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GLASS

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Go to the GPCR, ligand, or experimental data tables.
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GPCR

Name	Smoothened homolog
Species	Homo sapiens (Human)
Gene	SMO
Synonym	smoothened, frizzled class receptor smoothened SMOH SMO Protein Gx FZD11 frizzled family member 11 bnb [ Show all ]
Disease	N/A
Length	787
Amino acid sequence	MAAARPARGPELPLLGLLLLLLLGDPGRGAASSGNATGPGPRSAGGSARRSAAVTGPPPPLSHCGRAAPCEPLRYNVCLGSVLPYGATSTLLAGDSDSQEEAHGKLVLWSGLRNAPRCWAVIQPLLCAVYMPKCENDRVELPSRTLCQATRGPCAIVERERGWPDFLRCTPDRFPEGCTNEVQNIKFNSSGQCEVPLVRTDNPKSWYEDVEGCGIQCQNPLFTEAEHQDMHSYIAAFGAVTGLCTLFTLATFVADWRNSNRYPAVILFYVNACFFVGSIGWLAQFMDGARREIVCRADGTMRLGEPTSNETLSCVIIFVIVYYALMAGVVWFVVLTYAWHTSFKALGTTYQPLSGKTSYFHLLTWSLPFVLTVAILAVAQVDGDSVSGICFVGYKNYRYRAGFVLAPIGLVLIVGGYFLIRGVMTLFSIKSNHPGLLSEKAASKINETMLRLGIFGFLAFGFVLITFSCHFYDFFNQAEWERSFRDYVLCQANVTIGLPTKQPIPDCEIKNRPSLLVEKINLFAMFGTGIAMSTWVWTKATLLIWRRTWCRLTGQSDDEPKRIKKSKMIAKAFSKRHELLQNPGQELSFSMHTVSHDGPVAGLAFDLNEPSADVSSAWAQHVTKMVARRGAILPQDISVTPVATPVPPEEQANLWLVEAEISPELQKRLGRKKKRRKRKKEVCPLAPPPELHPPAPAPSTIPRLPQLPRQKCLVAAGAWGAGDSCRQGAWTLVSNPFCPEPSPPQDPFLPSAPAPVAWAHGRRQGLGPIHSRTNLMDTELMDADSDF
UniProt	Q99835
Protein Data Bank	4jkv, 4n4w, 4o9r, 4qim, 4qin, 5l7d, 5l7i, 5v56, 5v57
GPCR-HGmod model	N/A
3D structure model	This structure is from PDB ID 4jkv.
BioLiP	BL0352216, BL0270837, BL0267121, BL0267120, BL0243904,BL0243905, BL0283868, BL0283867, BL0352217,BL0352218, BL0352219,BL0352220, BL0379427,BL0379429, BL0379428,BL0379430, BL0379431,BL0379433, BL0379432,BL0379434
Therapeutic Target Database	N/A
ChEMBL	CHEMBL5971
IUPHAR	239
DrugBank	BE0004659

Ligand

Name	Grundmann's ketone
Molecular formula	C18H32O
IUPAC name	(1R,3aR,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
Molecular weight	264.453
Hydrogen bond acceptor	1
Hydrogen bond donor	0
XlogP	5.9
Synonyms	UNII-DR7NU6538E (1R,3aR,7aR)-1-((1R)-1,5-Dimethylhexyl)octahydro-7a-methyl-4H-inden-4-one 66251-18-1 Grundmann'sketone CHEMBL2063142 ZINC34203072 1-((1R)-1,5-Dimethylhexyl)octahydro-7a-methyl-4H-inden-4-one, (1R,3aR,7aR)- Grundmann's ketone [MI] ATMUYWZMPLKPEJ-XLMAVXFVSA-N SCHEMBL13622370 DR7NU6538E 4H-Inden-4-one, 1-((1R)-1,5-dimethylhexyl)octahydro-7a-methyl-, (1R,3aR,7aR)- Grundmann's ketone, (+)- [ Show all ]
Inchi Key	ATMUYWZMPLKPEJ-XLMAVXFVSA-N
Inchi ID	InChI=1S/C18H32O/c1-13(2)7-5-8-14(3)15-10-11-16-17(19)9-6-12-18(15,16)4/h13-16H,5-12H2,1-4H3/t14-,15-,16+,18-/m1/s1
PubChem CID	10587733
ChEMBL	CHEMBL2063142
IUPHAR	N/A
BindingDB	N/A
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand has a partition coefficient log P greater than 5.

Experimental Data

Parameter	Value	Reference	Database source
Activity	66.1 %	PMID22687748	ChEMBL

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