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BDBM50157621 CHEMBL3787558

SMILES: COc1ccc(\C=C\C(=O)NCCNC(=O)\C=C\c2ccc(OC)cc2OC)c(OC)c1

InChI Key: InChIKey=ZBZQIIDMOBLTPZ-MKICQXMISA-N

Data: 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 2 hits for monomerid = 50157621   
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))
BDBM50157621
PNG
(CHEMBL3787558)
Show SMILES COc1ccc(\C=C\C(=O)NCCNC(=O)\C=C\c2ccc(OC)cc2OC)c(OC)c1
Show InChI InChI=1S/C24H28N2O6/c1-29-19-9-5-17(21(15-19)31-3)7-11-23(27)25-13-14-26-24(28)12-8-18-6-10-20(30-2)16-22(18)32-4/h5-12,15-16H,13-14H2,1-4H3,(H,25,27)(H,26,28)/b11-7+,12-8+
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
PubMed
n/an/an/a 1.20n/an/an/an/an/a



Wenzhou Medical University

Curated by ChEMBL


Assay Description
Binding affinity to recombinant human MD2 (17 to 160 residues) expressed in Escherichia coli BL21(DE3) cells by surface plasmon resonance analysis


J Med Chem 59: 2436-51 (2016)

More data for this
Ligand-Target Pair
Lymphocyte antigen 96


(Homo sapiens (Human))
BDBM50157621
PNG
(CHEMBL3787558)
Show SMILES COc1ccc(\C=C\C(=O)NCCNC(=O)\C=C\c2ccc(OC)cc2OC)c(OC)c1
Show InChI InChI=1S/C24H28N2O6/c1-29-19-9-5-17(21(15-19)31-3)7-11-23(27)25-13-14-26-24(28)12-8-18-6-10-20(30-2)16-22(18)32-4/h5-12,15-16H,13-14H2,1-4H3,(H,25,27)(H,26,28)/b11-7+,12-8+
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
PubMed
n/an/an/a 3.40E+4n/an/an/an/an/a



Wenzhou Medical University

Curated by ChEMBL


Assay Description
Binding affinity to recombinant human MD2 (17 to 160 residues) expressed in Escherichia coli BL21(DE3) cells by surface plasmon resonance analysis


J Med Chem 59: 2436-51 (2016)

More data for this
Ligand-Target Pair