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	MLS000109722
Molecular formula	C15H19BrN2O
IUPAC name	N-(5-bromopyridin-2-yl)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxamide
Molecular weight	323.234
Hydrogen bond acceptor	2
Hydrogen bond donor	1
XlogP	3.7
Synonyms	AKOS017099688 cid_2883391 N-(5-bromopyridin-2-yl)-2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropanecarboxamide BIM-0043140.P001 STL356738 AC1MESLY N-(5-bromo-2-pyridinyl)-2,2-dimethyl-3-(2-methylprop-1-enyl)-1-cyclopropanecarboxamide BAS 00728538 HMS2309H09 N-(5-bromopyridin-2-yl)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxamide CBMicro_043102 MolPort-001-015-072 AKOS000639937 CHEMBL1443192 N-(5-bromo-2-pyridyl)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarboxamide BDBM37503 MCULE-4945022765 SMR000105661 412940-93-3 CHEBI:105741 N-(5-bromanylpyridin-2-yl)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxamide [ Show all ]
Inchi Key	AXIVSTHBJFCRNV-UHFFFAOYSA-N
Inchi ID	InChI=1S/C15H19BrN2O/c1-9(2)7-11-13(15(11,3)4)14(19)18-12-6-5-10(16)8-17-12/h5-8,11,13H,1-4H3,(H,17,18,19)
PubChem CID	2883391
ChEMBL	CHEMBL1443192
IUPHAR	N/A
BindingDB	37503
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
16733	Neuropeptide S receptor	Q6W5P4	NPSR1	Homo sapiens (Human)	371
16734	Sphingosine 1-phosphate receptor 3	Q99500	S1PR3	Homo sapiens (Human)	378
16735	Thyrotropin receptor	P16473	TSHR	Homo sapiens (Human)	764

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