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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	Mus musculus (Mouse)
Gene	Smo
Synonym	smoothened SMOH SMO FZD11 frizzled family member 11 bnb smoothened, frizzled class receptor [ Show all ]
Disease	N/A for non-human GPCRs
Length	793
Amino acid sequence	MAAGRPVRGPELAPRRLLQLLLLVLLGGPGRGAALSGNVTGPGPHSASGSSRRDVPVTSPPPPLLSHCGRAAHCEPLRYNVCLGSALPYGATTTLLAGDSDSQEEAHGKLVLWSGLRNAPRCWAVIQPLLCAVYMPKCENDRVELPSRTLCQATRGPCAIVERERGWPDFLRCTPDHFPEGCPNEVQNIKFNSSGQCEAPLVRTDNPKSWYEDVEGCGIQCQNPLFTEAEHQDMHSYIAAFGAVTGLCTLFTLATFVADWRNSNRYPAVILFYVNACFFVGSIGWLAQFMDGARREIVCRADGTMRFGEPTSSETLSCVIIFVIVYYALMAGVVWFVVLTYAWHTSFKALGTTYQPLSGKTSYFHLLTWSLPFVLTVAILAVAQVDGDSVSGICFVGYKNYRYRAGFVLAPIGLVLIVGGYFLIRGVMTLFSIKSNHPGLLSEKAASKINETMLRLGIFGFLAFGFVLITFSCHFYDFFNQAEWERSFRDYVLCQANVTIGLPTKKPIPDCEIKNRPSLLVEKINLFAMFGTGIAMSTWVWTKATLLIWRRTWCRLTGHSDDEPKRIKKSKMIAKAFSKRRELLQNPGQELSFSMHTVSHDGPVAGLAFDLNEPSADVSSAWAQHVTKMVARRGAILPQDVSVTPVATPVPPEEQANMWLVEAEISPELEKRLGRKKKRRKRKKEVCPLRPAPELHHSAPVPATSAVPRLPQLPRQKCLVAANAWGTGESCRQGAWTLVSNPFCPEPSPHQDPFLPGASAPRVWAQGRLQGLGSIHSRTNLMEAEILDADSDF
UniProt	P56726
Protein Data Bank	N/A
GPCR-HGmod model	N/A
3D structure model	No available structures or models
BioLiP	N/A
Therapeutic Target Database	N/A
ChEMBL	CHEMBL6080
IUPHAR	239
DrugBank	N/A

Ligand

Name	Vismodegib
Molecular formula	C19H14Cl2N2O3S
IUPAC name	2-chloro-N-(4-chloro-3-pyridin-2-ylphenyl)-4-methylsulfonylbenzamide
Molecular weight	421.292
Hydrogen bond acceptor	4
Hydrogen bond donor	1
XlogP	3.8
Synonyms	2-chloro-N-(4-chloro-3-(pyridin-2-yl)phenyl)-4-(methylsulfonyl)benzamide MolPort-009-679-417 2-chloro-N~1~-[4-chloro-3-(2-pyridyl)phenyl]-4-(methylsulfonyl)benzamide NSC755986 AB01565813_02 RL05479 AOB1040 SW218087-2 Benzamide, 2-chloro-N-(4-chloro-3-(2-pyridinyl)phenyl)-4-(methylsulfonyl)- Vismodegib (USAN/INN) CS-0255 DTXSID40236689 GDC-0449 (Vismodegib) GDC0449 J-509076 KB-81450 2-CHLORO-N-[4-CHLORO-3-(2-PYRIDINYL)PHENYL]-4-(METHYLSULFONYL)-BENZAMIDE NCGC00242497-06 Q-2305 AJ-103831 SCHEMBL302587 BC660083 V-4050 C19H14Cl2N2O3S Vismodegib; GDC-0449 D03EDQ EX-A2178 GDC-0449(Vismodegib)/GDC0449 HhAntag691 085G559 methanesulfonylbenzamide 2-chloro-N-[4-chloro-3-(pyridin-2-yl)phenyl]-4- NSC-755986 A10467 R-3616 AN-471 SR-01000941574-1 BCPP000223 Vismodegib (GDC-0449) X4669 GDC 0449 GDC-0449,Vismodegib, HhAntag691 HSDB 8130 2-Chloro-N-(4-chloro-3-(2-pyridl)phenyl)-4-(methylsulfonyl)benzamide 2-chloro-N-(4-chloro-3-pyridin-2-yl-phenyl)-4-methanesulfonyl-benzamide NCGC00242497-01 25X868M3DS PB15086 ABP000894 s1082 AS-14066 TC-149707 BG0661 Vismodegib [USAN:INN] CTK8B8648 Erivedge GDC-0449 - Selumetinib GTPL6975 J90022 KS-000000BH 2-Chloro-N-[4-chloro-3-(2-pyridinyl)phenyl]-4-(methylsulfonyl)benzamide NSC 747691 QCR-40 AK-77261 SMR004703564 BCP01715 VIS C538724000 Vismodegib; HhAntag 691 D09992 FT-0675833 GDC-0449, GDC0449, GDC 0449, 879085-55-9 HMS3604K16 2-Chloranyl-~{n}-(4-Chloranyl-3-Pyridin-2-Yl-Phenyl)-4-Methylsulfonyl-Benzamide MLS006012035 2-chloro-N-[4-chloro-3-(pyridin-2-yl)phenyl]-4-(methylsulfonyl)benzamide NSC747691 AB0008125 RG-3616 ANW-60962 ST24040458 BDBM50249522 Vismodegib (SHH inhibitor) CHEMBL473417 ZINC40899447 DB08828 GDC-0449 GDC-449 HY-10440 2-chloro-N-(4-chloro-3-(pyridin-2-yl)phenyl)-4-(methyl sulfonyl)benzamide 2-chloro-N-(4-chloro-3-pyridin-2-ylphenyl)-4-methylsulfonylbenzamide NCGC00242497-02 4CA-1325 PubChem19137 AC-26969 SC-87729 AX8167197 UNII-25X868M3DS BPQMGSKTAYIVFO-UHFFFAOYSA-N Vismodegib, free base CUR-691 Erivedge (TN) GDC-0449(Vismodegib) Hh-Antag691 KB-308771 MCULE-6680076172 2-chloro-N-[4-chloro-3-(2-pyridyl)phenyl]-4-methylsulfonyl-benzamide NSC-747691 879085-55-9 R 3616 AKOS015966534 SR-01000941574 BCP9000713 CHEBI:66903 vismodegibum D0LB7J GD 0449\|\|\|2-Chloro-N-[4-chloro-3-(2-pyridinyl)phenyl]-4-(methylsulfonyl)benzamide GDC-0449,Vismodegib HMS3654E17 2-chloro-n-(4-chloro-3-(2-pyridinyl)phenyl)-4-(methylsulfonyl)benzamide [ Show all ]
Inchi Key	BPQMGSKTAYIVFO-UHFFFAOYSA-N
Inchi ID	InChI=1S/C19H14Cl2N2O3S/c1-27(25,26)13-6-7-14(17(21)11-13)19(24)23-12-5-8-16(20)15(10-12)18-4-2-3-9-22-18/h2-11H,1H3,(H,23,24)
PubChem CID	24776445
ChEMBL	CHEMBL473417
IUPHAR	6975
BindingDB	50249522
DrugBank	DB08828
Structure SDF download
Lipinski's druglikeness	This ligand satisfies Lipinski's rule of five.

Experimental Data

Parameter	Value	Reference	Database source
IC50	1.5 nM	PMID23063522	BindingDB,ChEMBL
IC50	5.0 nM	PMID24900436	BindingDB,ChEMBL
IC50	16.0 nM	PMID26119500	BindingDB,ChEMBL
IC50	39.0 nM	PMID27736063	BindingDB
IC50	39.2 nM	PMID27736063	ChEMBL

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