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GLASS

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GPCR

Name	Cannabinoid receptor 2
Species	Homo sapiens (Human)
Gene	CNR2
Synonym	Peripheral cannabinoid receptor rCB2 hCB2 cannabinoid receptor 2 (macrophage) cannabinoid receptor 2 (spleen) CB-2 CB2 CB2 receptor CB2-R CX5 [ Show all ]
Disease	Immune disorder Inflammatory bowel disease Inflammatory disease Neuropathic pain Osteoporosis Pain Atopic dermatitis Rheumatoid arthritis [ Show all ]
Length	360
Amino acid sequence	MEECWVTEIANGSKDGLDSNPMKDYMILSGPQKTAVAVLCTLLGLLSALENVAVLYLILSSHQLRRKPSYLFIGSLAGADFLASVVFACSFVNFHVFHGVDSKAVFLLKIGSVTMTFTASVGSLLLTAIDRYLCLRYPPSYKALLTRGRALVTLGIMWVLSALVSYLPLMGWTCCPRPCSELFPLIPNDYLLSWLLFIAFLFSGIIYTYGHVLWKAHQHVASLSGHQDRQVPGMARMRLDVRLAKTLGLVLAVLLICWFPVLALMAHSLATTLSDQVKKAFAFCSMLCLINSMVNPVIYALRSGEIRSSAHHCLAHWKKCVRGLGSEAKEEAPRSSVTETEADGKITPWPDSRDLDLSDC
UniProt	P34972
Protein Data Bank	5zty
GPCR-HGmod model	P34972
3D structure model	This structure is from PDB ID 5zty.
BioLiP	BL0438927
Therapeutic Target Database	T37693
ChEMBL	CHEMBL253
IUPHAR	57
DrugBank	BE0000095

Ligand

Name	rofecoxib
Molecular formula	C17H14O4S
IUPAC name	3-(4-methylsulfonylphenyl)-4-phenyl-2H-furan-5-one
Molecular weight	314.355
Hydrogen bond acceptor	4
Hydrogen bond donor	0
XlogP	2.3
Synonyms	EX-A708 HMS2232G21 186912-82-3 J10420 3-(Phenyl)-4-(4-(methylsulfonyl)phenyl)-2-(5H)-furanone KBio2_005695 4-(4-methylsulfonylphenyl)-3-phenyl-5H-furan-2-one KS-00000XKS AB00052090_09 MK 0966 AN-25306 MLS000759440 BSPBio_002705 NC00132 Ceoxx NSC-720256 D05VLS refecoxib Spectrum_000119 TRM-201 ZB000656 SMR000466331 Rofecoxib (Vioxx) GTPL2893 HMS3651F16 2(5H)-Furanone, 4-[4-(methylsulfonyl)phenyl]-3-phenyl- KBio1_001709 3-phenyl-4-[4-(methylsulfonyl)phenyl]-2(5H)-furanone KBio3_002825 4-[4-(methylsulfonyl)phenyl]-3-phenylfuran-2(5H)-one LS-70511 AB07701 MK 996 BCP03619 MLS001424113 Cahill May Roberts brand of rofecoxib NCGC00095118-03 CHEMBL122 NSC758705 DSSTox_CID_3567 SR-01000762904-5 Vioxx SAM001246617 SPECTRUM1504235 DTXSID2023567 RT-016235 HMS2089H20 0QTW8Z7MCR HY-17372 3-(4-methanesulfonylphenyl)-2-phenyl-2-buten-4-olide KBio2_003127 4-(4-METHANESULFONYL-PHENYL)-3-PHENYL-5H-FURAN-2-ONE KBioSS_000559 AB00052090-06 Merck Frosst brandof rofecoxib AJ-08299 MK0966 BRD-K21733600-001-02-6 MolPort-006-817-786 CCRIS 8967 NCGC00095118-08 CS-0997 Q-201676 SW219668-1 Vioxx Dolor SC-17320 Spectrum4_000631 FT-0081390 HMS3371P11 2(5H)-Furanone, 4-(4-(methylsulfonyl)phenyl)-3-phenyl- Jsp003237 3-Phenyl-4-(4-(methylsulfonyl)phenyl))-2(5H)-furanone KBio2_007481 4-(p-(Methylsulfonyl)phenyl)-3-phenyl-2(5H)-furanone KS-1107 AB00052090_10 MK 0996 ANW-71936 MLS001165770 C07590 NCGC00095118-01 Ceoxx (TN) NSC-758705 DB00533 SR-01000762904 UNII-0QTW8Z7MCR ZINC7455 RZJQGNCSTQAWON-UHFFFAOYSA-N SPBio_000492 Rofecoxib [USAN:INN:BAN] HMS1922H11 HMS3713B07 KBio2_000559 4-(4-(Methylsulfonyl)phenyl)-3-phenyl-2(5H)-furanone KBioGR_001242 544684-93-7 MCULE-4806636118 AC-28318 MK-0966 BDBM22369 MLS006010091 CAS-162011-90-7 NCGC00095118-04 cMAP_000024 Pharmakon1600-01504235 DSSTox_GSID_23567 ST2410970 Vioxx (TN) SB19518 Spectrum2_000446 EBD34785 HMS2093E04 162011-90-7 I01-1042 3-(4-methylsulfonylphenyl)-4-phenyl-2H-furan-5-one KBio2_004913 4-(4-methanesulfonylphenyl)-3-phenyl-2,5-dihydrofuran-2-one KBioSS_002348 AB00052090-08 Merck Sharp & Dhome brand of rofecoxib AKOS000280931 MK966 BRD-K21733600-001-06-7 MSD brand of rofecoxib Ceeoxx (TN) NCI60_041175 D00568 R0206 Tox21_111430 Vioxx; 4-[4-(Methylsulfonyl)phenyl]-3-phenylfuran-2(5H)-one SCHEMBL3050 Spectrum5_001598 Rofecoxib (JAN/USAN/INN) FT-0631192 HMS3393G16 2(5H)-Furanone, 4-[4-(methyl-sulfonyl)phenyl]-3-phenyl- K-5064 3-Phenyl-4-(4-(Methylsulfonyl)Phenyl)-2-(5H)-Furanone KBio3_002205 4-[4-(methylsulfonyl)phenyl]-3-phenyl-2(5H)-furanone L000912 AB0012045 MK 966 AOB6956 MLS001195623 C17H14O4S NCGC00095118-02 CHEBI:8887 NSC720256 DivK1c_006765 SR-01000762904-3 VA11689 s3043 SpecPlus_000669 DSSTox_RID_77084 rofecoxibum HMS2051G16 011R907 HSDB 7262 3-(4-methanesulfonyl-phenyl)-2-phenyl-2-buten-4-olide KBio2_002345 4-(4-(Methylsulfonyl)phenyl)-3-phenylfuran-2(5H)-one KBioGR_002345 A810324 Merck brand of rofecoxib AC1L1JL6 MK-966 BIDD:GT0399 MolPort-000-883-878 CCG-40253 NCGC00095118-05 CPD000466331 PubChem15028 STK635144 Vioxx (trademark) SBI-0206774.P001 Spectrum3_001153 [ Show all ]
Inchi Key	RZJQGNCSTQAWON-UHFFFAOYSA-N
Inchi ID	InChI=1S/C17H14O4S/c1-22(19,20)14-9-7-12(8-10-14)15-11-21-17(18)16(15)13-5-3-2-4-6-13/h2-10H,11H2,1H3
PubChem CID	5090
ChEMBL	N/A
IUPHAR	N/A
BindingDB	22369
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand satisfies Lipinski's rule of five.

Experimental Data

Parameter	Value	Reference	Database source
Ki	<10000.0 nM	http://pdsp.med.unc.edu/pdsp.php	PDSP

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