Reaction Details Report a problem with these data
Target
GTPase KRas [G12C]
Ligand
BDBM591703
Substrate
n/a
Meas. Tech.
Biochemical Assay
IC50
55.0±n/a nM
Citation
 Koltun, ES; Cregg, J; Gill, AL; Buckl, A; Liu, Y Ras inhibitors US Patent  US11566007 Publication Date 1/31/2023 
Target
Name:
GTPase KRas [G12C]
Synonyms:
GTPase KRas (G12C) | KRAS | KRAS2 | RASK2 | RASK_HUMAN
Type:
Enzyme Catalytic Domain
Mol. Mass.:
21702.19
Organism:
Homo sapiens (Human)
Description:
P01116[G12C]
Residue:
189
Sequence:
MTEYKLVVVGACGVGKSALTIQLIQNHFVDEYDPTIEDSYRKQVVIDGETCLLDILDTAGQEEYSAMRDQYMRTGEGFLCVFAINNTKSFEDIHHYREQIKRVKDSEDVPMVLVGNKCDLPSRTVDTKQAQDLARSYGIPFIETSAKTRQRVEDAFYTLVREIRQYRLKKISKEEKTPGCVKIKKCIIM
  
Inhibitor
Name:
BDBM591703
Synonyms:
US11566007, Example A382
Type:
Small organic molecule
Emp. Form.:
C50H67N9O7S
Mol. Mass.:
938.188
SMILES:
CCn1c(c2CC(C)(C)COC(=O)[C@@H]3CCCN(N3)C(=O)[C@H](Cc3nc(cs3)-c3ccc1c2c3)NC(=O)[C@H](C(C)C)N(C)C(=O)N1CCC[C@H](C1)N(C)C(=O)C=C)-c1cccnc1[C@H](C)OC |r,wU:63.70,21.38,37.45,49.56,wD:13.18,(-7.98,-7.34,;-8.75,-6.01,;-7.98,-4.68,;-8.88,-3.43,;-7.98,-2.18,;-7.98,-.64,;-6.65,.13,;-5.88,-1.21,;-5.11,.13,;-6.5,1.95,;-5.17,2.72,;-5.17,4.26,;-6.5,5.03,;-3.83,5.03,;-3.83,6.57,;-2.5,7.34,;-1.17,6.57,;-1.17,5.03,;-2.5,4.26,;.17,4.26,;1.5,5.03,;.17,2.72,;-1.17,1.95,;-1.17,.41,;-2.53,-.45,;-2.5,-1.9,;-.63,-2.47,;.22,-.89,;-3.85,-2.66,;-3.85,-4.2,;-5.18,-4.97,;-6.51,-4.2,;-6.51,-2.66,;-5.18,-1.89,;1.5,1.95,;2.83,2.72,;2.83,4.26,;4.17,1.95,;4.17,.41,;5.5,-.36,;2.83,-.36,;5.5,2.72,;5.5,4.26,;6.84,1.95,;6.84,.41,;8.17,2.72,;8.17,4.26,;9.5,5.03,;10.84,4.26,;10.84,2.72,;9.5,1.95,;12.17,1.95,;13.5,2.72,;12.17,.41,;13.5,-.36,;10.84,-.36,;10.84,-1.9,;-10.42,-3.43,;-11.19,-4.76,;-12.73,-4.76,;-13.5,-3.43,;-12.73,-2.1,;-11.19,-2.1,;-10.42,-.76,;-8.88,-.76,;-11.19,.57,;-12.73,.57,)|
Structure:
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