Reaction Details Report a problem with these data
Target
Niemann-Pick C1-like 1 protein
Ligand
BDBM50258510
Substrate
n/a
Meas. Tech.
ChEMBL_500766 (CHEMBL970545)
IC50
77000±n/a nM
Citation
 McMasters, DR; Garcia-Calvo, M; Maiorov, V; McCann, ME; Meurer, RD; Bull, HG; Lisnock, J; Howell, KL; Devita, RJ Spiroimidazolidinone NPC1L1 inhibitors. 1: Discovery by 3D-similarity-based virtual screening. Bioorg Med Chem Lett 19:2965-8 (2009) [PubMed]  Article 
Target
Name:
Niemann-Pick C1-like 1 protein
Synonyms:
n/a
Type:
PROTEIN
Mol. Mass.:
145587.33
Organism:
Macaca mulatta
Description:
ChEMBL_500766
Residue:
1332
Sequence:
MAEAGLRGWLLWALLLHLAQSEPYTPIHQPGYCAFYDECGKNPELSGGLMTLSNVSCLSNTPARNITGDHLILLQRICPRLYTGPNTQACCSAKQLVSLEASLSITKALLTRCPACSDNFVSLHCHNTCSPNQSLFINVTRVAQLGAGQLPAVVAYEAFYQHSFAEQSYDSCSRVHIPAAATLAVGSMCGVYGSALCNAQRWLNFQGDTGNGLAPLDITFHLLEPGQAVGSGIQPLNEGVARCNESQGDDAVACSCQDCAASCPAIAHPQALDSTFRLGRMPGGLVLIIILCSVFTVVAILLVGLRVAPTRDKSKTVDPKKGTSLSDKLSFSTHTLLGQFFQGWGTWVASWPLTILVLSVIPVVVLAAGLVFTELTTDPVELWSAPNSQARSEKAFHDQHFGPFFRTNQVILTAPNRSSYRYDSLLLGPKNFSGILDLDLLLELLELQERLRHLQVWSPEAQRNISLQHICYAPLNPDNTSLSDCCINSLLQYFQNNRTLLLLTANQTLMGQTSQVDWRDHFLYCANAPLTFKDGTALALSCMADYGAPVFPFLAVGGYKGKDYSEAEALIMTFSLNNYPAGDPRLAQAQLWEEAFLEEMRAFQRRTAGKFQVTFMAERSLEDEINRTTAEDLPIFATSYIVIFLYISLALGSYSSWSRVMVDSKATLGLGGVAVVLGAVMAAMGFFSYLGIRSSLIILQVVPFLVLSVGADNIFIFVLEYQRLPRRPGEPREVHIGRALGRVAPSMLLCSLSEAICFFLGALTPMPAVRTFALTSGLAVVLDFLLQMSAFVALLSLDSKRQEASRLDVCCCVKPRELPLPGQGEGFLLGLFRKAYVPFLLHWITRGVVLLLFLALFGVSLYYMCHISVGLDQELALPKDSYLLDYFLFLNRYFETGAPVYFVTTSGYNFSSEAGMNAICSSAGCNNFSFTQKIQYATEFPEQSYLAIPASSWVDDFIDWLTPSSCCRLYISGPNKDQFCPSTVNSLNCLKNCLSITMGSVRPSVEQFYKYLPWFLNDRPNIKCPKGGLGAYSTSVNLTSDGQVLASRFMAYHKPLKNSQDYTEALRAARELAANITADLRKVPGTDPAFEVFPYTVTNVFYEQYLTILPEGLFMLSLCLVPTFAVCCLLLGLDLRSGLLNLLSIIMILVDTVGFMALWGISYNAVSLINLVSAVGMSVEFVSHITRSFAISTKPTRLERAKEATISMGSAVFAGVAMTNLPGILVLGLAKAQLIQIFFFRLNLLITLLGLLHGLVFLPVILSYVGPDINPALALEQKLAEEAAAAAIAASYPNHPSRVSTADNIYVNHSFEGSIKGAGAVSNFLPNNGRQF
  
Inhibitor
Name:
BDBM50258510
Synonyms:
8-(4-tert-butylbenzoyl)-3-(2-oxo-2-(piperidin-1-yl)ethyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one | CHEMBL468523
Type:
Small organic molecule
Emp. Form.:
C31H40N4O3
Mol. Mass.:
516.6743
SMILES:
CC(C)(C)c1ccc(cc1)C(=O)N1CCC2(CC1)N(CN(CC(=O)N1CCCCC1)C2=O)c1ccccc1
Structure:
Search PDB for entries with ligand similarity: