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Compile Data Set for Download or QSAR

Found 5 hits Enz. Inhib. hit(s) with Target = 'GTPase KRas' and Ligand = 'BDBM50436053'   
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))
BDBM50436053
PNG
(CHEMBL2396992)
Show SMILES Cc1[nH]c2cc(Cl)cc(Cl)c2c1CCN
Show InChI InChI=1S/C11H12Cl2N2/c1-6-8(2-3-14)11-9(13)4-7(12)5-10(11)15-6/h4-5,15H,2-3,14H2,1H3
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PC cid
PC sid
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n/an/a 1.55E+5n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of KRas (unknown origin) by nucleotide release assay


Bioorg Med Chem Lett 25: 2461-8 (2015)


Article DOI: 10.1016/j.bmcl.2015.04.089
BindingDB Entry DOI: 10.7270/Q2SF2XVC
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
GTPase KRas


(Homo sapiens (Human))
BDBM50436053
PNG
(CHEMBL2396992)
Show SMILES Cc1[nH]c2cc(Cl)cc(Cl)c2c1CCN
Show InChI InChI=1S/C11H12Cl2N2/c1-6-8(2-3-14)11-9(13)4-7(12)5-10(11)15-6/h4-5,15H,2-3,14H2,1H3
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n/an/a 1.55E+5n/an/an/an/an/an/a



The University of Arizona

Curated by ChEMBL


Assay Description
Inhibition of full-length human KRas4B (amino acids 1 to 188)-SOS interaction assessed as inhibition of SOS-mediated nucleotide release activity


J Med Chem 56: 5219-30 (2014)


Article DOI: 10.1021/jm3017706
BindingDB Entry DOI: 10.7270/Q2GB25F2
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
GTPase KRas


(Homo sapiens (Human))
BDBM50436053
PNG
(CHEMBL2396992)
Show SMILES Cc1[nH]c2cc(Cl)cc(Cl)c2c1CCN
Show InChI InChI=1S/C11H12Cl2N2/c1-6-8(2-3-14)11-9(13)4-7(12)5-10(11)15-6/h4-5,15H,2-3,14H2,1H3
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n/an/a 3.42E+5n/an/an/an/an/an/a



The University of Arizona

Curated by ChEMBL


Assay Description
Inhibition of full-length human KRas4B (amino acids 1 to 188)-SOS interaction assessed as inhibition of nucleotide exchange activity


J Med Chem 56: 5219-30 (2014)


Article DOI: 10.1021/jm3017706
BindingDB Entry DOI: 10.7270/Q2GB25F2
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
GTPase KRas


(Homo sapiens (Human))
BDBM50436053
PNG
(CHEMBL2396992)
Show SMILES Cc1[nH]c2cc(Cl)cc(Cl)c2c1CCN
Show InChI InChI=1S/C11H12Cl2N2/c1-6-8(2-3-14)11-9(13)4-7(12)5-10(11)15-6/h4-5,15H,2-3,14H2,1H3
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n/an/an/an/a 1.58E+4n/an/an/an/a


TBA

Assay Description
Inhibition of KRas activation in HEK 293T-REx Flp-In cells harboring Venus-RBD-CRD/mCherry-CAAX assessed as reduction in Venus-RBD-CRD recruitment to...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01312
BindingDB Entry DOI: 10.7270/Q2T1578S
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
GTPase KRas


(Homo sapiens (Human))
BDBM50436053
PNG
(CHEMBL2396992)
Show SMILES Cc1[nH]c2cc(Cl)cc(Cl)c2c1CCN
Show InChI InChI=1S/C11H12Cl2N2/c1-6-8(2-3-14)11-9(13)4-7(12)5-10(11)15-6/h4-5,15H,2-3,14H2,1H3
PDB
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CHEMBL
MMDB
PC cid
PC sid
PDB
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PDB
Article
PubMed
n/an/an/a 1.10E+6n/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.ejmech.2020.113006
BindingDB Entry DOI: 10.7270/Q2G44VBP
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)