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

NameCHEMBL415230
Molecular formulaC48H76N14O12S2
IUPAC name(10S,13S,16S,19S,22S)-13-(2-amino-2-oxoethyl)-N-[2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]-16-(3-amino-3-oxopropyl)-19-[(2S)-butan-2-yl]-22-[(4-ethoxyphenyl)methyl]-N-methyl-12,15,18,21,24-pentaoxo-7,8-dithia-11,14,17,20,23-pentazaspiro[5.19]pentacosane-10-carboxamide
Molecular weight1105.34
Hydrogen bond acceptor15
Hydrogen bond donor12
XlogP-2.5
SynonymsBDBM50030085
[Mpa1,D-Tyr(OEt)2,Sar7]AVT
Inchi KeyFDTWFAPCNBHZFJ-ORUCKJHKSA-N
Inchi IDInChI=1S/C48H76N14O12S2/c1-5-27(3)40-45(72)58-31(16-17-35(49)63)42(69)59-33(22-36(50)64)43(70)60-34(46(73)62(4)25-39(67)56-30(11-10-20-54-47(52)53)41(68)55-24-37(51)65)26-75-76-48(18-8-7-9-19-48)23-38(66)57-32(44(71)61-40)21-28-12-14-29(15-13-28)74-6-2/h12-15,27,30-34,40H,5-11,16-26H2,1-4H3,(H2,49,63)(H2,50,64)(H2,51,65)(H,55,68)(H,56,67)(H,57,66)(H,58,72)(H,59,69)(H,60,70)(H,61,71)(H4,52,53,54)/t27-,30-,31-,32-,33-,34+,40-/m0/s1
PubChem CID44321188
ChEMBLCHEMBL415230
IUPHARN/A
BindingDB50030085
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
75882Oxytocin receptorP30559OXTRHomo sapiens (Human)389
75881Vasopressin V2 receptorP48044AVPR2Bos taurus (Bovine)370

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