Reaction Details Report a problem with these data
Target
GTPase KRas [G12D]
Ligand
BDBM591671
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:
BDBM591671
Synonyms:
US11566007, Example A350
Type:
Small organic molecule
Emp. Form.:
C51H71N9O7S
Mol. Mass.:
954.231
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)CN(C)C1CN(C1)C(=O)\C=C\C(C)(C)O)-c1cccnc1[C@H](C)OC |r,wU:21.38,37.45,64.71,wD:13.18,(-8.92,-7.34,;-9.69,-6.01,;-8.92,-4.68,;-9.83,-3.43,;-8.92,-2.18,;-8.92,-.64,;-7.59,.13,;-6.1,.52,;-6.5,-.96,;-7.44,1.95,;-6.11,2.72,;-6.11,4.26,;-7.44,5.03,;-4.78,5.03,;-4.78,6.57,;-3.44,7.34,;-2.11,6.57,;-2.11,5.03,;-3.44,4.26,;-.78,4.26,;.56,5.03,;-.78,2.72,;-2.11,1.95,;-2.11,.41,;-3.44,-.36,;-3.44,-1.94,;-2.11,-2.67,;-.78,-.36,;-4.79,-2.66,;-4.79,-4.2,;-6.12,-4.97,;-7.46,-4.2,;-7.46,-2.66,;-6.12,-1.89,;.56,1.95,;1.89,2.72,;1.89,4.26,;3.23,1.95,;3.23,.41,;4.56,-.36,;1.89,-.36,;4.56,2.72,;4.56,4.26,;5.89,1.95,;7.23,2.72,;7.23,4.26,;8.56,1.95,;8.96,.47,;10.45,.87,;10.05,2.35,;11.78,.1,;13.11,.87,;11.78,-1.44,;13.11,-2.21,;13.11,-3.75,;11.78,-4.52,;11.78,-2.98,;14.45,-4.52,;-11.37,-3.43,;-12.14,-4.76,;-13.68,-4.76,;-14.45,-3.43,;-13.68,-2.1,;-12.14,-2.1,;-11.37,-.76,;-9.83,-.76,;-12.14,.57,;-13.68,.57,)|
Structure:
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