Reaction Details Report a problem with these data
Target
GTPase KRas [G13D]
Ligand
BDBM591937
Substrate
n/a
Meas. Tech.
Biochemical Assay
IC50
>10000±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 [G13D]
Synonyms:
KRAS | KRAS2 | RASK2 | RASK_HUMAN
Type:
Enzyme Catalytic Domain
Mol. Mass.:
21713.12
Organism:
Homo sapiens (Human)
Description:
n/a
Residue:
189
Sequence:
MTEYKLVVVGAGDVGKSALTIQLIQNHFVDEYDPTIEDSYRKQVVIDGETCLLDILDTAGQEEYSAMRDQYMRTGEGFLCVFAINNTKSFEDIHHYREQIKRVKDSEDVPMVLVGNKCDLPSRTVDTKQAQDLARSYGIPFIETSAKTRQRVEDAFYTLVREIRQYRLKKISKEEKTPGCVKIKKCIIM
  
Inhibitor
Name:
BDBM591937
Synonyms:
US11566007, Example A617
Type:
Small organic molecule
Emp. Form.:
C56H79N9O7
Mol. Mass.:
990.2826
SMILES:
CCn1c(c2CC(C)(C)COC(=O)[C@@H]3CCCN(N3)C(=O)[C@H](C[C@@H]3CCCN(C3)c3ccc1c2c3)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H]1CCN(C1)C(=O)C#CC(C)(C)N1CCC1)-c1cccnc1C(C)OC |r,wU:21.39,38.46,wD:13.18,23.29,46.50,(-8.65,-9.13,;-9.74,-8.04,;-9.34,-6.56,;-10.25,-5.31,;-9.34,-4.07,;-9.34,-2.53,;-8.01,-1.76,;-6.52,-1.36,;-7.24,-3.09,;-7.86,.07,;-6.53,.84,;-6.53,2.38,;-7.86,3.15,;-5.2,3.15,;-5.2,4.69,;-3.86,5.46,;-2.53,4.69,;-2.53,3.15,;-3.86,2.38,;-1.19,2.38,;.14,3.15,;-1.19,.84,;-2.53,.07,;-2.53,-1.47,;-1.19,-2.24,;-1.19,-3.78,;-2.53,-4.55,;-3.88,-3.77,;-3.86,-2.24,;-5.21,-4.54,;-5.21,-6.08,;-6.54,-6.85,;-7.88,-6.08,;-7.88,-4.54,;-6.54,-3.77,;.14,.07,;1.47,.84,;1.47,2.38,;2.81,.07,;2.81,-1.47,;1.47,-2.24,;4.14,-2.24,;4.14,.84,;4.14,2.38,;5.47,.07,;5.47,-1.47,;6.81,.84,;8.27,.37,;9.18,1.61,;8.27,2.86,;6.81,2.38,;8.67,4.35,;7.58,5.44,;10.16,4.75,;11.65,5.14,;13.13,5.54,;14.22,4.45,;14.62,5.94,;13.53,7.03,;14.87,7.8,;14.1,9.13,;12.76,8.36,;-11.79,-5.31,;-12.56,-6.64,;-14.1,-6.64,;-14.87,-5.31,;-14.1,-3.98,;-12.56,-3.98,;-11.79,-2.64,;-10.25,-2.64,;-12.56,-1.31,;-11.57,-.13,)|
Structure:
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