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	Alpha-2A adrenergic receptor
Species	Homo sapiens (Human)
Gene	ADRA2A
Synonym	alpha2D alpha2A-AR alpha2A-adrenoceptor alpha2A-adrenergic receptor alpha2A Alpha-2AAR Adra-2 Adra-2a ADRA2 ADRA2R Adrenergic alpha 2A receptor adrenergic receptor Alpha-2 adrenergic receptor subtype C10 Alpha-2A adrenoceptor Alpha-2A adrenoreceptor [ Show all ]
Disease	Attention deficit hyperactivity disorder Sexual dysfunction Pain
Length	450
Amino acid sequence	MGSLQPDAGNASWNGTEAPGGGARATPYSLQVTLTLVCLAGLLMLLTVFGNVLVIIAVFTSRALKAPQNLFLVSLASADILVATLVIPFSLANEVMGYWYFGKAWCEIYLALDVLFCTSSIVHLCAISLDRYWSITQAIEYNLKRTPRRIKAIIITVWVISAVISFPPLISIEKKGGGGGPQPAEPRCEINDQKWYVISSCIGSFFAPCLIMILVYVRIYQIAKRRTRVPPSRRGPDAVAAPPGGTERRPNGLGPERSAGPGGAEAEPLPTQLNGAPGEPAPAGPRDTDALDLEESSSSDHAERPPGPRRPERGPRGKGKARASQVKPGDSLPRRGPGATGIGTPAAGPGEERVGAAKASRWRGRQNREKRFTFVLAVVIGVFVVCWFPFFFTYTLTAVGCSVPRTLFKFFFWFGYCNSSLNPVIYTIFNHDFRRAFKKILCRGDRKRIV
UniProt	P08913
Protein Data Bank	N/A
GPCR-HGmod model	P08913
3D structure model	This predicted structure model is from GPCR-EXP P08913.
BioLiP	N/A
Therapeutic Target Database	T11448
ChEMBL	CHEMBL1867
IUPHAR	25
DrugBank	BE0000289

Ligand

Name	butenafine
Molecular formula	C23H27N
IUPAC name	1-(4-tert-butylphenyl)-N-methyl-N-(naphthalen-1-ylmethyl)methanamine
Molecular weight	317.476
Hydrogen bond acceptor	1
Hydrogen bond donor	0
XlogP	6.3
Synonyms	C08067 D07596 DTXSID7040657 KBio2_004601 Mentax-TC N-p-tert-Butylbenzyl-N-methyl-1-naphthalenemethylamine 1-(4-tert-butylphenyl)-N-methyl-N-(1-naphthylmethyl)methanamine Spectrum_001553 91Y494NL0X VA10450 AN-34252 CC-25279 DivK1c_007016 HMS2089O04 KP 363 N-(4-tert-Butylbenzyl)-N-methyl-1-naphthylmethylamin NCGC00159511-04 1-Naphthalenemethanamine,N-[[4-(1,1-dimethylethyl)phenyl]methyl]-N-methyl- SR-05000001448-2 AB0013406 [(4-tert-butylphenyl)methyl](methyl)(naphthalen-1-ylmethyl)amine BDBM50436713 Butenafine [INN] Butop (TN) CHEMBL990 DSSTox_GSID_40657 KBio1_001960 Mentax N-4-tert-butylbenzyl-N-methyl-1-naphthalene methylamine hydrochloride (4-tert-Butyl-benzyl)-methyl-naphthalen-1-ylmethyl-amine SCHEMBL65526 4-tert-Butylbenzyl(methyl)(1-naphthalenemethyl)amine;4-tert-Butylbenzyl(methyl)(1-naphthalenemethyl)amine Tox21_111729_1 AC1L1DS8 Butenafina C23H27N D0B4DC FT-0631018 KBio2_007169 MolPort-002-885-811 NCGC00159511-02 1-(4-tert-butylphenyl)-N-methyl-N-(naphthalen-1-ylmethyl)methanamine SR-05000001448 AB00053744-02 X5950 API0001791 Butenafine (INN) CHEBI:3238 DL-101 I06-0093 KP-363\|\|\|Mentax\|\|\|1-(4-tert-Butylphenyl)-N-methyl-N-(naphthalen-1-ylmethyl)methanamine N-(4-tert-Butylbenzyl)-n-methyl-1-naphthylmethylamine RT-011833 101828-21-1 Tox21 111729 ABJKWBDEJIDSJZ-UHFFFAOYSA-N BIDD:GT0236 Butenafinum C-19529 CTK8E8391 DSSTox_RID_79525 KBio2_002033 Mentax (TN) N-methyl-N-(4'-t-butylbenzyl)-1-naphthylmethylamine (4-tert-butylphenyl)-N-methyl-N-(naphthalen-1-ylmethyl)methanamine SpecPlus_000920 828B211 UNII-91Y494NL0X AKOS015894905 Butenafina [INN-Spanish] CAS-101828-21-1 DB01091 H989 KBioSS_002033 N-(4-tert-butylbenzyl)-N-methyl-1-(naphthalen-1-yl)methanamine NCGC00159511-03 1-(4-tert-butylphenyl)-N-methyl-N-(naphthalen-1-ylmethyl)methanamine; Butenafin SR-05000001448-1 AB00053744_03 ZINC1530975 AS-13357 Butenafine [INN:BAN] DSSTox_CID_20657 J-000500 LS-171795 N-(p-tert-Butylbenzyl)-N-methyl-1-naphthalenemethylamine SC-17331 4-tert-butylbenzyl(methyl)(1-naphthalenemethyl)amine Tox21_111729 AC-13296 Butenafin Butenafinum [INN-Latin] [ Show all ]
Inchi Key	ABJKWBDEJIDSJZ-UHFFFAOYSA-N
Inchi ID	InChI=1S/C23H27N/c1-23(2,3)21-14-12-18(13-15-21)16-24(4)17-20-10-7-9-19-8-5-6-11-22(19)20/h5-15H,16-17H2,1-4H3
PubChem CID	2484
ChEMBL	CHEMBL990
IUPHAR	N/A
BindingDB	N/A
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand has a partition coefficient log P greater than 5.

Experimental Data

Parameter	Value	Reference	Database source
IC50	3644.3 nM	DrugMatrix in vitro pharmacology data	ChEMBL
Ki	1366.6 nM	DrugMatrix in vitro pharmacology data	ChEMBL

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