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	5-hydroxytryptamine receptor 1A
Species	Rattus norvegicus (Rat)
Gene	Htr1a
Synonym	5-HT1A receptor 5-hydroxytryptamine (serotonin) receptor 1A, G protein-coupled 5-HT1A ADRB2RL1 ADRBRL1 5-HT-1A Gpcr18 Serotonin receptor 1A [ Show all ]
Disease	N/A for non-human GPCRs
Length	422
Amino acid sequence	MDVFSFGQGNNTTASQEPFGTGGNVTSISDVTFSYQVITSLLLGTLIFCAVLGNACVVAAIALERSLQNVANYLIGSLAVTDLMVSVLVLPMAALYQVLNKWTLGQVTCDLFIALDVLCCTSSILHLCAIALDRYWAITDPIDYVNKRTPRRAAALISLTWLIGFLISIPPMLGWRTPEDRSDPDACTISKDHGYTIYSTFGAFYIPLLLMLVLYGRIFRAARFRIRKTVRKVEKKGAGTSLGTSSAPPPKKSLNGQPGSGDWRRCAENRAVGTPCTNGAVRQGDDEATLEVIEVHRVGNSKEHLPLPSESGSNSYAPACLERKNERNAEAKRKMALARERKTVKTLGIIMGTFILCWLPFFIVALVLPFCESSCHMPALLGAIINWLGYSNSLLNPVIYAYFNKDFQNAFKKIIKCKFCRR
UniProt	P19327
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	CHEMBL273
IUPHAR	1
DrugBank	N/A

Ligand

Name	LEVOBUNOLOL
Molecular formula	C17H25NO3
IUPAC name	5-[(2S)-3-(tert-butylamino)-2-hydroxypropoxy]-3,4-dihydro-2H-naphthalen-1-one
Molecular weight	291.391
Hydrogen bond acceptor	4
Hydrogen bond donor	2
XlogP	2.4
Synonyms	Prestwick0_000847 W-6412A (-)-Bunolol API0003156 C-18293 CHEMBL1201237 GTPL570 Levobunololum Prestwick3_000847 ZINC3830339 1(2H)-Naphthalenone, 5-(3-((1,1-dimethylethyl)amino)-2-hydroxypropoxy)-3,4-dihydro-, (S)- AJ-45756 Betagan CAS-47141-41-3 l-Bunolol Liquifilm (TN) NCGC00016801-02 UNII-71QSY2UT3G component IXHBTMCLRNMKHZ-LBPRGKRZSA-N 5-[(2S)-3-(tert-butylamino)-2-hydroxypropoxy]-3,4-dihydro-2H-naphthalen-1-one Akbeta BRD-K31812033-003-03-7 CHEBI:6438 FT-0604397 Levobunolol HCl Prestwick1_000847 W-6421A (S)-5-(3-((1,1-dimethylethyl)amino)-2-hydroxypropoxy)-3,4-dihydro-1(2H)-naphthalenone AC1L21RP AX8246776 C07914 D00IUG IXHBTMCLRNMKHZ-LBPRGKRZSA-N Levobunololum [INN-Latin] SCHEMBL24095 47141-42-4 Ak-beta Betegan (TN) CC-29916 DB01210 LS-175034 NCGC00016801-03 UNII-G6317AOI7K 5-[(2S)-3-(tert-butylamino)-2-hydroxypropoxy]-3,4-dihydronaphthalen-1(2H)-one AKOS016012242 BSPBio_000833 G6317AOI7K Levobunolol [INN:BAN] Prestwick2_000847 W-7000A (S)-5-(3-(tert-Butylamino)-2-hydroxypropoxy)-3,4-dihydronaphthalen-1(2H)-one AC1Q6JRH beta-site CAS-27912-14-7 D08115 KB-211580 liquifilm NCGC00016801-01 SPBio_002754 5-[(2S)-3-(tert-butylamino)-2-hydroxypropoxy]-1,2,3,4-tetrahydronaphthalen-1-one AK-Beta (TN) BPBio1_000917 CCRIS 4375 DTXSID1043833 Levobunolol (INN) [ Show all ]
Inchi Key	IXHBTMCLRNMKHZ-LBPRGKRZSA-N
Inchi ID	InChI=1S/C17H25NO3/c1-17(2,3)18-10-12(19)11-21-16-9-5-6-13-14(16)7-4-8-15(13)20/h5-6,9,12,18-19H,4,7-8,10-11H2,1-3H3/t12-/m0/s1
PubChem CID	39468
ChEMBL	CHEMBL1201237
IUPHAR	570
BindingDB	N/A
DrugBank	DB01210
Structure SDF download
Lipinski's druglikeness	This ligand satisfies Lipinski's rule of five.

Experimental Data

Parameter	Value	Reference	Database source
IC50	2901.0 nM	DrugMatrix in vitro pharmacology data	ChEMBL
Ki	1658.0 nM	DrugMatrix in vitro pharmacology data	ChEMBL

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