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	CHEMBL119591
Molecular formula	C27H27N3O3
IUPAC name	N-[4-(5-acetamido-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]-2-methylbenzamide
Molecular weight	441.531
Hydrogen bond acceptor	3
Hydrogen bond donor	2
XlogP	3.8
Synonyms	N-[4-(5-Acetylamino-2,3,4,5-tetrahydro-benzo[b]azepine-1-carbonyl)-phenyl]-2-methyl-benzamide N-[4-[[[2,3,4,5-Tetrahydro-5-(acetylamino)-1H-1-benzazepin]-1-yl]carbonyl]phenyl]-2-methylbenzamide SCHEMBL7349118 BDBM50052938
Inchi Key	CZSKFSPXWDTUEY-UHFFFAOYSA-N
Inchi ID	InChI=1S/C27H27N3O3/c1-18-8-3-4-9-22(18)26(32)29-21-15-13-20(14-16-21)27(33)30-17-7-11-24(28-19(2)31)23-10-5-6-12-25(23)30/h3-6,8-10,12-16,24H,7,11,17H2,1-2H3,(H,28,31)(H,29,32)
PubChem CID	10527129
ChEMBL	CHEMBL119591
IUPHAR	N/A
BindingDB	50052938
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
54625	Vasopressin V1a receptor	P30560	Avpr1a	Rattus norvegicus (Rat)	424
54624	Vasopressin V2 receptor	Q00788	Avpr2	Rattus norvegicus (Rat)	371

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