Reaction Details Report a problem with these data
Target
GTPase KRas [1-169,G12D]/Son of sevenless homolog 1 [564-1049]
Ligand
BDBM472565
Substrate
n/a
Meas. Tech.
TBDAlphaScreen Binding Assay
IC50
12.0±n/a nM
Citation
 Ramharter, J; Kofink, C; Stadtmueller, H; Wunberg, T Benzylamino substituted pyridopyrimidinones and derivatives as SOS1 inhibitors US Patent  US10829487 Publication Date 11/10/2020 
Target
Name:
GTPase KRas [1-169,G12D]/Son of sevenless homolog 1 [564-1049]
Synonyms:
SOS1 and KRAS G12D
Type:
Protein
Mol. Mass.:
n/a
Description:
n/a
Components:
This complex has 2 components.
Component 1
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
 
Component 2
Name:
GTPase KRas [1-169,G12D]
Synonyms:
GTPase KRas (KRAS)(1-169)(G12D) | GTPase KRas [1-169] | KRAS | KRAS2 | RASK2 | RASK_HUMAN
Type:
Enzyme Catalytic Domain
Mol. Mass.:
19450.24
Organism:
n/a
Description:
aa 1-169
Residue:
169
Sequence:
MTEYKLVVVGADGVGKSALTIQLIQNHFVDEYDPTIEDSYRKQVVIDGETCLLDILDTAGQEEYSAMRDQYMRTGEGFLCVFAINNTKSFEDIHHYREQIKRVKDSEDVPMVLVGNKCDLPSRTVDTKQAQDLARSYGIPFIETSAKTRQRVEDAFYTLVREIRQYRLK
 
Inhibitor
Name:
BDBM472565
Synonyms:
US10829487, Example I-44
Type:
Small organic molecule
Emp. Form.:
C22H23F3N4O2
Mol. Mass.:
432.4388
SMILES:
C[C@@H](Nc1nc(C)nc2cc(=O)n(cc12)[C@@H]1C[C@H](O)C1)c1cccc(c1C)C(F)(F)F |r,wU:15.16,17.19,wD:1.0,(-4.28,-1.15,;-2.94,-.38,;-1.61,-1.15,;-1.61,-2.69,;-2.94,-3.47,;-2.94,-5,;-4.28,-5.78,;-1.61,-5.78,;-.28,-5,;1.06,-5.78,;2.39,-5,;3.72,-5.78,;2.39,-3.47,;1.06,-2.69,;-.28,-3.47,;3.72,-2.69,;5.21,-3.09,;5.61,-1.61,;6.94,-.84,;4.12,-1.21,;-2.94,1.15,;-1.61,1.93,;-1.61,3.47,;-2.94,4.23,;-4.28,3.47,;-4.28,1.93,;-5.61,1.16,;-5.61,4.23,;-5.61,5.78,;-6.94,3.47,;-6.94,5,)|
Structure:
Search PDB for entries with ligand similarity: