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	CHEMBL213886
Molecular formula	C15H18ClN3
IUPAC name	N-[(4-chlorophenyl)methyl]-2-[(1S,2R)-2-(1H-imidazol-5-yl)cyclopropyl]ethanamine
Molecular weight	275.78
Hydrogen bond acceptor	2
Hydrogen bond donor	2
XlogP	2.6
Synonyms	(1R,2S)-trans-2-[2-(4-chlorobenzylamino)ethyl]-1-(1H-imidazol-4-yl)cyclopropane BDBM50194205 (1S)-N-(4-Chlorobenzyl)-2alpha-(1H-imidazole-5-yl)cyclopropane-1beta-ethanamine
Inchi Key	BOQXUEKBVIXPKQ-TZMCWYRMSA-N
Inchi ID	InChI=1S/C15H18ClN3/c16-13-3-1-11(2-4-13)8-17-6-5-12-7-14(12)15-9-18-10-19-15/h1-4,9-10,12,14,17H,5-8H2,(H,18,19)/t12-,14-/m1/s1
PubChem CID	16082828
ChEMBL	CHEMBL213886
IUPHAR	N/A
BindingDB	50194205
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
29057	Histamine H1 receptor	P35367	HRH1	Homo sapiens (Human)	487
29056	Histamine H2 receptor	P25021	HRH2	Homo sapiens (Human)	359
29055	Histamine H3 receptor	Q9Y5N1	HRH3	Homo sapiens (Human)	445
29054	Histamine H4 receptor	Q9H3N8	HRH4	Homo sapiens (Human)	390

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