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	CHEMBL394588
Molecular formula	C84H140N28O21
IUPAC name	(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3R)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-phenylpropanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]propanoyl]amino]-5-carbamimidamidopentanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]-2-propylpentanoyl]amino]-5-carbamimidamidopentanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]pentanediamide
Molecular weight	1878.22
Hydrogen bond acceptor	26
Hydrogen bond donor	30
XlogP	-6.6
Synonyms	N/A
Inchi Key	JENNWJUBRFQDHR-OGOMZNDHSA-N
Inchi ID	InChI=1S/C84H140N28O21/c1-8-32-84(33-9-2,81(133)110-57(29-21-37-96-83(93)94)75(127)106-54(26-16-18-34-85)73(125)108-58(38-46(3)4)76(128)101-48(6)70(122)107-60(41-63(89)116)77(129)103-53(68(90)120)30-31-62(88)115)112-79(131)61(45-113)109-74(126)55(27-17-19-35-86)105-72(124)56(28-20-36-95-82(91)92)104-69(121)47(5)100-65(118)44-99-80(132)67(49(7)114)111-78(130)59(40-51-24-14-11-15-25-51)102-66(119)43-97-64(117)42-98-71(123)52(87)39-50-22-12-10-13-23-50/h10-15,22-25,46-49,52-61,67,113-114H,8-9,16-21,26-45,85-87H2,1-7H3,(H2,88,115)(H2,89,116)(H2,90,120)(H,97,117)(H,98,123)(H,99,132)(H,100,118)(H,101,128)(H,102,119)(H,103,129)(H,104,121)(H,105,124)(H,106,127)(H,107,122)(H,108,125)(H,109,126)(H,110,133)(H,111,130)(H,112,131)(H4,91,92,95)(H4,93,94,96)/t47-,48-,49+,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,67-/m0/s1
PubChem CID	44430607
ChEMBL	CHEMBL394588
IUPHAR	N/A
BindingDB	N/A
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
149023	Nociceptin receptor	P35377	Oprl1	Mus musculus (Mouse)	367

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