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Target
GTPase KRas [1-169,G12C,C118A]/Son of sevenless homolog 1 [564-1049]
Ligand
BDBM652855
Substrate
n/a
Meas. Tech.
Coupled Nucleotide Exchange Assay
IC50
14.0±n/a nM
Citation
 LANMAN, BA; BANERJEE, A; CHU-MOYER, M; DAI, D; ESHON, J; HUANG, D; KALLER, MR; LEE, H; LOPEZ, P; MA, VV; MANONI, F; MEDINA, JM; PICKRELL, AJ; STELLWAGEN, JC; SUN, Z; TAMAYO, NA; ZHANG, W; ZHU, K HETEROCYCLIC SPIRO COMPOUNDS AND METHODS OF USE US Patent  US20240059703 Publication Date 2/22/2024
Target
Name:
GTPase KRas [1-169,G12C,C118A]/Son of sevenless homolog 1 [564-1049]
Synonyms:
KRAS/SOS1
Type:
Protein
Mol. Mass.:
n/a
Description:
n/a
Components:
This complex has 2 components.
Component 1
Name:
GTPase KRas
Synonyms:
GTPase KRas, N-terminally processed | K-Ras 2 | KRAS | KRAS2 | Ki-Ras | RASK2 | RASK_HUMAN | c-K-ras | c-Ki-ras
Type:
PROTEIN
Mol. Mass.:
21656.10
Organism:
Homo sapiens (Human)
Description:
ChEMBL_1476955
Residue:
189
Sequence:
MTEYKLVVVGAGGVGKSALTIQLIQNHFVDEYDPTIEDSYRKQVVIDGETCLLDILDTAGQEEYSAMRDQYMRTGEGFLCVFAINNTKSFEDIHHYREQIKRVKDSEDVPMVLVGNKCDLPSRTVDTKQAQDLARSYGIPFIETSAKTRQRVEDAFYTLVREIRQYRLKKISKEEKTPGCVKIKKCIIM
  
Component 2
Name:
Son of sevenless homolog 1 [564-1049]
Synonyms:
SOS1 | SOS1_HUMAN | Son of sevenless homolog 1 (SOS1)(564-1049)
Type:
Enzyme Catalytic Domain
Mol. Mass.:
56970.22
Organism:
n/a
Description:
aa 564-1049
Residue:
486
Sequence:
EEQMRLPSADVYRFAEPDSEENIIFEENMQPKAGIPIIKAGTVIKLIERLTYHMYADPNFVRTFLTTYRSFCKPQELLSLIIERFEIPEPEPTEADRIAIENGDQPLSAELKRFRKEYIQPVQLRVLNVCRHWVEHHFYDFERDAYLLQRMEEFIGTVRGKAMKKWVESITKIIQRKKIARDNGPGHNITFQSSPPTVEWHISRPGHIETFDLLTLHPIEIARQLTLLESDLYRAVQPSELVGSVWTKEDKEINSPNLLKMIRHTTNLTLWFEKCIVETENLEERVAVVSRIIEILQVFQELNNFNGVLEVVSAMNSSPVYRLDHTFEQIPSRQKKILEEAHELSEDHYKKYLAKLRSINPPCVPFFGIYLTNILKTEEGNPEVLKRHGKELINFSKRRKVAEITGEIQQYQNQPYCLRVESDIKRFFENLNPMGNSMEKEFTDYLFNKSLEIEPRNPKPLPRFPKKYSYPLKSPGVRPSNPRPGT
 
Inhibitor
Name:
BDBM652855
Synonyms:
(P)-7,7-dimethyl-4-(5- methyl-1H-indazol-4-yl)- 2-(2-(2-propenoyl)-2,6- diazaspiro[3,4]octan-6- yl)-5,6,7,8-tetrahydro-3- quinolinecarbonitrile, stereochemistry arbitrarily assigned [1st eluting atropisomer | US20240059703, Example 1-10 | US20240059703, Example 1-8
Type:
Small organic molecule
Emp. Form.:
C29H32N6O
Mol. Mass.:
480.604
SMILES:
Cc1ccc2[nH]ncc2c1-c1c2CCC(C)(C)Cc2nc(N2CCC3(CN(C3)C(=O)C=C)C2)c1C#N |(4.1,-1.43,;4.1,-2.97,;5.43,-3.74,;5.43,-5.28,;4.1,-6.05,;3.78,-7.55,;2.24,-7.71,;1.62,-6.31,;2.76,-5.28,;2.76,-3.74,;1.43,-2.97,;.09,-3.74,;.09,-5.28,;-1.24,-6.05,;-2.57,-5.28,;-4.11,-5.28,;-2.97,-6.76,;-2.57,-3.74,;-1.24,-2.97,;-1.24,-1.43,;.09,-.66,;.09,.88,;1.34,1.79,;.86,3.25,;-.68,3.25,;-.28,4.74,;-1.76,5.14,;-2.16,3.65,;-2.85,6.23,;-2.45,7.71,;-4.34,5.83,;-5.43,6.92,;-1.15,1.79,;1.43,-1.43,;2.76,-.66,;4.1,.11,)|
Structure:
Search PDB for entries with ligand similarity: