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	CHEMBL436451
Molecular formula	C30H37N5O5
IUPAC name	2-[(2S,5S)-1-[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]-5-benzyl-3-oxopiperazin-2-yl]acetic acid
Molecular weight	547.656
Hydrogen bond acceptor	6
Hydrogen bond donor	5
XlogP	0.4
Synonyms	BDBM50284145 ((2S,5S)-1-{(S)-2-[(S)-2-Amino-3-(1H-indol-3-yl)-propionylamino]-4-methyl-pentanoyl}-5-benzyl-3-oxo-piperazin-2-yl)-acetic acid
Inchi Key	LEADELFIIAEUSL-WVADOKLZSA-N
Inchi ID	InChI=1S/C30H37N5O5/c1-18(2)12-25(34-28(38)23(31)14-20-16-32-24-11-7-6-10-22(20)24)30(40)35-17-21(13-19-8-4-3-5-9-19)33-29(39)26(35)15-27(36)37/h3-11,16,18,21,23,25-26,32H,12-15,17,31H2,1-2H3,(H,33,39)(H,34,38)(H,36,37)/t21-,23-,25-,26-/m0/s1
PubChem CID	44382619
ChEMBL	CHEMBL436451
IUPHAR	N/A
BindingDB	50284145
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
185140	Cholecystokinin receptor type A	O08786	Cckar	Mus musculus (Mouse)	436
185139	Gastrin/cholecystokinin type B receptor	P56481	Cckbr	Mus musculus (Mouse)	453

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