Zhang Lab

National University of Singapore

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

Online Services

●I-TASSER ●D-I-TASSER ●I-TASSER-MTD ●C-I-TASSER ●CR-I-TASSER ●QUARK ●C-QUARK ●D-QUARK ●DRfold ●DRfold2 ●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 ●TCRfinder

●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 ●DeepMSA2 ●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-1B adrenergic receptor
Species	Homo sapiens (Human)
Gene	ADRA1B
Synonym	alpha1B-adrenoceptor alpha1B-adrenergic receptor Alpha-1B adrenoreceptor Alpha-1B adrenoceptor alpha 1B-adrenoreceptor alpha 1B-adrenoceptor adrenergic receptor adrenergic alpha 1B receptor [ Show all ]
Disease	Psychiatric disorder Hypertension Exogenous obesity Attention deficit hyperactivity disorder
Length	520
Amino acid sequence	MNPDLDTGHNTSAPAHWGELKNANFTGPNQTSSNSTLPQLDITRAISVGLVLGAFILFAIVGNILVILSVACNRHLRTPTNYFIVNLAMADLLLSFTVLPFSAALEVLGYWVLGRIFCDIWAAVDVLCCTASILSLCAISIDRYIGVRYSLQYPTLVTRRKAILALLSVWVLSTVISIGPLLGWKEPAPNDDKECGVTEEPFYALFSSLGSFYIPLAVILVMYCRVYIVAKRTTKNLEAGVMKEMSNSKELTLRIHSKNFHEDTLSSTKAKGHNPRSSIAVKLFKFSREKKAAKTLGIVVGMFILCWLPFFIALPLGSLFSTLKPPDAVFKVVFWLGYFNSCLNPIIYPCSSKEFKRAFVRILGCQCRGRGRRRRRRRRRLGGCAYTYRPWTRGGSLERSQSRKDSLDDSGSCLSGSQRTLPSASPSPGYLGRGAPPPVELCAFPEWKAPGALLSLPAPEPPGRRGRHDSGPLFTFKLLTEPESPGTDGGASNGGCEAAADVANGQPGFKSNMPLAPGQF
UniProt	P35368
Protein Data Bank	N/A
GPCR-HGmod model	N/A
3D structure model	No available structures or models
BioLiP	N/A
Therapeutic Target Database	T29500
ChEMBL	CHEMBL232
IUPHAR	23
DrugBank	BE0000575

Ligand

Name	Rauwolscine
Molecular formula	C21H26N2O3
IUPAC name	methyl (1S,15S,18S,19S,20S)-18-hydroxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate
Molecular weight	354.45
Hydrogen bond acceptor	4
Hydrogen bond donor	2
XlogP	2.9
Synonyms	AKOS032948426 BSPBio_003221 D0Z7EA GTPL223 KBioGR_000938 methyl hydroxy[?]carboxylate Prestwick3_000577 Spectrum3_001761 T4LJ7LU45W 20-alpha-Yohimban-16-beta-carboxylic acid, 17-alpha-hydroxy-, methyl ester Yohimban-16-carboxylicacid, 17-hydroxy-, methyl ester, (16b,17a,20a)- BPBio1_000434 CHEBI:48562 DSSTox_GSID_45608 KBio1_000414 meso-Yohimbine NCGC00017260-06 SCHEMBL244514 Spectrum_001458 .alpha.-Yohimbine W1076 4CN-1422 AC1LD7LA BRD-K77474816-003-09-1 Corynanthidine EINECS 205-006-9 KBio2_007074 methyl (1S,15S,18S,19S,20S)-18-hydroxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate Prestwick1_000577 SPBio_002613 SR-01000075289-7 17-alpha-Hydroxy-20-alpha-yohimban-16-beta-carboxylic acid methyl ester Yohimban-16-carboxylic acid, 17-hydroxy-, methyl ester, (16beta,17alpha,20alpha)- (9CI) alpha-Yohimbine CAS-131-03-3 DivK1c_000414 IDI1_000414 KBioSS_001938 MolPort-002-513-616 Spectrum4_000319 Tox21_110811 20alpha-Yohimban-16beta-carboxylic acid, 17alpha-hydroxy-, methyl ester (8CI) ZINC3977785 BRD-K77474816-003-04-2 DSSTox_RID_81001 KBio2_001938 Mesoyohimbine NINDS_000414 SDCCGMLS-0066742.P001 SR-01000075289 131-03-3 Yohimban-16-carboxylic acid, 17-hydroxy-, methyl ester, (16-beta,17-alpha,20-alpha)- (9CI) AJ-47559 BSPBio_000394 D02MFI GTPL136 KBio3_002721 methyl 17alpha-hydroxy-20alpha-yohimban-16beta-carboxylate Prestwick2_000577 Spectrum2_000870 SR-01000075289-8 17alpha-hydroxy-20alpha-yohimban-16beta-carboxylic acid methyl ester Yohimban-16-carboxylic acid, 17-hydroxy-, methyl ester, (17alpha,20alpha)- [3H]rauwolscine BDBM50026636 CCG-205170 DSSTox_CID_25608 Isoyohimbine Lopac0_001093 NCGC00017260-05 Rauwolscine (6CI,7CI) Spectrum5_001121 UNII-T4LJ7LU45W BRD-K77474816-003-05-9 CHEMBL10347 DTXSID2045608 KBio2_004506 Methyl (16beta,17alpha,20alpha)-17-hydroxyyohimban-16-carboxylate Prestwick0_000577 SPBio_000919 SR-01000075289-6 yohimban-16-carboxylic acid, 17-hydroxy-, methyl ester, (16beta,17alpha,20alpha)- AB00514662 [ Show all ]
Inchi Key	BLGXFZZNTVWLAY-DIRVCLHFSA-N
Inchi ID	InChI=1S/C21H26N2O3/c1-26-21(25)19-15-10-17-20-14(13-4-2-3-5-16(13)22-20)8-9-23(17)11-12(15)6-7-18(19)24/h2-5,12,15,17-19,22,24H,6-11H2,1H3/t12-,15+,17+,18+,19+/m1/s1
PubChem CID	643606
ChEMBL	CHEMBL10347
IUPHAR	223, 136
BindingDB	50026636
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	0.6 nM	PMID7658428	BindingDB,ChEMBL
Ki	4.6 nM	PMID7658428	BindingDB,ChEMBL
Ki	2270.0 nM	PMID7562902	BindingDB,ChEMBL

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