Zhang Lab

University of Michigan

Home Research COVID-19 Services Publications People Teaching Job Opening News Forum Lab Only

Online Services

●I-TASSER ●I-TASSER-MTD ●C-I-TASSER ●CR-I-TASSER ●QUARK ●C-QUARK ●LOMETS ●MUSTER ●CEthreader ●SEGMER ●DeepFold ●DeepFoldRNA ●FoldDesign ●COFACTOR ●COACH ●MetaGO ●TripletGO ●IonCom ●FG-MD ●ModRefiner ●REMO ●DEMO ●DEMO-EM ●DMFold ●SPRING ●COTH ●Threpp ●PEPPI ●BSpred ●ANGLOR ●EDock ●BSP-SLIM ●SAXSTER ●FUpred ●ThreaDom ●ThreaDomEx ●EvoDesign ●BindProf ●BindProfX ●SSIPe ●GPCR-I-TASSER ●MAGELLAN ●ResQ ●STRUM ●DAMpred

●TM-score ●TM-align ●US-align ●MM-align ●RNA-align ●NW-align ●LS-align ●EDTSurf ●MVP ●MVP-Fit ●SPICKER ●HAAD ●PSSpred ●3DRobot ●MR-REX ●I-TASSER-MR ●SVMSEQ ●NeBcon ●ResPRE ●TripletRes ●DeepPotential ●WDL-RF ●ATPbind ●DockRMSD ●DeepMSA ●FASPR ●EM-Refiner ●GPU-I-TASSER

●BioLiP ●E. coli ●GLASS ●GPCR-HGmod ●GPCR-RD ●GPCR-EXP ●Tara-3D ●TM-fold ●DECOYS ●POTENTIAL ●RW/RWplus ●EvoEF ●HPSF ●THE-DB ●ADDRESS ●Alpaca-Antibody ●CASP7 ●CASP8 ●CASP9 ●CASP10 ●CASP11 ●CASP12 ●CASP13 ●CASP14

GLASS

You can:

Go to the GPCR, ligand, or experimental data tables.
Go to the experimental data table for text mining information in PubMed ID column.
Go to the GPCR page and check other ligands which interact with it.
Go to the ligand page and check other GPCRs which it interacts with.
Go back to previous page.

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	4506-71-2
Molecular formula	C11H15NO2S
IUPAC name	ethyl 2-amino-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
Molecular weight	225.306
Hydrogen bond acceptor	4
Hydrogen bond donor	1
XlogP	3.3
Synonyms	Benzo[b]thiophene-3-carboxylicacid, 2-amino-4,5,6,7-tetrahydro-, ethyl ester CJ-00202 Ethyl 2-amino-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate # Ethyl 2-amino-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxylate, 99% InChI=1/C11H15NO2S/c1-2-14-11(13)9-7-5-3-4-6-8(7)15-10(9)12/h2-6,12H2,1H3 KB-99904 2-amino-3-ethoxycarbonyl-thienocyclohexane MolPort-000-147-850 3-Benzo[b]thiophenecarboxylic acid, 2-amino-4,5,6,7-hexahydro-, ethyl ester RP27597 AC1Q336S Z7220 ANW-30207 CCG-241304 DTXSID60196372 Ethyl 2-amino-4,5,6,7-tetrahydrobenzo(b)thiophene-3-carboxylate F1443-4671 J-640136 Maybridge1_003467 2-amino-4,5,6,7-tetrahydrobenzo(b)thiophene-3-carboxylic acid ethyl ester NSC-99005 506A712 SCHEMBL133642 ACMC-209k0h ZINC35815 BBL008130 ethyl 2-amino-4, 5, 6, 7-tetrahydrobenzothiophene-3-carboxylate Ethyl 2-amino-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxylate HMS551F13 K-8998 2-Amino-3-carbethoxy-4,5-tetramethylenethiophene MFCD00005862 2-Amino-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxylic Acid Ethyl Ester Oprea1_385635 AC1L2UUF STK078621 AKOS000103701 Benzo[b]thiophene-3-carboxylic acid, 2-amino-4,5,6,7-tetrahydro-, ethyl ester BIDD:GT0558 CS-0028339 ethyl 2-amino-4,5,6,7-tetrahydro-1-benzo[b]thiophene-3-carboxylate ethyl-2-amino-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxylate J-507811 KS-000010HM 2-amino-4,5,6,7-tetrahydro-benzo[b] thiophene-3-carboxylic acid ethyl ester NCIOpen2_006663 SBB000654 AC1Q336T ZB000975 ARONIS017607 CDYVTVLXEWMCHU-UHFFFAOYSA- EINECS 224-823-1 ethyl 2-amino-4,5,6,7-tetrahydrobenzothiophene-3-carboxylate FT-0635332 J-800140 MCULE-3663812856 2-Amino-4,5,6,7-tetrahydrobenzothiophene-3-carboxylic acid ethyl ester NSC99005 A4137/0176368 SMR000068930 AE-641/01968005 {Benzo[b]thiophene-3-carboxylic} acid, 2-amino-4,5,6,7-tetrahydro-, ethyl ester BCP06404 CHEMBL338479 Ethyl 2-amino-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate Ethyl 2-amino-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxylate, 97% I14-16661 KB-19810 2-Amino-3-ethoxycarbonyl-4,5-tetramethylenethiophene MLS000052973 2-MEtene-3-quinuclidinone HCl dihydrate RP13014 AC1Q336R TR-017192 ALBB-001596 Benzo[b]thiophene-3-carboxylic acid,5,6,7-tetrahydro-, ethyl ester CBDivE_002175 CTK4I8613 ethyl 2-amino-4,5,6,7-tetrahydrobenzo(b)-thiophene-3-carboxylate ethyl2-amino-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxylate J-520690 KS-000049ZI 2-Amino-4,5,6,7-tetrahydro-benzo[b]thiophene-3-carboxylic acid ethyl ester NSC 99005 SC-23795 AC1Q64EG ZERO/004885 BB 0217945 CDYVTVLXEWMCHU-UHFFFAOYSA-N EN300-03921 ETHYL 2-AMINO-4,5,6,7-TETRAHYDROBENZO[B]THIOPHENE- HMS2383J08 JSPY-st000124 11L-717 methylaminotetrahydrobenzothiophenecarboxylate 2-Amino-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxylic acid ethyl Oprea1_038403 AB0055862 ST005596 AJ-08639 BDBM50202527 [ Show all ]
Inchi Key	CDYVTVLXEWMCHU-UHFFFAOYSA-N
Inchi ID	InChI=1S/C11H15NO2S/c1-2-14-11(13)9-7-5-3-4-6-8(7)15-10(9)12/h2-6,12H2,1H3
PubChem CID	78262
ChEMBL	CHEMBL338479
IUPHAR	N/A
BindingDB	50202527
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand satisfies Lipinski's rule of five.

Experimental Data

Parameter	Value	Reference	Database source
Inhibition	<50.0 %	PMID27448919	ChEMBL
Ki	<10000.0 nM	PMID27448919	BindingDB,ChEMBL

zhanglabzhanggroup.org | (734) 647-1549 | 100 Washtenaw Avenue, Ann Arbor, MI 48109-2218