Reaction Details Report a problem with these data
Target
GTPase KRas [1-169,G12C,C118A]
Ligand
BDBM544266
Substrate
n/a
Meas. Tech.
Coupled Nucleotide Exchange Assay
IC50
38.0±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:
Homo sapiens (Human)
Description:
P01116[1-169,G12C,C118A]
Residue:
169
Sequence:
MTEYKLVVVGACGVGKSALTIQLIQNHFVDEYDPTIEDSYRKQVVIDGETCLLDILDTAGQEEYSAMRDQYMRTGEGFLCVFAINNTKSFEDIHHYREQIKRVKDSEDVPMVLVGNKADLPSRTVDTKQAQDLARSYGIPFIETSAKTRQRVEDAFYTLVREIRQYRLK
  
Inhibitor
Name:
BDBM544266
Synonyms:
6-Chloro-1-(2,4- diisopropyl-3- pyridyl)-4- [(2S,5R)-2,5- dimethyl-4-prop- 2-enoyl-piperazin- 1-yl]-7-(2-fluoro- 6-hydroxy- phenyl)pyrido[2,3- d]pyrimidin-2-one | US11285156, Ex.# 125-4
Type:
Small organic molecule
Emp. Form.:
C33H36ClFN6O3
Mol. Mass.:
619.129
SMILES:
CC(C)c1ccnc(C(C)C)c1-n1c2nc(c(Cl)cc2c(nc1=O)N1C[C@@H](C)N(C[C@@H]1C)C(=O)C=C)-c1c(O)cccc1F |r,wU:30.34,wD:26.29,(4.5,-2.89,;2.96,-2.89,;2.19,-1.56,;2.19,-4.23,;2.96,-5.56,;2.19,-6.89,;.65,-6.89,;-.12,-5.56,;-1.66,-5.56,;-2.43,-4.23,;-2.43,-6.89,;.65,-4.23,;-.38,-2.44,;.38,-1.11,;1.93,-1.11,;2.69,.23,;1.93,1.56,;2.69,2.89,;.38,1.56,;-.38,.23,;-1.93,.23,;-2.69,-1.11,;-1.93,-2.44,;-2.69,-3.78,;-2.69,1.56,;-1.93,2.89,;-2.69,4.23,;-1.93,5.56,;-4.23,4.23,;-5,2.89,;-4.23,1.56,;-5,.23,;-5,5.56,;-4.23,6.89,;-6.54,5.56,;-7.31,6.89,;4.23,.23,;5,-1.11,;4.23,-2.44,;6.54,-1.11,;7.31,.23,;6.54,1.56,;5,1.56,;4.23,2.89,)|
Structure:
Search PDB for entries with ligand similarity: