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Target
Niemann-Pick C1-like 1 protein
Ligand
BDBM50258479
Substrate
n/a
Meas. Tech.
ChEMBL_500765 (CHEMBL970544)
IC50
8±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:
BDBM50258479
Synonyms:
(2S,3S,4S,5R,6S)-6-(4-((2S,3R)-3-((S)-3-(4-fluorophenyl)-3-hydroxypropyl)-1-(3-(methylsulfonamido)prop-1-ynyl)-4-oxoazetidin-2-yl)phenoxy)-3,4,5-trihydroxytetrahydro-2H-pyran-2-carboxylic acid | CHEMBL504066
Type:
Small organic molecule
Emp. Form.:
C28H31FN2O11S
Mol. Mass.:
622.616
SMILES:
CS(=O)(=O)NCC#CN1[C@@H]([C@@H](CC[C@H](O)c2ccc(F)cc2)C1=O)c1ccc(O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)cc1 |r|
Structure:
Search PDB for entries with ligand similarity: