Reaction Details Report a problem with these data
Target
GTPase KRas [G13D]
Ligand
BDBM591619
Substrate
n/a
Meas. Tech.
Biochemical Assay
IC50
550±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:
BDBM591619
Synonyms:
US11566007, Example A297
Type:
Small organic molecule
Emp. Form.:
C50H63N7O9S
Mol. Mass.:
938.142
SMILES:
CCn1c(c2CC(C)(C)COC(=O)[C@@H]3CCCN(N3)C(=O)[C@H](Cc3cc(O)cc(c3)-c3ccc1c2c3)NC(=O)[C@H](C(C)C)N1CCC2(CN(C2)S(=O)(=O)C=C)C1=O)-c1cccnc1[C@H](C)OC |r,wU:21.40,39.47,63.71,wD:13.18,(-7.77,-7.34,;-8.54,-6.01,;-7.77,-4.68,;-8.67,-3.43,;-7.77,-2.18,;-7.77,-.64,;-6.43,.13,;-4.94,.52,;-5.34,-.96,;-6.29,1.95,;-4.95,2.72,;-4.95,4.26,;-6.29,5.03,;-3.62,5.03,;-3.62,6.57,;-2.29,7.34,;-.95,6.57,;-.95,5.03,;-2.29,4.26,;.38,4.26,;1.71,5.03,;.38,2.72,;-.95,1.95,;-.95,.41,;.38,-.36,;.38,-1.9,;1.71,-2.67,;-.95,-2.67,;-2.29,-1.94,;-2.29,-.36,;-3.63,-2.66,;-3.63,-4.2,;-4.97,-4.97,;-6.3,-4.2,;-6.3,-2.66,;-4.97,-1.89,;1.71,1.95,;3.05,2.72,;3.05,4.26,;4.38,1.95,;4.38,.41,;5.72,-.36,;3.05,-.36,;5.72,2.72,;5.72,4.26,;7.18,4.74,;8.09,3.49,;9.17,2.41,;10.26,3.49,;9.17,4.58,;11.8,3.49,;12.57,4.83,;13.29,3.1,;11.8,1.95,;13.14,1.18,;7.18,2.25,;7.95,.91,;-10.21,-3.43,;-10.98,-4.76,;-12.52,-4.76,;-13.29,-3.43,;-12.52,-2.1,;-10.98,-2.1,;-10.21,-.76,;-8.67,-.76,;-10.98,.57,;-12.52,.57,)|
Structure:
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