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:

Check the ligand table for details.
Go to the GPCR list to see GPCRs with which this ligand interacts.
Go to the individual GPCR page for PubMed ID information by text mining.
Download a TSV version of all interaction data.
Go back to previous page.

Ligand

Name	CHEMBL2207637
Molecular formula	C25H31N3O
IUPAC name	1-[3-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]azulen-1-yl]-N,N-dimethylmethanamine
Molecular weight	389.543
Hydrogen bond acceptor	4
Hydrogen bond donor	0
XlogP	4.1
Synonyms	BDBM50401948
Inchi Key	HRHSURDPAJFNRA-UHFFFAOYSA-N
Inchi ID	InChI=1S/C25H31N3O/c1-26(2)18-20-17-21(23-10-6-4-5-9-22(20)23)19-27-13-15-28(16-14-27)24-11-7-8-12-25(24)29-3/h4-12,17H,13-16,18-19H2,1-3H3
PubChem CID	71456046
ChEMBL	CHEMBL2207637
IUPHAR	N/A
BindingDB	50401948
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand satisfies Lipinski's rule of five.

Known GPCRs

You can:

Click GLASS IDs to check the association information.
Click protein names to check details of the GPCRs.
Download a TSV version of all interaction information.

GLASS ID	Name	UniProt	Gene	Species	Length
122079	5-hydroxytryptamine receptor 2A	P50129	HTR2A	Sus scrofa (Pig)	470
122080	D(1A) dopamine receptor	P50130	DRD1	Sus scrofa (Pig)	446
122078	D(2) dopamine receptor	P14416	DRD2	Homo sapiens (Human)	443
122076	D(3) dopamine receptor	P35462	DRD3	Homo sapiens (Human)	400
525056	D(4) dopamine receptor	P21917	DRD4	Homo sapiens (Human)	467
122082	Histamine H1 receptor	P35367	HRH1	Homo sapiens (Human)	487
122083	Histamine H2 receptor	P25021	HRH2	Homo sapiens (Human)	359
122077	Histamine H3 receptor	Q9Y5N1	HRH3	Homo sapiens (Human)	445
122081	Histamine H4 receptor	Q9H3N8	HRH4	Homo sapiens (Human)	390

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