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

You can:

Ligand

NameCHEMBL263859
Molecular formulaC55H90N20O13
IUPAC name(2S)-6-amino-N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3R)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-phenylpropyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanamide
Molecular weight1239.45
Hydrogen bond acceptor18
Hydrogen bond donor20
XlogP-6.2
SynonymsN/A
Inchi KeyUMWCHKUELVHHII-GETCNPENSA-N
Inchi IDInChI=1S/C55H90N20O13/c1-31(68-43(79)29-67-53(88)45(33(3)77)75-51(86)40(25-35-16-8-5-9-17-35)70-44(80)28-66-42(78)27-63-26-36(57)24-34-14-6-4-7-15-34)47(82)72-39(20-13-23-65-55(61)62)49(84)73-38(18-10-11-21-56)50(85)74-41(30-76)52(87)69-32(2)48(83)71-37(46(58)81)19-12-22-64-54(59)60/h4-9,14-17,31-33,36-41,45,63,76-77H,10-13,18-30,56-57H2,1-3H3,(H2,58,81)(H,66,78)(H,67,88)(H,68,79)(H,69,87)(H,70,80)(H,71,83)(H,72,82)(H,73,84)(H,74,85)(H,75,86)(H4,59,60,64)(H4,61,62,65)/t31-,32-,33+,36-,37-,38-,39-,40-,41-,45-/m0/s1
PubChem CID10630193
ChEMBLCHEMBL263859
IUPHARN/A
BindingDBN/A
DrugBankN/A

Structure

SDF download

2D structure
Lipinski's druglikenessThis 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:

Total entries: 1
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
340577Nociceptin receptorP35377Oprl1Mus musculus (Mouse)367

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