Reaction Details Report a problem with these data
Target
Mitogen-activated protein kinase kinase kinase kinase 1
Ligand
BDBM529812
Substrate
n/a
Meas. Tech.
TBHPK1 IC50 Assay
IC50
0.060±n/a nM
Citation
 Balan, G; Bartlett, MJ; Chandrasekhar, J; Codelli, JA; Conway, JH; Cosman, JL; Kalla, RV; Kasun, ZA; Kim, M; Lee, SH; Lo, JR; Loyer-Drew, JA; Mitchell, SA; Perry, TD; Phillips, GB; Salvo, PJ; Swaminathan, S; Van Veldhuizen, JJ; Yeung, SC; Zablocki, J Substituted 6-azabenzimidazole compounds US Patent  US11203591 Publication Date 12/21/2021 
Target
Name:
Mitogen-activated protein kinase kinase kinase kinase 1
Synonyms:
HPK1 | M4K1_HUMAN | MAP4K1
Type:
PROTEIN
Mol. Mass.:
91316.07
Organism:
Homo sapiens (Human)
Description:
ChEMBL_586597
Residue:
833
Sequence:
MDVVDPDIFNRDPRDHYDLLQRLGGGTYGEVFKARDKVSGDLVALKMVKMEPDDDVSTLQKEILILKTCRHANIVAYHGSYLWLQKLWICMEFCGAGSLQDIYQVTGSLSELQISYVCREVLQGLAYLHSQKKIHRDIKGANILINDAGEVRLADFGISAQIGATLARRLSFIGTPYWMAPEVAAVALKGGYNELCDIWSLGITAIELAELQPPLFDVHPLRVLFLMTKSGYQPPRLKEKGKWSAAFHNFIKVTLTKSPKKRPSATKMLSHQLVSQPGLNRGLILDLLDKLKNPGKGPSIGDIEDEEPELPPAIPRRIRSTHRSSSLGIPDADCCRRHMEFRKLRGMETRPPANTARLQPPRDLRSSSPRKQLSESSDDDYDDVDIPTPAEDTPPPLPPKPKFRSPSDEGPGSMGDDGQLSPGVLVRCASGPPPNSPRPGPPPSTSSPHLTAHSEPSLWNPPSRELDKPPLLPPKKEKMKRKGCALLVKLFNGCPLRIHSTAAWTHPSTKDQHLLLGAEEGIFILNRNDQEATLEMLFPSRTTWVYSINNVLMSLSGKTPHLYSHSILGLLERKETRAGNPIAHISPHRLLARKNMVSTKIQDTKGCRACCVAEGASSGGPFLCGALETSVVLLQWYQPMNKFLLVRQVLFPLPTPLSVFALLTGPGSELPAVCIGVSPGRPGKSVLFHTVRFGALSCWLGEMSTEHRGPVQVTQVEEDMVMVLMDGSVKLVTPEGSPVRGLRTPEIPMTEAVEAVAMVGGQLQAFWKHGVQVWALGSDQLLQELRDPTLTFRLLGSPRLECSGTISPHCNLLLPGSSNSPASASRVAGITGL
  
Inhibitor
Name:
BDBM529812
Synonyms:
US11203591, Example 218
Type:
Small organic molecule
Emp. Form.:
C39H45F3N8O2
Mol. Mass.:
714.8222
SMILES:
CC(C)n1cnc2cc(nc(Nc3cc(ccc3F)C(=O)NC3(CC3)C(F)F)c12)-c1cnc2c(c1)N(C1CC(C)(C1)N1CCCCC1)C(=O)C2(C)C |(11.31,-2.5,;9.81,-2.18,;8.78,-3.32,;9.33,-.71,;10.23,.53,;9.33,1.78,;7.87,1.3,;6.53,2.07,;5.2,1.3,;5.2,-.24,;6.53,-1.01,;6.53,-2.55,;5.2,-3.32,;5.2,-4.86,;3.86,-5.63,;2.53,-4.86,;2.53,-3.32,;3.86,-2.55,;3.86,-1.01,;3.86,-7.17,;2.53,-7.94,;5.2,-7.94,;5.2,-9.48,;3.68,-9.74,;4.67,-10.92,;6.71,-9.74,;7.7,-8.56,;7.24,-11.19,;7.87,-.24,;3.86,2.07,;3.86,3.61,;2.53,4.38,;1.2,3.61,;1.2,2.07,;2.53,1.3,;-.27,1.6,;-.74,.13,;-.04,-1.24,;-1.42,-1.94,;-2.59,-2.94,;-2.12,-.57,;-1.06,-3.44,;.42,-3.87,;.78,-5.37,;-.34,-6.43,;-1.81,-5.99,;-2.17,-4.5,;-1.17,2.84,;-2.71,2.84,;-.27,4.09,;.04,5.6,;-1.4,5.13,)|
Structure:
Search PDB for entries with ligand similarity: