Reaction Details
Report a problem with these data
Report a problem with these dataTarget
Bcl-2-like protein 1
Ligand
BDBM50393841
Substrate
n/a
Meas. Tech.
ChEMBL_854896 (CHEMBL2162633)
IC50
5±n/a nM
Citation
Zhou, H; Aguilar, A; Chen, J; Bai, L; Liu, L; Meagher, JL; Yang, CY; McEachern, D; Cong, X; Stuckey, JA; Wang, S Structure-based design of potent Bcl-2/Bcl-xL inhibitors with strong in vivo antitumor activity. J Med Chem 55:6149-61 (2012) [PubMed] Article More Info.:
Target
Name:
Bcl-2-like protein 1
Synonyms:
Anti-apoptotic Bcl-2 protein | Apoptosis Regulator Bcl-xL | Apoptosis regulator Bcl-X | B2CL1_HUMAN | BCL2-like 1 isoform 1 | BCL2L | BCL2L1 | BCLX | Bcl-2-like protein 1 (Bcl-XL) | Bcl-X | Bcl-xL/Bcl-2-binding component 3 | Bcl2-L-1 | Bcl2-antagonist of cell death (BAD)
Type:
Mitochondrion membrane; Single-pass membrane protein
Mol. Mass.:
26039.60
Organism:
Homo sapiens (Human)
Description:
n/a
Residue:
233
Sequence:
MSQSNRELVVDFLSYKLSQKGYSWSQFSDVEENRTEAPEGTESEMETPSAINGNPSWHLADSPAVNGATGHSSSLDAREVIPMAAVKQALREAGDEFELRYRRAFSDLTSQLHITPGTAYQSFEQVVNELFRDGVNWGRIVAFFSFGGALCVESVDKEMQVLVSRIAAWMATYLNDHLEPWIQENGGWDTFVELYGNNAAAESRKGQERFNRWFLTGMTVAGVVLLGSLFSRK
Inhibitor
Name:
BDBM50393841
Synonyms:
CHEMBL2159743
Type:
Small organic molecule
Emp. Form.:
C121H183N37O35S
Mol. Mass.:
2748.04
SMILES:
CSCC[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(O)=O |r,wU:104.105,94.95,74.82,38.43,19.26,4.4,125.127,142.144,160.163,174.177,wD:99.100,85.91,62.71,47.54,30.34,8.15,119.121,133.135,153.156,168.171,185.189,(45.93,-13.5,;44.58,-14.25,;44.56,-15.79,;43.22,-16.54,;43.2,-18.09,;41.85,-18.83,;40.53,-18.05,;40.55,-16.5,;39.19,-18.79,;39.16,-20.33,;40.48,-21.12,;40.47,-22.66,;41.79,-23.45,;41.77,-24.99,;40.42,-25.74,;43.09,-25.78,;37.86,-18.01,;36.52,-18.76,;36.5,-20.3,;35.2,-17.97,;35.21,-16.43,;36.56,-15.68,;36.58,-14.14,;37.93,-13.39,;37.95,-11.85,;36.63,-11.06,;39.29,-11.1,;33.85,-18.73,;32.53,-17.94,;32.55,-16.4,;31.19,-18.68,;31.16,-20.23,;32.48,-21.01,;32.47,-22.56,;33.83,-20.27,;29.86,-17.9,;28.52,-18.64,;28.49,-20.18,;27.2,-17.86,;27.21,-16.32,;28.56,-15.57,;28.58,-14.02,;27.26,-13.24,;29.93,-13.28,;25.85,-18.61,;24.53,-17.82,;24.55,-16.28,;23.18,-18.57,;23.16,-20.11,;24.48,-20.9,;24.47,-22.44,;25.79,-23.23,;25.76,-24.77,;24.41,-25.52,;27.09,-25.56,;21.86,-17.78,;20.51,-18.54,;20.49,-20.08,;19.2,-17.75,;17.85,-18.5,;16.52,-17.71,;16.55,-16.17,;15.18,-18.46,;15.16,-20,;16.48,-20.79,;17.83,-20.04,;19.15,-20.83,;19.13,-22.37,;20.45,-23.16,;17.78,-23.12,;16.46,-22.33,;13.86,-17.67,;12.51,-18.42,;12.5,-19.96,;11.2,-17.63,;11.21,-16.1,;12.56,-15.34,;12.58,-13.8,;13.93,-13.05,;13.94,-11.51,;12.62,-10.72,;15.29,-10.76,;9.85,-18.39,;8.52,-17.6,;8.55,-16.06,;7.18,-18.35,;7.16,-19.89,;8.48,-20.68,;8.46,-22.22,;7.12,-22.97,;9.78,-23.01,;5.86,-17.56,;4.51,-18.31,;4.49,-19.85,;3.19,-17.53,;3.21,-15.98,;1.85,-18.27,;.52,-17.48,;.55,-15.94,;-.82,-18.23,;-.84,-19.77,;-2.14,-17.45,;-3.49,-18.2,;-3.51,-19.74,;-4.81,-17.41,;-6.15,-18.16,;-4.79,-15.87,;-3.44,-15.12,;-2.05,-15.76,;-1,-14.64,;-1.75,-13.29,;-1.26,-11.84,;-2.27,-10.67,;-3.78,-10.98,;-4.28,-12.43,;-3.26,-13.59,;44.52,-18.87,;44.5,-20.42,;45.86,-18.12,;47.19,-18.91,;47.17,-20.45,;48.49,-21.24,;48.53,-18.16,;48.55,-16.62,;49.85,-18.95,;51.2,-18.19,;51.22,-16.66,;52.57,-15.9,;53.89,-16.69,;52.59,-14.36,;52.52,-18.98,;52.5,-20.52,;53.86,-18.23,;55.19,-19.02,;55.17,-20.56,;56.49,-21.35,;56.47,-22.89,;55.12,-23.64,;57.79,-23.68,;56.53,-18.27,;56.55,-16.73,;57.86,-19.06,;59.2,-18.31,;59.22,-16.77,;60.56,-16.02,;61.89,-16.8,;63.23,-16.05,;63.25,-14.51,;61.93,-13.72,;60.59,-14.48,;60.52,-19.1,;60.5,-20.64,;61.87,-18.34,;63.19,-19.13,;63.17,-20.67,;64.49,-21.46,;61.82,-21.43,;64.54,-18.38,;64.55,-16.84,;65.86,-19.17,;67.2,-18.42,;67.22,-16.88,;68.56,-16.13,;69.89,-16.92,;68.59,-14.59,;68.52,-19.2,;68.5,-20.75,;69.87,-18.46,;71.19,-19.25,;71.17,-20.79,;72.5,-21.57,;72.54,-18.49,;72.56,-16.95,;73.86,-19.28,;75.2,-18.53,;75.23,-16.99,;76.56,-16.24,;77.89,-17.03,;79.24,-16.27,;79.26,-14.74,;77.93,-13.95,;76.59,-14.7,;76.52,-19.32,;76.5,-20.86,;77.87,-18.57,;79.19,-19.35,;79.17,-20.89,;80.5,-21.68,;80.47,-23.22,;81.79,-24.01,;81.77,-25.55,;80.54,-18.61,;81.86,-19.4,;80.56,-17.07,)|
Structure:
