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

NameCHEMBL3634925
Molecular formulaC62H90N20O13
IUPAC name(6S,9S,12R)-12-[[(2S)-2-[[2-[[2-[[(2S)-2-(benzylamino)-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-N-[(2S)-5-(diaminomethylideneamino)-1-[(2S)-2-[[(2S)-1,6-diamino-1-oxohexan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopentan-2-yl]-6-[3-(diaminomethylideneamino)propyl]-9-methyl-5,8,11,14-tetraoxo-1,4,7,10-tetrazacyclotetradecane-3-carboxamide
Molecular weight1323.53
Hydrogen bond acceptor17
Hydrogen bond donor18
XlogP-3.9
SynonymsBDBM50133254
Inchi KeyDVYBTAMPKHEDRC-GABXCANPSA-N
Inchi IDInChI=1S/C62H90N20O13/c1-36-53(88)78-42(18-10-26-69-61(65)66)55(90)81-47(58(93)79-43(19-11-27-70-62(67)68)60(95)82-28-12-20-48(82)59(94)77-41(52(64)87)17-8-9-25-63)33-72-49(84)31-46(56(91)75-36)80-57(92)45(30-37-13-4-2-5-14-37)76-51(86)35-73-50(85)34-74-54(89)44(29-38-21-23-40(83)24-22-38)71-32-39-15-6-3-7-16-39/h2-7,13-16,21-24,36,41-48,71,83H,8-12,17-20,25-35,63H2,1H3,(H2,64,87)(H,72,84)(H,73,85)(H,74,89)(H,75,91)(H,76,86)(H,77,94)(H,78,88)(H,79,93)(H,80,92)(H,81,90)(H4,65,66,69)(H4,67,68,70)/t36-,41-,42-,43-,44-,45-,46+,47?,48-/m0/s1
PubChem CID122196448
ChEMBLCHEMBL3634925
IUPHARN/A
BindingDB50133254
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: 2
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
471590Kappa-type opioid receptorP34975Oprk1Rattus norvegicus (Rat)380
471589Mu-type opioid receptorP33535Oprm1Rattus norvegicus (Rat)398

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