Reaction Details Report a problem with these data
Target
Smoothened homolog
Ligand
BDBM162962
Substrate
n/a
Meas. Tech.
Radioligand Competition Binding Assay
Temperature
298.15±n/a K
IC50
28.5±n/a nM
Comments
extracted
Citation
 Nair, SK; Planken, SP Pyridine-2-derivatives as smoothened receptor modulators US Patent  US9056865 Publication Date 6/16/2015 
Target
Name:
Smoothened homolog
Synonyms:
G-protein- coupled-like receptor Smoothened (Smo) | SMO | SMOH | SMO_HUMAN | Smoothened homolog
Type:
Protein
Mol. Mass.:
86415.51
Organism:
Homo sapiens (Human)
Description:
Q99835
Residue:
787
Sequence:
MAAARPARGPELPLLGLLLLLLLGDPGRGAASSGNATGPGPRSAGGSARRSAAVTGPPPPLSHCGRAAPCEPLRYNVCLGSVLPYGATSTLLAGDSDSQEEAHGKLVLWSGLRNAPRCWAVIQPLLCAVYMPKCENDRVELPSRTLCQATRGPCAIVERERGWPDFLRCTPDRFPEGCTNEVQNIKFNSSGQCEVPLVRTDNPKSWYEDVEGCGIQCQNPLFTEAEHQDMHSYIAAFGAVTGLCTLFTLATFVADWRNSNRYPAVILFYVNACFFVGSIGWLAQFMDGARREIVCRADGTMRLGEPTSNETLSCVIIFVIVYYALMAGVVWFVVLTYAWHTSFKALGTTYQPLSGKTSYFHLLTWSLPFVLTVAILAVAQVDGDSVSGICFVGYKNYRYRAGFVLAPIGLVLIVGGYFLIRGVMTLFSIKSNHPGLLSEKAASKINETMLRLGIFGFLAFGFVLITFSCHFYDFFNQAEWERSFRDYVLCQANVTIGLPTKQPIPDCEIKNRPSLLVEKINLFAMFGTGIAMSTWVWTKATLLIWRRTWCRLTGQSDDEPKRIKKSKMIAKAFSKRHELLQNPGQELSFSMHTVSHDGPVAGLAFDLNEPSADVSSAWAQHVTKMVARRGAILPQDISVTPVATPVPPEEQANLWLVEAEISPELQKRLGRKKKRRKRKKEVCPLAPPPELHPPAPAPSTIPRLPQLPRQKCLVAAGAWGAGDSCRQGAWTLVSNPFCPEPSPPQDPFLPSAPAPVAWAHGRRQGLGPIHSRTNLMDTELMDADSDF
  
Inhibitor
Name:
BDBM162962
Synonyms:
US9056865, A-89
Type:
Small organic molecule
Emp. Form.:
C24H31ClN4O2
Mol. Mass.:
442.982
SMILES:
Cc1cccnc1-c1cc(ncc1Cl)N1CCC(CC1)C(=O)N[C@H]1CC[C@H](CO)CC1 |r,wU:23.25,wD:26.29,(,9.63,;1.33,8.85,;2.67,9.63,;4,8.85,;4,7.31,;2.67,6.54,;1.33,7.31,;,6.54,;,5,;-1.33,4.23,;-2.67,5,;-2.67,6.54,;-1.33,7.31,;-1.33,8.85,;-1.33,2.69,;-2.67,1.93,;-2.67,.38,;-1.33,-.38,;,.38,;,1.93,;-1.33,-1.93,;,-2.69,;-2.67,-2.69,;-2.67,-4.23,;-1.33,-5,;-1.33,-6.54,;-2.67,-7.31,;-2.67,-8.85,;-1.33,-9.63,;-4,-6.54,;-4,-5,)|
Structure:
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