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Target
Niemann-Pick C1-like 1 protein
Ligand
BDBM50240720
Substrate
n/a
Meas. Tech.
ChEMBL_500765 (CHEMBL970544)
IC50
60±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.:
143891.11
Organism:
Canis familiaris
Description:
ChEMBL_500765
Residue:
1325
Sequence:
MADTGLRGWLLWALLLHVAQSELYTPIHQPGYCAFYDECGKNPELSGGLAPLSNVSCLSNTPALRVTGEHLTLLQRICPRLYTGTTTYACCSPKQLLSLETSLAVTKALLTRCPTCSDNFVNLHCQNTCSPNQSLFINVTRVAGGGGGRPQAVVAYEAFYQDTFAQQTYDSCSRVRIPAAATLAVGTMCGVYGSTLCNAQRWLNFQGDTSNGLAPLDITFHLMEPGQALGSGMQALTGEIRPCNESQGNGTVACSCQDCAASCPTIPQPQALDSTFYLGGLEGGLALVIILCSAFALLTTFLVGTRLASSCGKDKTPDPKAGMSLSDKLSLSTNVILSQCFQNWGTWVASWPLTILLVSIAVVLALSGGLAFVELTTDPVELWSAPSSQARSEKAFHDQHFGPFLRTNQVILTAPNRPSYHYDSLLLGPKNFSGVLASDLLLELLELQETLRHLQVWSPEEQRHISLQDICFAPLNPHNASLSDCCINSLLQYFQSNRTHLLLTANQTLTGQTSQVDWRDHFLYCANAPLTFKDGTALALSCMADYGGPVFPFLAVGGYKGKDYSEAEALIMTFSLNNYAPGDPRLAQAKLWEAAFLEEMKAFQRRTAGTFQVTFMAERSLEDEINRTTAEDLPIFGVSYIIIFLYISLALGSYSSWRRVPVDSKVTLGLGGVAVVLGAVTAAMGFFSYLGVPSSLVILQVVPFLVLAVGADNIFIFVLEYQRLPRRPGEPREAHIGRALGSVAPSMLLCSLSEAICFFLGALTPMPAVKTFALISGFAIVLDFLLQVSAFVALLSLDSRRQEASRLDVCCCVSAPKLPAPGQSEGLLLRVFRKFYVPVLLHRVTRAVVLLLFTGLFGVGLYFMCHIRVGLDQELALPKDSYLLDYFFFLNRYFEVGAPVYFVTTGGYNFSSEAGMNAVCSSAGCDSYSLTQKIQYATEFPEESYLAIPASSWVDDFIDWLTPSSCCRLYAFGANKDKFCPSTVNSLACLKNCVNFTLGPVRPSVDQFHKYLPWFLSDPPNIKCPKGGLAAYNTSVHLGSDGQVLASRFMAYHKPLRNSEDYTEALRVSRALAANITAQLRQVPGTDPAFEVFPYTITNVFYEQYLSVVPEGLFMLAICLLPTFVVCCLLLGMDLRSGLLNLFSIVMILVDTVGFMALWGISYNAVSLINLVTAVGISVEFVSHITRSFAVSTRPTRLERAKEATISMGSAVFAGVAMTNLPGILVLGLAKAQLIQIFFFRLNLLITVLGLLHGLVFLPVVLSYLGPDINAALVLDQKKTEEAIGAPAHLVPTSTASSTYVNYGFQHPANGVVGDSSLPRSGPDL
  
Inhibitor
Name:
BDBM50240720
Synonyms:
(2S,3S,4S,5R,6S)-6-(4-((2S,3R)-1-(4-fluorophenyl)-3-((S)-3-(4-fluorophenyl)-3-hydroxypropyl)-4-oxoazetidin-2-yl)phenoxy)-3,4,5-trihydroxy-tetrahydro-2H-pyran-2-carboxylic acid | (2S,3S,4S,5R,6S)-6-(4-{(2S,3R)-1-(4-Fluoro-phenyl)-3-[(S)-3-(4-fluoro-phenyl)-3-hydroxy-propyl]-4-oxo-azetidin-2-yl}-phenoxy)-3,4,5-trihydroxy-tetrahydro-pyran-2-carboxylic acid | (2S,3S,4S,5R,6S)-6-(4-{(2S,3R)-1-(4-Fluoro-phenyl)-3-[3-((S)-4-fluoro-phenyl)-3-hydroxy-propyl]-4-oxo-azetidin-2-yl}-phenoxy)-3,4,5-trihydroxy-tetrahydro-pyran-2-carboxylic acid | CHEMBL321017 | ezetimibe-glucuronide
Type:
Small organic molecule
Emp. Form.:
C30H29F2NO9
Mol. Mass.:
585.5494
SMILES:
O[C@@H](CC[C@@H]1[C@H](N(C1=O)c1ccc(F)cc1)c1ccc(O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)cc1)c1ccc(F)cc1 |r|
Structure:
Search PDB for entries with ligand similarity: