C\c2ccc(O)c(Br)c2)c1OC
Show InChI InChI=1S/C19H17BrO4/c1-23-18-5-3-4-14(19(18)24-2)8-10-15(21)9-6-13-7-11-17(22)16(20)12-13/h3-12,22H,1-2H3/b9-6+,10-8+
PDB

Reactome pathway

UniProtKB/SwissProt

GoogleScholar
PC cid
PC sid
UniChem

Similars

PubMed
n/an/an/a 8.40E+4n/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