Reaction Details Report a problem with these data
Target
GTPase KRas [1-169,G12C,C118A]
Ligand
BDBM544171
Substrate
n/a
Meas. Tech.
Coupled Nucleotide Exchange Assay
IC50
31.0±n/a nM
Citation
 Allen, JG; Lanman, BA; Chen, J; Reed, AB; Cee, VJ; Liu, L; Lopez, P; Wurz, RP; Nguyen, TT; Booker, S; Allen, JR; Chu-Moyer, M; Amegadzie, A; Chen, N; Goodman, C; Low, JD; Ma, VV; Minatti, AE; Nishimura, N; Pickrell, AJ; Wang, H; Shin, Y; Siegmund, AC; Yang, KC; Tamayo, NA; Walton, M; Xue, Q Substituted piperazines as KRAS G12C inhibitors US Patent  US11285156 Publication Date 3/29/2022 
Target
Name:
GTPase KRas [1-169,G12C,C118A]
Synonyms:
GTPase KRas | KRAS | KRAS2 | RASK2 | RASK_HUMAN
Type:
PROTEIN
Mol. Mass.:
19407.24
Organism:
Human
Description:
P01116[1-169,G12C,C118A]
Residue:
169
Sequence:
MTEYKLVVVGACGVGKSALTIQLIQNHFVDEYDPTIEDSYRKQVVIDGETCLLDILDTAGQEEYSAMRDQYMRTGEGFLCVFAINNTKSFEDIHHYREQIKRVKDSEDVPMVLVGNKADLPSRTVDTKQAQDLARSYGIPFIETSAKTRQRVEDAFYTLVREIRQYRLK
  
Inhibitor
Name:
BDBM544171
Synonyms:
6-Chloro-1-(4-chloro- 6-isopropyl-pyrimidin- 5-yl)-4-[(2S,5R)-2,5- dimethyl-4-prop-2- enoyl-piperazin-1-yl]- 7-(2- fluorophenyl)pyrido [2,3-d]pyrimidin-2-one | US11285156, Ex.# 102-5-1 | US11285156, Ex.# 102-5-2
Type:
Small organic molecule
Emp. Form.:
C29H28Cl2FN7O2
Mol. Mass.:
596.483
SMILES:
CC(C)c1ncnc(Cl)c1-n1c2nc(c(Cl)cc2c(nc1=O)N1C[C@@H](C)N(C[C@@H]1C)C(=O)C=C)-c1ccccc1F |r,wU:28.32,wD:24.27,(-2.73,-7.65,;-1.96,-6.32,;-2.73,-4.98,;-.42,-6.32,;.35,-7.65,;1.89,-7.65,;2.66,-6.32,;1.89,-4.98,;2.66,-3.65,;.35,-4.98,;-.77,-3.02,;,-1.69,;1.54,-1.69,;2.31,-.35,;1.54,.98,;2.31,2.32,;,.98,;-.77,-.35,;-2.31,-.35,;-3.08,-1.69,;-2.31,-3.02,;-3.08,-4.35,;-3.08,.98,;-2.31,2.32,;-3.08,3.65,;-2.31,4.98,;-4.62,3.65,;-5.39,2.32,;-4.62,.98,;-5.39,-.35,;-5.39,4.98,;-6.93,4.98,;-4.62,6.32,;-5.39,7.65,;3.85,-.35,;4.62,-1.69,;6.16,-1.69,;6.93,-.35,;6.16,.98,;4.62,.98,;3.85,2.32,)|
Structure:
Search PDB for entries with ligand similarity: