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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'GTPase KRas' and Ligand = 'BDBM50517177'   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
GTPase KRas


(Homo sapiens (Human))
BDBM50517177
PNG
(CHEMBL4522790 | US11053226, Example 155)
Show SMILES CN(Cc1ccccc1)C(=O)c1cn(CC(=O)NC2CN(C2)C(=O)C=C)c2ccc(Br)cc12
Show InChI InChI=1S/C25H25BrN4O3/c1-3-24(32)30-13-19(14-30)27-23(31)16-29-15-21(20-11-18(26)9-10-22(20)29)25(33)28(2)12-17-7-5-4-6-8-17/h3-11,15,19H,1,12-14,16H2,2H3,(H,27,31)
PDB
MMDB

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PC cid
PC sid
UniChem
Article
PubMed
n/an/a 6.63E+3n/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of GDP bound N terminal His-tagged KRAS G12C/C118A mutant (unknown origin) (1 to 169 residues) assessed as reduction in SOS-mediated guani...


ACS Med Chem Lett 10: 1302-1308 (2019)


Article DOI: 10.1021/acsmedchemlett.9b00258
BindingDB Entry DOI: 10.7270/Q2CN778Q
More data for this
Ligand-Target Pair
GTPase KRas


(Homo sapiens (Human))
BDBM50517177
PNG
(CHEMBL4522790 | US11053226, Example 155)
Show SMILES CN(Cc1ccccc1)C(=O)c1cn(CC(=O)NC2CN(C2)C(=O)C=C)c2ccc(Br)cc12
Show InChI InChI=1S/C25H25BrN4O3/c1-3-24(32)30-13-19(14-30)27-23(31)16-29-15-21(20-11-18(26)9-10-22(20)29)25(33)28(2)12-17-7-5-4-6-8-17/h3-11,15,19H,1,12-14,16H2,2H3,(H,27,31)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 5.27E+4n/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of KRAS G12C mutant in human MIAPaCa2 cells assessed as reduction in EGF-induced ERK1/2 phosphorylation incubated for 4 hrs followed by EG...


ACS Med Chem Lett 10: 1302-1308 (2019)


Article DOI: 10.1021/acsmedchemlett.9b00258
BindingDB Entry DOI: 10.7270/Q2CN778Q
More data for this
Ligand-Target Pair