Reaction Details Report a problem with these data
Target
GTPase KRas [G12D]
Ligand
BDBM591979
Substrate
n/a
Meas. Tech.
Biochemical Assay
IC50
5500±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 [G12D]
Synonyms:
GTPase KRas (G12D) | KRAS | KRAS2 | RASK2 | RASK_HUMAN
Type:
Enzyme Catalytic Domain
Mol. Mass.:
21713.12
Organism:
Homo sapiens (Human)
Description:
P01116[G12D]
Residue:
189
Sequence:
MTEYKLVVVGADGVGKSALTIQLIQNHFVDEYDPTIEDSYRKQVVIDGETCLLDILDTAGQEEYSAMRDQYMRTGEGFLCVFAINNTKSFEDIHHYREQIKRVKDSEDVPMVLVGNKCDLPSRTVDTKQAQDLARSYGIPFIETSAKTRQRVEDAFYTLVREIRQYRLKKISKEEKTPGCVKIKKCIIM
  
Inhibitor
Name:
BDBM591979
Synonyms:
US11566007, Example A659
Type:
Small organic molecule
Emp. Form.:
C52H63F4N7O7
Mol. Mass.:
974.0929
SMILES:
CO[C@@H](C)c1ncccc1-c1c2CC(C)(C)COC(=O)[C@@H]3CCCN(N3)C(=O)[C@H](Cc3cc(CF)cc(c3)-c3ccc(n1CC(F)(F)F)c2c3)NC(=O)[C@H](C(C)C)N(C)C(=O)C1CCN(C1)C(=O)C=C |r,wU:28.55,2.2,53.62,wD:20.26,(-9.98,2.6,;-10.75,1.27,;-9.98,-.06,;-8.44,-.06,;-10.75,-1.4,;-12.29,-1.4,;-13.06,-2.73,;-12.29,-4.07,;-10.75,-4.07,;-9.98,-2.73,;-8.44,-2.73,;-7.53,-1.49,;-7.53,.05,;-6.2,.82,;-4.71,1.22,;-5.11,-.27,;-6.05,2.65,;-4.72,3.42,;-4.72,4.96,;-6.05,5.73,;-3.39,5.73,;-3.39,7.27,;-2.05,8.04,;-.72,7.27,;-.72,5.73,;-2.05,4.96,;.61,4.96,;1.95,5.73,;.61,3.42,;-.72,2.65,;-.72,1.11,;.61,.34,;.61,-1.2,;1.95,-1.97,;3.28,-1.2,;-.72,-1.97,;-2.07,-1.19,;-2.05,.34,;-3.4,-1.96,;-3.4,-3.5,;-4.73,-4.27,;-6.07,-3.5,;-7.53,-3.98,;-7.93,-5.47,;-6.84,-6.55,;-7.24,-8.04,;-5.35,-6.16,;-5.75,-7.64,;-6.07,-1.96,;-4.73,-1.19,;1.95,2.65,;3.28,3.42,;3.28,4.96,;4.62,2.65,;4.62,1.11,;5.95,.34,;3.28,.34,;5.95,3.42,;5.95,4.96,;7.28,2.65,;7.28,1.11,;8.62,3.42,;10.08,2.95,;10.99,4.19,;10.08,5.44,;8.62,4.96,;10.48,6.93,;9.39,8.01,;11.97,7.32,;13.06,6.24,)|
Structure:
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