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	CHEMBL3770342
Molecular formula	C14H18BrN5
IUPAC name	4-N-(3-bromophenyl)-1,3,5-triazaspiro[5.5]undeca-1,4-diene-2,4-diamine
Molecular weight	336.237
Hydrogen bond acceptor	2
Hydrogen bond donor	3
XlogP	2.3
Synonyms	BDBM50148831 J3.612.211K N'-(3-Bromophenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine SCHEMBL17196716
Inchi Key	DDIYHVZHGLOJAJ-UHFFFAOYSA-N
Inchi ID	InChI=1S/C14H18BrN5/c15-10-5-4-6-11(9-10)17-13-18-12(16)19-14(20-13)7-2-1-3-8-14/h4-6,9H,1-3,7-8H2,(H4,16,17,18,19,20)
PubChem CID	118464420
ChEMBL	CHEMBL3770342
IUPHAR	N/A
BindingDB	50148831
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
523214	5-hydroxytryptamine receptor 1A	P08908	HTR1A	Homo sapiens (Human)	422
523213	5-hydroxytryptamine receptor 1B	P28222	HTR1B	Homo sapiens (Human)	390
523217	5-hydroxytryptamine receptor 1D	P28221	HTR1D	Homo sapiens (Human)	377
523215	5-hydroxytryptamine receptor 1E	P28566	HTR1E	Homo sapiens (Human)	365
523209	5-hydroxytryptamine receptor 2A	P28223	HTR2A	Homo sapiens (Human)	471
523210	5-hydroxytryptamine receptor 2B	P41595	HTR2B	Homo sapiens (Human)	481
523211	5-hydroxytryptamine receptor 2C	P28335	HTR2C	Homo sapiens (Human)	458
523216	5-hydroxytryptamine receptor 5A	P47898	HTR5A	Homo sapiens (Human)	357
523212	5-hydroxytryptamine receptor 6	P50406	HTR6	Homo sapiens (Human)	440
523208	5-hydroxytryptamine receptor 7	P34969	HTR7	Homo sapiens (Human)	479

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