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

NameBDBM50411363
Molecular formulaC83H140N32O21
IUPAC name(2S)-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-[[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]-2-methylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-4-oxobutanoyl]amino]pentanediamide
Molecular weight1922.24
Hydrogen bond acceptor28
Hydrogen bond donor31
XlogP-11.9
SynonymsN/A
Inchi KeyLBZMGFMIRYMDNB-ZJXZEEHCSA-N
Inchi IDInChI=1S/C83H140N32O21/c1-45(67(124)106-54(27-17-35-97-80(91)92)70(127)107-51(24-11-14-32-84)69(126)110-55(28-18-36-98-81(93)94)71(128)108-52(25-12-15-33-85)72(129)111-58(40-61(89)119)75(132)105-50(66(90)123)30-31-60(88)118)103-77(134)59(44-116)112-73(130)53(26-13-16-34-86)109-74(131)56(29-19-37-99-82(95)96)113-79(136)83(3,4)115-64(122)43-102-78(135)65(46(2)117)114-76(133)57(39-48-22-9-6-10-23-48)104-63(121)42-100-62(120)41-101-68(125)49(87)38-47-20-7-5-8-21-47/h5-10,20-23,45-46,49-59,65,116-117H,11-19,24-44,84-87H2,1-4H3,(H2,88,118)(H2,89,119)(H2,90,123)(H,100,120)(H,101,125)(H,102,135)(H,103,134)(H,104,121)(H,105,132)(H,106,124)(H,107,127)(H,108,128)(H,109,131)(H,110,126)(H,111,129)(H,112,130)(H,113,136)(H,114,133)(H,115,122)(H4,91,92,97)(H4,93,94,98)(H4,95,96,99)/t45-,46+,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,65-/m0/s1
PubChem CID91900401
ChEMBLCHEMBL269068
IUPHARN/A
BindingDB50411363
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: 7
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
183734Delta-type opioid receptorP41143OPRD1Homo sapiens (Human)372
183736Kappa-type opioid receptorP41145OPRK1Homo sapiens (Human)380
183739Mu-type opioid receptorP35372OPRM1Homo sapiens (Human)400
183733Nociceptin receptorP35377Oprl1Mus musculus (Mouse)367
183735Nociceptin receptorP41146OPRL1Homo sapiens (Human)370
183737Nociceptin receptorP47748OPRL1Cavia porcellus (Guinea pig)370
183738Nociceptin receptorP35370Oprl1Rattus norvegicus (Rat)367

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