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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	CID 56673458
Molecular formula	C23H19Cl2F3N4O3
IUPAC name	N-[2,6-dichloro-4-(trifluoromethyl)phenyl]-1,3-dioxo-2-[(1S,2R)-2-phenylcyclopropyl]-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-7-carboxamide
Molecular weight	527.325
Hydrogen bond acceptor	6
Hydrogen bond donor	1
XlogP	4.1
Synonyms	N/A
Inchi Key	BTJFGRNOJXCMMX-NAVMLSPISA-N
Inchi ID	InChI=1S/C23H19Cl2F3N4O3/c24-15-8-13(23(26,27)28)9-16(25)19(15)29-21(34)30-6-7-31-18(11-30)20(33)32(22(31)35)17-10-14(17)12-4-2-1-3-5-12/h1-5,8-9,14,17-18H,6-7,10-11H2,(H,29,34)/t14-,17+,18?/m1/s1
PubChem CID	56673458
ChEMBL	CHEMBL1808455
IUPHAR	N/A
BindingDB	N/A
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand is heavier than 500 daltons.

Experimental Data

Parameter	Value	Reference	Database source
IC50	280.0 nM	PMID21737272	ChEMBL
IC50	330.0 nM	PMID21737272	ChEMBL

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