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Compile Data Set for Download or QSAR

Found 3 hits Enz. Inhib. hit(s) with Target = 'GTPase KRas [G12D,Q61H]' and Ligand = 'BDBM485666'   
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 [G12D,Q61H]


(Homo sapiens (Human))
BDBM485666
PNG
(US10940139, Example 02769 | US11000515, Compound T...)
Show SMILES Oc1nc(nc2c(csc12)C(=O)N1CCOC(C1)c1ccccc1Cl)-c1ccccn1
Show InChI InChI=1S/C22H17ClN4O3S/c23-15-6-2-1-5-13(15)17-11-27(9-10-30-17)22(29)14-12-31-19-18(14)25-20(26-21(19)28)16-7-3-4-8-24-16/h1-8,12,17H,9-11H2,(H,25,26,28)
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 7.50E+3n/an/an/an/an/an/a



Shy Therapeutics LLC

US Patent


Assay Description
Buffer-I: 50 mM Tris, pH 7.5 150 mM NaCl (optional) 1 mM MgCl2 1 mM DTT. KRas G12D mutant protein was expressed as...


US Patent US11000515 (2021)


BindingDB Entry DOI: 10.7270/Q2V98C6R
More data for this
Ligand-Target Pair
GTPase KRas [G12D,Q61H]


(Homo sapiens (Human))
BDBM485666
PNG
(US10940139, Example 02769 | US11000515, Compound T...)
Show SMILES Oc1nc(nc2c(csc12)C(=O)N1CCOC(C1)c1ccccc1Cl)-c1ccccn1
Show InChI InChI=1S/C22H17ClN4O3S/c23-15-6-2-1-5-13(15)17-11-27(9-10-30-17)22(29)14-12-31-19-18(14)25-20(26-21(19)28)16-7-3-4-8-24-16/h1-8,12,17H,9-11H2,(H,25,26,28)
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 7.50E+3n/an/an/an/an/an/a


TBA

Assay Description
The following method was developed as specific assay for KRas G12D mutant protein.Buffer-I:50 mM Tris, pH 7.5150 mM NaCl (optional)1 mM MgCl21 mM DTT...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2FB56SS
More data for this
Ligand-Target Pair
GTPase KRas [G12D,Q61H]


(Homo sapiens (Human))
BDBM485666
PNG
(US10940139, Example 02769 | US11000515, Compound T...)
Show SMILES Oc1nc(nc2c(csc12)C(=O)N1CCOC(C1)c1ccccc1Cl)-c1ccccn1
Show InChI InChI=1S/C22H17ClN4O3S/c23-15-6-2-1-5-13(15)17-11-27(9-10-30-17)22(29)14-12-31-19-18(14)25-20(26-21(19)28)16-7-3-4-8-24-16/h1-8,12,17H,9-11H2,(H,25,26,28)
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 7.50E+3n/an/an/an/an/an/a


TBA

Assay Description
The following method was developed as specific assay for KRas G12D mutant protein.Buffer-I: 50 mM Tris, pH 7.5 150 mM NaCl (optional) ...


Citation and Details

BindingDB Entry DOI: 10.7270/Q20G3PBB
More data for this
Ligand-Target Pair