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 ●DMFold ●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

NameCHEMBL219144
Molecular formulaC59H96N22O15
IUPAC name(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-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-(diaminomethylideneamino)pentanoyl]amino]pentanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]pentanamide
Molecular weight1353.56
Hydrogen bond acceptor20
Hydrogen bond donor22
XlogP-7.7
SynonymsN/A
Inchi KeySBHTXFNOFYZUNA-IECOIUDPSA-N
Inchi IDInChI=1S/C59H96N22O15/c1-32(73-45(85)30-72-57(96)47(34(3)83)81-55(94)42(27-36-16-8-5-9-17-36)75-46(86)29-70-44(84)28-71-51(90)37(62)26-35-14-6-4-7-15-35)49(88)77-41(21-13-25-69-59(66)67)53(92)79-39(19-11-23-61)54(93)80-43(31-82)56(95)74-33(2)50(89)78-40(20-12-24-68-58(64)65)52(91)76-38(48(63)87)18-10-22-60/h4-9,14-17,32-34,37-43,47,82-83H,10-13,18-31,60-62H2,1-3H3,(H2,63,87)(H,70,84)(H,71,90)(H,72,96)(H,73,85)(H,74,95)(H,75,86)(H,76,91)(H,77,88)(H,78,89)(H,79,92)(H,80,93)(H,81,94)(H4,64,65,68)(H4,66,67,69)/t32-,33-,34+,37-,38-,39-,40-,41-,42-,43-,47-/m0/s1
PubChem CID44414365
ChEMBLCHEMBL219144
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
310047Nociceptin receptorP35370Oprl1Rattus norvegicus (Rat)367

zhanglabzhanggroup.org | (734) 647-1549 | 100 Washtenaw Avenue, Ann Arbor, MI 48109-2218