Home Research Services Publications People Teaching Job Opening Facilities News Forum Lab Only
Online Services

I-TASSER QUARK LOMETS COACH COFACTOR MetaGO MUSTER SEGMER FG-MD ModRefiner REMO DEMO SPRING COTH BSpred SVMSEQ ANGLOR BSP-SLIM SAXSTER ThreaDom ThreaDomEx EvoDesign GPCR-I-TASSER BindProf BindProfX ResQ IonCom STRUM DAMpred

TM-score TM-align MM-align RNA-align NW-align LS-align EDTSurf MVP MVP-Fit SPICKER HAAD PSSpred 3DRobot MR-REX I-TASSER-MR NeBcon WDL-RF ATPbind DockRMSD

BioLiP E. coli GLASS GPCR-HGmod GPCR-RD GPCR-EXP TM-fold DECOYS POTENTIAL RW/RWplus HPSF THE-DB CASP7 CASP8 CASP9 CASP10 CASP11 CASP12 CASP13

You can:

Ligand

NameCHEMBL414963
Molecular formulaC62H104N22O14
IUPAC name(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-(4-methylphenyl)propyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanamide
Molecular weight1381.65
Hydrogen bond acceptor20
Hydrogen bond donor22
XlogP-6.3
SynonymsN/A
Inchi KeyMVVASLBYFFXKLS-NQVOXGLYSA-N
Inchi IDInChI=1S/C62H104N22O14/c1-35-20-22-40(23-21-35)28-41(65)30-71-31-48(87)74-32-50(89)78-46(29-39-14-6-5-7-15-39)58(96)84-51(38(4)86)60(98)75-33-49(88)76-36(2)53(91)80-45(19-13-27-73-62(69)70)56(94)82-43(17-9-11-25-64)57(95)83-47(34-85)59(97)77-37(3)54(92)81-44(18-12-26-72-61(67)68)55(93)79-42(52(66)90)16-8-10-24-63/h5-7,14-15,20-23,36-38,41-47,51,71,85-86H,8-13,16-19,24-34,63-65H2,1-4H3,(H2,66,90)(H,74,87)(H,75,98)(H,76,88)(H,77,97)(H,78,89)(H,79,93)(H,80,91)(H,81,92)(H,82,94)(H,83,95)(H,84,96)(H4,67,68,72)(H4,69,70,73)/t36-,37-,38+,41-,42-,43-,44-,45-,46-,47-,51-/m0/s1
PubChem CID10534514
ChEMBLCHEMBL414963
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
215445Nociceptin receptorP35377Oprl1Mus musculus (Mouse)367

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