Reaction Details Report a problem with these data
Target
Apoptosis regulator Bcl-2
Ligand
BDBM595425
Substrate
n/a
Meas. Tech.
Bcl-2 Protein Family Binding Assay
Kd
<10±n/a nM
Citation
 Pinchman, JR; Huang, PQ; Bunker, KD; Sit, RK; Samatar, AA Benzamide compounds US Patent  US11590126 Publication Date 2/28/2023 
Target
Name:
Apoptosis regulator Bcl-2
Synonyms:
Apoptosis regulator Bcl-2 Protein | B-cell lymphoma 2 protein (Bcl-2) | BCL-2 | BCL2 | BCL2_HUMAN | Bcl-2 Protein
Type:
Homodimer or heterodimer
Mol. Mass.:
26269.11
Organism:
Homo sapiens (Human)
Description:
P10415
Residue:
239
Sequence:
MAHAGRTGYDNREIVMKYIHYKLSQRGYEWDAGDVGAAPPGAAPAPGIFSSQPGHTPHPAASRDPVARTSPLQTPAAPGAAAGPALSPVPPVVHLTLRQAGDDFSRRYRRDFAEMSSQLHLTPFTARGRFATVVEELFRDGVNWGRIVAFFEFGGVMCVESVNREMSPLVDNIALWMTEYLNRHLHTWIQDNGGWDAFVELYGPSMRPLFDFSWLSLKTLLSLALVGACITLGAYLGHK
  
Inhibitor
Name:
BDBM595425
Synonyms:
2-((1H-pyrrolo[2,3-b]pyridin-5-yl)oxy)-4-(4-((2-(3-(difluoromethyl)bicyclo[1.1.1]pentan-1-yl)-4,4-dimethylcyclohex-1-en-1-yl)methyl)piperazin-1-yl)-N-((4-((((1r,4r)-4-hydroxy-4-methylcyclohexyl)methyl)amino)-3-nitrophenyl)sulfonyl)benzamide | US11590126, Example 34
Type:
Small organic molecule
Emp. Form.:
C47H57F2N7O7S
Mol. Mass.:
902.06
SMILES:
CC1(C)CCC(CN2CCN(CC2)c2ccc(C(=O)NS(=O)(=O)c3ccc(NC[C@H]4CC[C@](C)(O)CC4)c(c3)[N+]([O-])=O)c(Oc3cnc4[nH]ccc4c3)c2)=C(C1)C12CC(C1)(C2)C(F)F |r,wU:29.29,32.33,wD:32.34,c:59,(4.59,-10.67,;3.05,-10.67,;3.82,-12,;3.05,-9.13,;1.72,-8.36,;.39,-9.13,;-.95,-8.36,;-.95,-6.82,;-2.28,-6.05,;-2.28,-4.51,;-.95,-3.74,;.39,-4.51,;.39,-6.05,;-.95,-2.2,;.39,-1.43,;.39,.11,;-.95,.88,;-.95,2.42,;-2.28,3.19,;.39,3.19,;1.72,2.42,;3.05,1.65,;.95,1.09,;2.49,3.76,;4.03,3.76,;4.8,5.09,;4.03,6.42,;4.8,7.76,;6.34,7.76,;7.11,9.09,;6.34,10.42,;7.11,11.76,;8.65,11.76,;9.98,12.53,;8.65,13.3,;9.42,10.42,;8.65,9.09,;2.46,6.47,;1.72,5.09,;1.69,7.8,;2.46,9.14,;.15,7.8,;-2.28,.11,;-3.61,.88,;-4.95,.11,;-4.95,-1.43,;-6.28,-2.2,;-7.61,-1.43,;-9.08,-1.9,;-9.98,-.66,;-9.08,.59,;-7.61,.11,;-6.28,.88,;-2.28,-1.43,;.39,-10.67,;1.72,-11.44,;-.95,-11.44,;-2.43,-11.04,;-3.02,-12.53,;-1.19,-13.08,;-1.58,-12.54,;-4.39,-13.25,;-4.45,-14.78,;-5.69,-12.42,)|
Structure:
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