Reaction Details Report a problem with these data
Target
GTPase KRas [G13C]
Ligand
BDBM591949
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:
BDBM591949
Synonyms:
US11566007, Example A629
Type:
Small organic molecule
Emp. Form.:
C51H71N9O6S
Mol. Mass.:
938.231
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)CN1CCC(CN(C)C(=O)C=C)CC1)-c1cccnc1[C@H](C)OC |r,wU:21.38,63.70,37.45,wD:13.18,(-9.29,-7.3,;-10.38,-6.21,;-9.98,-4.72,;-10.88,-3.48,;-9.98,-2.23,;-9.98,-.69,;-8.65,.08,;-7.16,.48,;-7.88,-1.25,;-8.5,1.91,;-7.17,2.68,;-7.17,4.22,;-8.5,4.99,;-5.83,4.99,;-5.83,6.53,;-4.5,7.3,;-3.17,6.53,;-3.17,4.99,;-4.5,4.22,;-1.83,4.22,;-.5,4.99,;-1.83,2.68,;-3.17,1.91,;-3.17,.37,;-4.5,-.4,;-4.51,-1.94,;-3.17,-2.71,;-1.83,-.4,;-5.85,-2.71,;-5.85,-4.25,;-7.18,-5.02,;-8.51,-4.25,;-8.51,-2.71,;-7.18,-1.94,;-.5,1.91,;.83,2.68,;.83,4.22,;2.17,1.91,;2.17,.37,;3.5,-.4,;.83,-.4,;3.5,2.68,;3.5,4.22,;4.84,1.91,;6.17,2.68,;7.5,1.91,;8.84,2.68,;8.84,4.22,;10.17,4.99,;11.5,4.22,;11.5,2.68,;12.84,4.99,;12.84,6.53,;14.17,4.22,;15.5,4.99,;7.5,4.99,;6.17,4.22,;-12.42,-3.48,;-13.19,-4.81,;-14.73,-4.81,;-15.5,-3.48,;-14.73,-2.14,;-13.19,-2.14,;-12.42,-.81,;-10.88,-.81,;-13.19,.52,;-12.42,1.86,)|
Structure:
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