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	CHEMBL3577310
Molecular formula	C32H34N4O4
IUPAC name	(3S,5R)-3-(4-aminobutyl)-1-[2-(4-hydroxyphenyl)ethyl]-2-oxo-5-(4-phenylphenyl)-3,4,5,6-tetrahydropyrrolo[3,2-e][1,4]diazepine-7-carboxylic acid
Molecular weight	538.648
Hydrogen bond acceptor	6
Hydrogen bond donor	5
XlogP	1.9
Synonyms	J3.583.494J (3S,5R)-5-(1,1'-Biphenyl-4-yl)-3-(4-aminobutyl)-1-(4-hydroxyphenethyl)-2-oxo-1,2,3,4,5,6-hexahydropyrrolo[3,2-e][1,4]diazepine-7-carboxylic acid BDBM50089666
Inchi Key	DUNUPTQBHCOSBR-LITSAYRRSA-N
Inchi ID	InChI=1S/C32H34N4O4/c33-18-5-4-8-26-31(38)36(19-17-21-9-15-25(37)16-10-21)28-20-27(32(39)40)35-30(28)29(34-26)24-13-11-23(12-14-24)22-6-2-1-3-7-22/h1-3,6-7,9-16,20,26,29,34-35,37H,4-5,8,17-19,33H2,(H,39,40)/t26-,29+/m0/s1
PubChem CID	122177634
ChEMBL	CHEMBL3577310
IUPHAR	N/A
BindingDB	50089666
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand is heavier than 500 daltons.

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
471464	Urotensin-2 receptor	P49684	Uts2r	Rattus norvegicus (Rat)	386
471465	Urotensin-2 receptor	Q9UKP6	UTS2R	Homo sapiens (Human)	389

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