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Target
GTPase KRas [1-169,G12D]/Son of sevenless homolog 1 [564-1049]
Ligand
BDBM472569
Substrate
n/a
Meas. Tech.
TBDAlphaScreen Binding Assay
IC50
27.0±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:
BDBM472569
Synonyms:
US10829487, Example I-48
Type:
Small organic molecule
Emp. Form.:
C23H22F6N4O2
Mol. Mass.:
500.4368
SMILES:
C[C@@H](Nc1nc(C)nc2cc(=O)n(cc12)[C@H]1C[C@](O)(C1)C(F)(F)F)c1cccc(c1C)C(F)(F)F |r,wU:15.16,17.22,wD:1.0,17.19,(-5.1,-1.15,;-3.76,-.38,;-2.43,-1.15,;-2.43,-2.69,;-3.76,-3.47,;-3.76,-5,;-5.1,-5.78,;-2.43,-5.78,;-1.1,-5,;.24,-5.78,;1.57,-5,;2.9,-5.78,;1.57,-3.47,;.24,-2.69,;-1.1,-3.47,;2.9,-2.69,;3.3,-1.21,;4.79,-1.61,;5.19,-.12,;4.39,-3.09,;6.28,-2,;7.37,-.92,;6.68,-3.49,;7.77,-2.4,;-3.76,1.15,;-2.43,1.93,;-2.43,3.47,;-3.76,4.23,;-5.1,3.47,;-5.1,1.93,;-6.43,1.16,;-6.43,4.23,;-6.43,5.78,;-7.77,3.47,;-7.77,5,)|
Structure:
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