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2 similar compounds to monomer 50142036

Compile data set for download or QSAR
Wt: 348.3
BDBM50142033
Wt: 430.5
BDBM50142040

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 3 hits for monomerid = 50142033,50142040   
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
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50142033
PNG
(CHEMBL3759442)
Show SMILES CC1(C)OCc2c1nc(nc2Oc1n[nH]c2ccccc12)-c1cn[nH]c1
Show InChI InChI=1S/C18H16N6O2/c1-18(2)14-12(9-25-18)16(22-15(21-14)10-7-19-20-8-10)26-17-11-5-3-4-6-13(11)23-24-17/h3-8H,9H2,1-2H3,(H,19,20)(H,23,24)
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
PC cid
PC sid
UniChem

Similars

Article
PubMed
85n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of EGFR T790M/L858R mutant (unknown origin)


Bioorg Med Chem Lett 26: 534-9 (2016)


Article DOI: 10.1016/j.bmcl.2015.11.078
BindingDB Entry DOI: 10.7270/Q2HH6MZQ
More data for this
Ligand-Target Pair
Caspase-1


(Homo sapiens (Human))
BDBM50142040
PNG
(CHEMBL3759333)
Show SMILES CCCCCCCCCC(=O)[C@H]1[C@@H]2C3=COC(C[C@H](C)O)=CC3=CC(=O)[C@]2(C)OC1=O
Show InChI InChI=1S/C25H34O6/c1-4-5-6-7-8-9-10-11-20(27)22-23-19-15-30-18(12-16(2)26)13-17(19)14-21(28)25(23,3)31-24(22)29/h13-16,22-23,26H,4-12H2,1-3H3/t16-,22-,23-,25-/m0/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 1.50E+5n/an/an/an/an/an/a



Memorial Sloan-Kettering Cancer Center

Curated by ChEMBL


Assay Description
Inhibition of caspase-1 (unknown origin)


J Nat Prod 78: 2917-23 (2015)


Article DOI: 10.1021/acs.jnatprod.5b00519
BindingDB Entry DOI: 10.7270/Q28054GX
More data for this
Ligand-Target Pair
Stromelysin-1


(Homo sapiens (Human))
BDBM50142040
PNG
(CHEMBL3759333)
Show SMILES CCCCCCCCCC(=O)[C@H]1[C@@H]2C3=COC(C[C@H](C)O)=CC3=CC(=O)[C@]2(C)OC1=O
Show InChI InChI=1S/C25H34O6/c1-4-5-6-7-8-9-10-11-20(27)22-23-19-15-30-18(12-16(2)26)13-17(19)14-21(28)25(23,3)31-24(22)29/h13-16,22-23,26H,4-12H2,1-3H3/t16-,22-,23-,25-/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 1.30E+5n/an/an/an/an/an/a



Memorial Sloan-Kettering Cancer Center

Curated by ChEMBL


Assay Description
Inhibition of MMP-3 (unknown origin)


J Nat Prod 78: 2917-23 (2015)


Article DOI: 10.1021/acs.jnatprod.5b00519
BindingDB Entry DOI: 10.7270/Q28054GX
More data for this
Ligand-Target Pair