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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	Purmorphamine
Molecular formula	C31H32N6O2
IUPAC name	9-cyclohexyl-N-(4-morpholin-4-ylphenyl)-2-naphthalen-1-yloxypurin-6-amine
Molecular weight	520.637
Hydrogen bond acceptor	7
Hydrogen bond donor	1
XlogP	6.5
Synonyms	W-5393 9-Cyclohexyl-N-(4-(4-morpholinyl)phenyl)-2-(1-naphthalenyloxy)-9H-purin-6-amine AC1NR49A FYBHCRQFSFYWPY-UHFFFAOYSA-N KS-00000XPM NSC747596 SB19498 2-(1-Naphthoxy)-6-(4-morpholinoanilino)-9-cyclohexylpurine 9-Cyclohexyl-N-[4-(4-morpholinyl)phenyl]-2-(1-naphthalenyloxy)-9H-purin-6-amine BC600598 CTK1D4950 HSCI1_000224 MolMap_000073 Purmorphamine [MI] SMR004701397 SW219909-1 4CA-1056 9H-Purin-6-amine, 9-cyclohexyl-N-(4-(4-morpholinyl)phenyl)-2-(1-naphthalenyloxy)- BRD-K73397362-001-01-7 EX-A348 J-519503 NCGC00344053-09 RT-015157 X5299 9-cyclohexyl-N-(4-morpholin-4-ylphenyl)-2-naphthalen-1-yloxypurin-6-amine AKOS024458218 CHEMBL1221984 HMS3650O20 LS41103 PB12M2F8KY SCHEMBL1548273 2-(1-Napthoxy)-6-(4-morpholinoanilino)-9-cyclohexylpurine 9-cyclohexyl-N-[4-(morpholin-4-yl)phenyl]-2-(naphthalen-1-yloxy)-9H-purin-6-amine BCP03687 DA-05531 HY-15108 MolPort-019-939-216 QC-10453 SR-01000946316 UNII-PB12M2F8KY AB0032036 CHEBI:63053 FT-0674154 KB-80166 NSC-747596 s3042 ZINC14806830 9-cyclohexyl-N-(4-morpholinophenyl)-2-(naphthalen-1-yloxy)-9H-purin-6-amine AOB5391 CS-1135 HMS3651D16 MLS006010334 Shh Signaling Antagonist VI SR-01000946316-1 483367-10-8 9-Cyclohexyl-N-[4-(morpholinyl)phenyl]-2-(1-naphthalenyloxy)-9H-purin-6-amine BDBM50324671 DTXSID20415293 IN1132 NCGC00344053-01 RL03799 [ Show all ]
Inchi Key	FYBHCRQFSFYWPY-UHFFFAOYSA-N
Inchi ID	InChI=1S/C31H32N6O2/c1-2-9-25(10-3-1)37-21-32-28-29(33-23-13-15-24(16-14-23)36-17-19-38-20-18-36)34-31(35-30(28)37)39-27-12-6-8-22-7-4-5-11-26(22)27/h4-8,11-16,21,25H,1-3,9-10,17-20H2,(H,33,34,35)
PubChem CID	5284329
ChEMBL	CHEMBL1221984
IUPHAR	N/A
BindingDB	50324671
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand is heavier than 500 daltons. This ligand has a partition coefficient log P greater than 5.

Experimental Data

Parameter	Value	Reference	Database source
IC50	1500.0 nM	PMID16408088	BindingDB,ChEMBL

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