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	CHEMBL343173
Molecular formula	C30H29FN4O
IUPAC name	N-[(4-carbamimidoylphenyl)methyl]-2-[2-fluoro-6-phenyl-3-(2-phenylethylamino)phenyl]acetamide
Molecular weight	480.587
Hydrogen bond acceptor	4
Hydrogen bond donor	4
XlogP	5.3
Synonyms	N-[(4-carbamimidoylphenyl)methyl]-2-{2-fluoro-6-phenyl-3-[(2-phenylethyl)amino]phenyl}acetamide N-{4-[Amino(imino)methyl]benzyl}-2-{3-fluoro-4-[(2-phenylethyl)amino]-1,1-biphenyl-2-yl}acetamide Substituted Benzene Analog 50a BDBM14595
Inchi Key	AQUBGXSYJSSYPL-UHFFFAOYSA-N
Inchi ID	InChI=1S/C30H29FN4O/c31-29-26(19-28(36)35-20-22-11-13-24(14-12-22)30(32)33)25(23-9-5-2-6-10-23)15-16-27(29)34-18-17-21-7-3-1-4-8-21/h1-16,34H,17-20H2,(H3,32,33)(H,35,36)
PubChem CID	11059896
ChEMBL	CHEMBL343173
IUPHAR	N/A
BindingDB	N/A
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand has a partition coefficient log P greater than 5.

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
12105	Alpha-1B adrenergic receptor	P35368	ADRA1B	Homo sapiens (Human)	520

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