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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	CHEMBL2031295
Molecular formula	C24H23ClN4O5
IUPAC name	N-[N'-[4-chloro-3-(phenylcarbamoyl)phenyl]carbamimidoyl]-3,4,5-trimethoxybenzamide
Molecular weight	482.921
Hydrogen bond acceptor	6
Hydrogen bond donor	3
XlogP	4.2
Synonyms	BDBM50383042 SCHEMBL8221176
Inchi Key	BZLYWEGZFZTCMX-UHFFFAOYSA-N
Inchi ID	InChI=1S/C24H23ClN4O5/c1-32-19-11-14(12-20(33-2)21(19)34-3)22(30)29-24(26)28-16-9-10-18(25)17(13-16)23(31)27-15-7-5-4-6-8-15/h4-13H,1-3H3,(H,27,31)(H3,26,28,29,30)
PubChem CID	136210508
ChEMBL	CHEMBL2031295
IUPHAR	N/A
BindingDB	50383042
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand satisfies Lipinski's rule of five.

Experimental Data

Parameter	Value	Reference	Database source
IC50	160.0 nM	PMID22268551	BindingDB,ChEMBL

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