Reaction Details  Report a problem with these data
Target
GTPase KRas [G13C]
Ligand
BDBM591621
Substrate
n/a
Meas. Tech.
Biochemical Assay
IC50
<10.00±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:
BDBM591621
Synonyms:
US11566007, Example A299
Type:
Small organic molecule
Emp. Form.:
C52H67N7O9S
Mol. Mass.:
966.195
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(CCN(CC2)S(=O)(=O)C=C)C1=O)-c1cccnc1[C@H](C)OC |r,wU:21.40,39.47,65.73,wD:13.18,(-7.86,-7.34,;-8.63,-6.01,;-7.86,-4.68,;-8.76,-3.43,;-7.86,-2.18,;-7.86,-.64,;-6.52,.13,;-5.04,.52,;-5.44,-.96,;-6.38,1.95,;-5.05,2.72,;-5.05,4.26,;-6.38,5.03,;-3.71,5.03,;-3.71,6.57,;-2.38,7.34,;-1.05,6.57,;-1.05,5.03,;-2.38,4.26,;.29,4.26,;1.62,5.03,;.29,2.72,;-1.05,1.95,;-1.05,.41,;.29,-.36,;.29,-1.9,;1.62,-2.67,;-1.05,-2.67,;-2.38,-1.94,;-2.38,-.36,;-3.73,-2.66,;-3.73,-4.2,;-5.06,-4.97,;-6.39,-4.2,;-6.39,-2.66,;-5.06,-1.89,;1.62,1.95,;2.96,2.72,;2.96,4.26,;4.29,1.95,;4.29,.41,;5.62,-.36,;2.96,-.36,;5.62,2.72,;5.62,4.26,;7.09,4.74,;7.99,3.49,;8.76,2.16,;10.3,2.16,;11.07,3.49,;10.3,4.83,;8.76,4.83,;12.61,3.49,;13.38,4.83,;11.84,4.83,;13.38,2.16,;12.61,.83,;7.09,2.25,;7.86,.91,;-10.3,-3.43,;-11.07,-4.76,;-12.61,-4.76,;-13.38,-3.43,;-12.61,-2.1,;-11.07,-2.1,;-10.3,-.76,;-8.76,-.76,;-11.07,.57,;-12.61,.57,)|
Structure:
Search PDB for entries with ligand similarity: