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	CHEMBL94917
Molecular formula	C29H35N5O7
IUPAC name	(3S)-4-amino-3-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoic acid
Molecular weight	565.627
Hydrogen bond acceptor	7
Hydrogen bond donor	6
XlogP	2.0
Synonyms	BDBM50026295 3-{2-[2-Benzyloxycarbonylamino-3-(1H-indol-3-yl)-propionylamino]-4-methyl-pentanoylamino}-succinamic acid
Inchi Key	ATSCMFOPMJPIJV-HJOGWXRNSA-N
Inchi ID	InChI=1S/C29H35N5O7/c1-17(2)12-23(27(38)32-22(26(30)37)14-25(35)36)33-28(39)24(13-19-15-31-21-11-7-6-10-20(19)21)34-29(40)41-16-18-8-4-3-5-9-18/h3-11,15,17,22-24,31H,12-14,16H2,1-2H3,(H2,30,37)(H,32,38)(H,33,39)(H,34,40)(H,35,36)/t22-,23-,24-/m0/s1
PubChem CID	44326908
ChEMBL	CHEMBL94917
IUPHAR	N/A
BindingDB	50026295
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand has more than 5 hydrogen bond donor. 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
14287	Gastrin/cholecystokinin type B receptor	P30553	Cckbr	Rattus norvegicus (Rat)	452
14286	Histamine H2 receptor	P25102	Hrh2	Rattus norvegicus (Rat)	358

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