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	CHEMBL99518
Molecular formula	C15H24N6
IUPAC name	1-cyano-2-(cyclohexylmethyl)-3-[3-(1H-imidazol-5-yl)propyl]guanidine
Molecular weight	288.399
Hydrogen bond acceptor	3
Hydrogen bond donor	3
XlogP	2.4
Synonyms	N-Cyano-N'-[3-(1H-imidazol-4-yl)propyl]-N''-cyclohexylmethylguanidine BENZNUIXJBFMGY-UHFFFAOYSA-N N''''-cyano-N-(cyclohexylmethyl)-N''-[3-(1H-imidazol-4-yl)propyl]guanidine SCHEMBL7972670 N-Cyano-N'-[3-(1H-imidazol-4-yl)propyl]-N"-cyclohexylmethylguanidine BDBM50283876 SCHEMBL9009647 [ Show all ]
Inchi Key	BENZNUIXJBFMGY-UHFFFAOYSA-N
Inchi ID	InChI=1S/C15H24N6/c16-11-20-15(19-9-13-5-2-1-3-6-13)18-8-4-7-14-10-17-12-21-14/h10,12-13H,1-9H2,(H,17,21)(H2,18,19,20)
PubChem CID	44330463
ChEMBL	CHEMBL99518
IUPHAR	N/A
BindingDB	50283876
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
21758	Histamine H3 receptor	Q9JI35	HRH3	Cavia porcellus (Guinea pig)	445

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