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	D07KNS
Molecular formula	C82H136N28O22
IUPAC name	(2S)-5-amino-2-[[(2S)-4-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-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]propanoyl]amino]-5-carbamimidamidopentanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoic acid
Molecular weight	1866.16
Hydrogen bond acceptor	28
Hydrogen bond donor	31
XlogP	-10.5
Synonyms	N/A
Inchi Key	PODXIWAAMNUDTK-WBMOPDPASA-N
Inchi ID	InChI=1S/C82H136N28O22/c1-44(2)36-57(75(126)105-52(25-13-16-32-84)73(124)108-59(39-62(88)114)76(127)106-56(80(131)132)29-30-61(87)113)107-72(123)51(24-12-15-31-83)103-71(122)55(28-19-35-94-82(91)92)102-68(119)46(4)99-78(129)60(43-111)109-74(125)53(26-14-17-33-85)104-70(121)54(27-18-34-93-81(89)90)101-67(118)45(3)98-64(116)42-97-79(130)66(47(5)112)110-77(128)58(38-49-22-10-7-11-23-49)100-65(117)41-95-63(115)40-96-69(120)50(86)37-48-20-8-6-9-21-48/h6-11,20-23,44-47,50-60,66,111-112H,12-19,24-43,83-86H2,1-5H3,(H2,87,113)(H2,88,114)(H,95,115)(H,96,120)(H,97,130)(H,98,116)(H,99,129)(H,100,117)(H,101,118)(H,102,119)(H,103,122)(H,104,121)(H,105,126)(H,106,127)(H,107,123)(H,108,124)(H,109,125)(H,110,128)(H,131,132)(H4,89,90,93)(H4,91,92,94)/t45-,46-,47+,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,66-/m0/s1
PubChem CID	44588840
ChEMBL	CHEMBL503512
IUPHAR	N/A
BindingDB	50274463
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
264650	Nociceptin receptor	P35370	Oprl1	Rattus norvegicus (Rat)	367

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