Reaction Details Report a problem with these data
Target
GTPase KRas [G12D]
Ligand
BDBM591702
Substrate
n/a
Meas. Tech.
Biochemical Assay
IC50
5500±n/a nM
Citation
 Koltun, ES; Cregg, J; Gill, AL; Buckl, A; Liu, Y Ras inhibitors US Patent  US11566007 Publication Date 1/31/2023 
Target
Name:
GTPase KRas [G12D]
Synonyms:
GTPase KRas (G12D) | KRAS | KRAS2 | RASK2 | RASK_HUMAN
Type:
Enzyme Catalytic Domain
Mol. Mass.:
21713.12
Organism:
Homo sapiens (Human)
Description:
P01116[G12D]
Residue:
189
Sequence:
MTEYKLVVVGADGVGKSALTIQLIQNHFVDEYDPTIEDSYRKQVVIDGETCLLDILDTAGQEEYSAMRDQYMRTGEGFLCVFAINNTKSFEDIHHYREQIKRVKDSEDVPMVLVGNKCDLPSRTVDTKQAQDLARSYGIPFIETSAKTRQRVEDAFYTLVREIRQYRLKKISKEEKTPGCVKIKKCIIM
  
Inhibitor
Name:
BDBM591702
Synonyms:
US11566007, Example A381
Type:
Small organic molecule
Emp. Form.:
C50H64N8O7S
Mol. Mass.:
921.158
SMILES:
CCn1c(c2CC(C)(C)COC(=O)[C@@H]3CCCN(N3)C(=O)[C@H](Cc3nc(cs3)-c3ccc1c2c3)NC(=O)CCO[C@H]1CCN(C1)C(=O)C#CC(C)(C)N1CCC1)-c1cccnc1[C@H](C)OC |r,wU:62.70,21.38,wD:13.18,40.44,(-9.79,-8.13,;-10.56,-6.79,;-9.79,-5.46,;-10.69,-4.21,;-9.79,-2.97,;-9.79,-1.43,;-8.46,-.66,;-7.12,-1.43,;-7.12,.11,;-8.31,1.17,;-6.98,1.94,;-6.98,3.48,;-8.31,4.25,;-5.64,4.25,;-5.64,5.79,;-4.31,6.56,;-2.98,5.79,;-2.98,4.25,;-4.31,3.48,;-1.64,3.48,;-.31,4.25,;-1.64,1.94,;-2.98,1.17,;-2.98,-.37,;-4.34,-1.23,;-4.31,-2.68,;-2.44,-3.25,;-1.59,-1.67,;-5.66,-3.44,;-5.66,-4.98,;-6.99,-5.75,;-8.32,-4.98,;-8.32,-3.44,;-6.99,-2.67,;-.31,1.17,;1.02,1.94,;1.02,3.48,;2.36,1.17,;3.69,1.94,;5.03,1.17,;6.36,1.94,;7.82,1.46,;8.73,2.71,;7.82,3.96,;6.36,3.48,;8.22,5.44,;7.13,6.53,;9.71,5.84,;11.2,6.24,;12.69,6.64,;12.29,8.13,;13.77,7.73,;13.77,5.55,;13.77,4.01,;15.31,4.01,;15.31,5.55,;-12.23,-4.21,;-13,-5.55,;-14.54,-5.55,;-15.31,-4.21,;-14.54,-2.88,;-13,-2.88,;-12.23,-1.55,;-10.69,-1.55,;-13,-.21,;-12.23,1.12,)|
Structure:
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