Zhang Lab

National University of Singapore

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 ●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	Adenosine receptor A2b
Species	Bos taurus (Bovine)
Gene	ADORA2B
Synonym	N/A
Disease	N/A for non-human GPCRs
Length	332
Amino acid sequence	MPLEAQDAVYVALELALAALSVTGNVLVCAAVGTSSALQTPTNYFLVSLAAADVAVGLFAIPFAVTISLGFCTDFHSCLFLACFVLVLTQSSIFSLLAVAVDRYLAVRVPLRYKSLVTGARARGVIAALWVLAFGIGLTPFLGWNDRKIATNCTEPGDAATNVSCCLIRCLFENVVPMSYMVYFNFFGCVLPPLLIMLVIYVKIFLVACRQLQRTELMDHSRTVLQREIHAAKSLALIVGIFALCWLPVHTINCASLFQPTWAKVKPKWAINTAILLSHANSAVNPIVYAYRNRDFRYTFHKIISRYILCRTHILKSGEGQVGSQPTLQLGL
UniProt	Q1LZD0
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	N/A
IUPHAR	N/A
DrugBank	N/A

Ligand

Name	venlafaxine
Molecular formula	C17H27NO2
IUPAC name	1-[2-(dimethylamino)-1-(4-methoxyphenyl)ethyl]cyclohexan-1-ol
Molecular weight	277.408
Hydrogen bond acceptor	3
Hydrogen bond donor	1
XlogP	2.9
Synonyms	SPBio_000583 AX8023170 SR-01000762930 CAS_93413-69-5 Venlafaxin Cyclohexanol, 1-(2-(dimethylamino)-1-(4-methoxyphenyl)ethyl)-, (+-)- Venlafaxine [INN:BAN] DL-Venlafaxine Elafax HY-B0196 KBioSS_002151 NCGC00095109-01 NSC758676 AB1004809 AK116310 Spectrum2_000542 BRD-A51714012-001-02-3 ST24037045 CHEBI:9943 D,L-Venlafaxine Venlafaxinum [INN-Latin] DSSTox_RID_77175 HMS1922F05 KBio2_002151 MLS006011859 1-[2-(Dimethylamino)-1-(4-methoxyphenyl)ethyl]cyclohexanol NCGC00095109-04 AB00053751-08 PNVNVHUZROJLTJ-UHFFFAOYSA-N SCHEMBL35154 API0004581 Spectrum5_001516 C07187 Tox21_111425_1 CS-2129 Venlafaxine ER DB00285 WY-45655 Efectin HMS3714K11 KBio3_001877 N,N-dimethyl-2-(1-hydroxycyclohexyl)-2-(4-methoxyphenyl)ethylamine 1-{2-(dimethylamino)-1-[4-(methyloxy)phenyl]ethyl}cyclohexanol NCGC00095109-08 AB00053751_12 SpecPlus_000842 BC209117 SR-01000762930-3 CAS_99300-78-4 Venlafaxina Cyclohexanol, 1-(2-(dimethylamino)-1-(4-methoxyphenyl)ethyl)-, hydrochloride VenlafaxineXR DSSTox_CID_3737 FT-0642242 K700 LS-57095 1-(2-(dimethylamino)-1-(4-methoxyphenyl)ethyl)cyclohexanol NCGC00095109-02 93413-69-5 NSC_62923 AC-1547 AKOS005555049 Spectrum3_000989 BRD-A51714012-003-01-1 STK621394 venlafaxine (Effexor) D08670 Venlafexine DTXSID6023737 HMS2090F04 KBio2_004719 MolPort-003-666-534 1-[2-dimethylamino-1-(4-methoxylphenyl)ethyl]cyclohexanol NCGC00095109-05 AB00053751-10 SBI-0052740.P002 SMR002204138 AT-6375 Spectrum_001671 CAS-93413-69-5 Venflaxine EP CTK8F8921 Venlafaxine [BAN:INN] DivK1c_006938 Efectin (TN) HSDB 6699 KBioGR_001590 (RS)-1-[2-(dimethylamino)-1-(4-methoxyphenyl)ethyl]cyclohexanol N,N-dimethyl-2-(1-hydroxycyclohexyl)-2-(4-methoxyphenyl)ethylamine; 1-[2-dimethylamino-1-(4-methoxyphenyl)ethyl]cyclohexan-1-ol; 1-[(1R)-2-(Dimethylamino)-1-(4-methoxyphenyl)ethyl]cyclohexanol 413V695 NSC-758676 AB00053751_13 SPECTRUM1504171 BDBM82071 SR-01000762930-4 CCG-39577 Venlafaxina [INN-Spanish] Cyclohexanol, 1-[2-(dimethylamino)-1-(4-methoxyphenyl)ethyl]- Venlafaxinum DSSTox_GSID_23737 GTPL7321 KBio1_001882 MCULE-6632261838 1-[2-(dimethylamino)-1-(4-methoxyphenyl)ethyl]cyclohexan-1-ol NCGC00095109-03 99300-78-4 (hydrochloride) Pharmakon1600-01504171 AC1L1KU8 AN-14846 Spectrum4_001115 BSPBio_002657 Tox21_111425 CHEMBL637 Venlafaxine (INN) D0P1UX Wy 45030 EC 618-944-2 HMS2093A12 KBio2_007287 N,N,O-Didesmethylvenlafaxine 1-[2-dimethylamino-1-(4-methoxyphenyl)ethyl]cyclohexan-1-ol NCGC00095109-06 AB00053751-11 SC-25322 [ Show all ]
Inchi Key	PNVNVHUZROJLTJ-UHFFFAOYSA-N
Inchi ID	InChI=1S/C17H27NO2/c1-18(2)13-16(17(19)11-5-4-6-12-17)14-7-9-15(20-3)10-8-14/h7-10,16,19H,4-6,11-13H2,1-3H3
PubChem CID	5656
ChEMBL	CHEMBL637
IUPHAR	N/A
BindingDB	82071
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	1000.0 nM	PMID11750180	BindingDB

zhanglabzhanggroup.org | +65-6601-1241 | Computing 1, 13 Computing Drive, Singapore 117417