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	CHEMBL3314219
Molecular formula	C58H78N16O12
IUPAC name	(2S)-2-[[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2R)-2-[[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-pyridin-4-ylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]carbamoylamino]-N-[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-[(N'-methylcarbamimidoyl)amino]-1-oxopentan-2-yl]-4-methylpentanamide
Molecular weight	1191.36
Hydrogen bond acceptor	15
Hydrogen bond donor	17
XlogP	0.2
Synonyms	BDBM50045502
Inchi Key	GQKVQVMOAYKSFZ-CBYTXAHFSA-N
Inchi ID	InChI=1S/C58H78N16O12/c1-32(2)25-44(52(81)66-42(15-10-22-64-57(61)62-4)51(80)67-43(49(60)78)29-37-30-65-41-14-9-8-13-39(37)41)71-58(86)74-73-55(84)46(27-34-11-6-5-7-12-34)69-54(83)47(31-75)70-56(85)48(33(3)76)72-53(82)45(28-36-20-23-63-24-21-36)68-50(79)40(59)26-35-16-18-38(77)19-17-35/h5-9,11-14,16-21,23-24,30,32-33,40,42-48,65,75-77H,10,15,22,25-29,31,59H2,1-4H3,(H2,60,78)(H,66,81)(H,67,80)(H,68,79)(H,69,83)(H,70,85)(H,72,82)(H,73,84)(H3,61,62,64)(H2,71,74,86)/t33-,40-,42+,43+,44+,45-,46+,47+,48+/m1/s1
PubChem CID	118707488
ChEMBL	CHEMBL3314219
IUPHAR	N/A
BindingDB	50045502
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand has more than 5 hydrogen bond donor. This ligand has more than 10 hydrogen bond acceptor. 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
445747	KiSS-1 receptor	Q969F8	KISS1R	Homo sapiens (Human)	398
445748	KiSS-1 receptor	Q924U1	Kiss1r	Rattus norvegicus (Rat)	396

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