Reaction Details Report a problem with these data
Target
GTPase KRas [G13C]
Ligand
BDBM592039
Substrate
n/a
Meas. Tech.
Biochemical Assay
IC50
55.0±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 [G13C]
Synonyms:
KRAS | KRAS2 | RASK2 | RASK_HUMAN
Type:
Enzyme Catalytic Domain
Mol. Mass.:
21702.19
Organism:
Homo sapiens (Human)
Description:
n/a
Residue:
189
Sequence:
MTEYKLVVVGAGCVGKSALTIQLIQNHFVDEYDPTIEDSYRKQVVIDGETCLLDILDTAGQEEYSAMRDQYMRTGEGFLCVFAINNTKSFEDIHHYREQIKRVKDSEDVPMVLVGNKCDLPSRTVDTKQAQDLARSYGIPFIETSAKTRQRVEDAFYTLVREIRQYRLKKISKEEKTPGCVKIKKCIIM
  
Inhibitor
Name:
BDBM592039
Synonyms:
US11566007, Example A719
Type:
Small organic molecule
Emp. Form.:
C51H67N9O7S
Mol. Mass.:
950.199
SMILES:
CCn1c(c2CC(C)(C)COC(=O)[C@@H]3CCCN(N3)C(=O)[C@H](Cc3nc(cs3)-c3ccc1c2c3)NC(=O)[C@H](C(C)C)N(C)C(=O)N1CC[C@]2(CCN(C2)C(=O)C=C)C1)-c1cccnc1[C@H](C)OC |r,wU:21.38,64.72,37.45,48.52,wD:13.18,(-8.45,-7.3,;-9.54,-6.21,;-9.14,-4.72,;-10.04,-3.48,;-9.14,-2.23,;-9.14,-.69,;-7.8,.08,;-6.26,.08,;-7.03,-1.25,;-7.66,1.91,;-6.33,2.68,;-6.33,4.22,;-7.66,4.99,;-4.99,4.99,;-4.99,6.53,;-3.66,7.3,;-2.32,6.53,;-2.32,4.99,;-3.66,4.22,;-.99,4.22,;.34,4.99,;-.99,2.68,;-2.32,1.91,;-2.32,.37,;-3.66,-.4,;-3.67,-1.94,;-2.32,-2.71,;-.99,-.4,;-5.01,-2.71,;-5.01,-4.25,;-6.34,-5.02,;-7.67,-4.25,;-7.67,-2.71,;-6.34,-1.94,;.34,1.91,;1.68,2.68,;1.68,4.22,;3.01,1.91,;3.01,.37,;1.68,-.4,;4.34,-.4,;4.34,2.68,;4.34,4.22,;5.68,1.91,;5.68,.37,;7.01,2.68,;7.49,1.21,;9.03,1.21,;9.5,2.68,;9.98,4.14,;11.52,4.14,;12,2.68,;10.75,1.77,;13.33,1.91,;14.66,2.68,;13.33,.37,;12,-.4,;8.26,3.58,;-11.58,-3.48,;-12.35,-4.81,;-13.89,-4.81,;-14.66,-3.48,;-13.89,-2.14,;-12.35,-2.14,;-11.58,-.81,;-10.04,-.81,;-12.35,.52,;-13.89,.52,)|
Structure:
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