Reaction Details Report a problem with these data
Target
GTPase KRas [G12S]
Ligand
BDBM591578
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 [G12S]
Synonyms:
KRAS | KRAS2 | RASK2 | RASK_HUMAN
Type:
Enzyme Catalytic Domain
Mol. Mass.:
21686.12
Organism:
Homo sapiens (Human)
Description:
n/a
Residue:
189
Sequence:
MTEYKLVVVGASGVGKSALTIQLIQNHFVDEYDPTIEDSYRKQVVIDGETCLLDILDTAGQEEYSAMRDQYMRTGEGFLCVFAINNTKSFEDIHHYREQIKRVKDSEDVPMVLVGNKCDLPSRTVDTKQAQDLARSYGIPFIETSAKTRQRVEDAFYTLVREIRQYRLKKISKEEKTPGCVKIKKCIIM
  
Inhibitor
Name:
BDBM591578
Synonyms:
US11566007, Example A256
Type:
Small organic molecule
Emp. Form.:
C50H63N7O8
Mol. Mass.:
890.0773
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)N(C)C(=O)C1CN(C1)C(=O)C=C)-c1cccnc1[C@H](C)OC |r,wU:21.40,39.47,61.68,wD:13.18,(-7.66,-7.34,;-8.43,-6.01,;-7.66,-4.68,;-8.56,-3.43,;-7.66,-2.18,;-7.66,-.64,;-6.33,.13,;-4.84,.52,;-5.24,-.96,;-6.18,1.95,;-4.85,2.72,;-4.85,4.26,;-6.18,5.03,;-3.51,5.03,;-3.51,6.57,;-2.18,7.34,;-.85,6.57,;-.85,5.03,;-2.18,4.26,;.49,4.26,;1.82,5.03,;.49,2.72,;-.85,1.95,;-.85,.41,;.49,-.36,;.49,-1.9,;1.82,-2.67,;-.85,-2.67,;-2.18,-1.9,;-2.18,-.36,;-3.53,-2.66,;-3.53,-4.2,;-4.86,-4.97,;-6.19,-4.2,;-6.19,-2.66,;-4.86,-1.89,;1.82,1.95,;3.16,2.72,;3.16,4.26,;4.49,1.95,;4.49,.41,;5.82,-.36,;3.16,-.36,;5.82,2.72,;5.82,4.26,;7.16,1.95,;6.39,.62,;8.7,1.95,;9.79,.87,;10.87,1.95,;9.79,3.04,;12.41,1.95,;13.18,3.29,;13.18,.62,;12.41,-.71,;-10.1,-3.43,;-10.87,-4.76,;-12.41,-4.76,;-13.18,-3.43,;-12.41,-2.1,;-10.87,-2.1,;-10.1,-.76,;-8.56,-.76,;-10.87,.57,;-11.64,1.9,)|
Structure:
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