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Target
NPC1-like intracellular cholesterol transporter 1
Ligand
BDBM50258482
Substrate
n/a
Meas. Tech.
ChEMBL_500760 (CHEMBL970539)
IC50
7400±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:
NPC1-like intracellular cholesterol transporter 1
Synonyms:
NPC1L1 | NPCL1_HUMAN | Niemann-Pick C1-like protein 1
Type:
PROTEIN
Mol. Mass.:
148724.10
Organism:
Homo sapiens (Human)
Description:
ChEMBL_1451836
Residue:
1359
Sequence:
MAEAGLRGWLLWALLLRLAQSEPYTTIHQPGYCAFYDECGKNPELSGSLMTLSNVSCLSNTPARKITGDHLILLQKICPRLYTGPNTQACCSAKQLVSLEASLSITKALLTRCPACSDNFVNLHCHNTCSPNQSLFINVTRVAQLGAGQLPAVVAYEAFYQHSFAEQSYDSCSRVRVPAAATLAVGTMCGVYGSALCNAQRWLNFQGDTGNGLAPLDITFHLLEPGQAVGSGIQPLNEGVARCNESQGDDVATCSCQDCAASCPAIARPQALDSTFYLGQMPGSLVLIIILCSVFAVVTILLVGFRVAPARDKSKMVDPKKGTSLSDKLSFSTHTLLGQFFQGWGTWVASWPLTILVLSVIPVVALAAGLVFTELTTDPVELWSAPNSQARSEKAFHDQHFGPFFRTNQVILTAPNRSSYRYDSLLLGPKNFSGILDLDLLLELLELQERLRHLQVWSPEAQRNISLQDICYAPLNPDNTSLYDCCINSLLQYFQNNRTLLLLTANQTLMGQTSQVDWKDHFLYCANAPLTFKDGTALALSCMADYGAPVFPFLAIGGYKGKDYSEAEALIMTFSLNNYPAGDPRLAQAKLWEEAFLEEMRAFQRRMAGMFQVTFMAERSLEDEINRTTAEDLPIFATSYIVIFLYISLALGSYSSWSRVMVDSKATLGLGGVAVVLGAVMAAMGFFSYLGIRSSLVILQVVPFLVLSVGADNIFIFVLEYQRLPRRPGEPREVHIGRALGRVAPSMLLCSLSEAICFFLGALTPMPAVRTFALTSGLAVILDFLLQMSAFVALLSLDSKRQEASRLDVCCCVKPQELPPPGQGEGLLLGFFQKAYAPFLLHWITRGVVLLLFLALFGVSLYSMCHISVGLDQELALPKDSYLLDYFLFLNRYFEVGAPVYFVTTLGYNFSSEAGMNAICSSAGCNNFSFTQKIQYATEFPEQSYLAIPASSWVDDFIDWLTPSSCCRLYISGPNKDKFCPSTVNSLNCLKNCMSITMGSVRPSVEQFHKYLPWFLNDRPNIKCPKGGLAAYSTSVNLTSDGQVLDTVAILSPRLEYSGTISAHCNLYLLDSTSRFMAYHKPLKNSQDYTEALRAARELAANITADLRKVPGTDPAFEVFPYTITNVFYEQYLTILPEGLFMLSLCLVPTFAVSCLLLGLDLRSGLLNLLSIVMILVDTVGFMALWGISYNAVSLINLVSAVGMSVEFVSHITRSFAISTKPTWLERAKEATISMGSAVFAGVAMTNLPGILVLGLAKAQLIQIFFFRLNLLITLLGLLHGLVFLPVILSYVGPDVNPALALEQKRAEEAVAAVMVASCPNHPSRVSTADNIYVNHSFEGSIKGAGAISNFLPNNGRQF
  
Inhibitor
Name:
BDBM50258482
Synonyms:
4-(4-(((4-tert-butylcyclohexyl)(5-(cyclopentyloxy)-1-methyl-1H-benzo[d]imidazol-2-yl)amino)methyl)phenoxy)butanoic acid | CHEMBL506754
Type:
Small organic molecule
Emp. Form.:
C34H47N3O4
Mol. Mass.:
561.7547
SMILES:
Cn1c(nc2cc(OC3CCCC3)ccc12)N(Cc1ccc(OCCCC(O)=O)cc1)[C@H]1CC[C@@H](CC1)C(C)(C)C |r,wU:31.34,wD:34.41,(-.75,-24.87,;-1.88,-25.92,;-1.7,-27.46,;-3.11,-28.11,;-4.16,-26.97,;-5.71,-26.98,;-6.49,-25.65,;-8.03,-25.66,;-8.81,-24.33,;-8.19,-22.92,;-9.34,-21.9,;-10.67,-22.68,;-10.34,-24.18,;-5.73,-24.31,;-4.19,-24.29,;-3.4,-25.62,;-.35,-28.21,;.97,-27.42,;2.31,-28.17,;2.33,-29.71,;3.68,-30.46,;5,-29.67,;6.35,-30.42,;7.67,-29.63,;9.01,-30.38,;10.33,-29.59,;11.68,-30.34,;13,-29.55,;11.7,-31.88,;4.97,-28.12,;3.63,-27.38,;-.33,-29.75,;1.01,-30.49,;1.03,-32.03,;-.3,-32.82,;-1.64,-32.06,;-1.66,-30.53,;-.28,-34.36,;-.28,-35.89,;1.26,-34.35,;-1.82,-34.38,)|
Structure:
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