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 ●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

NameCHEMBL412539
Molecular formulaC47H68N14O11S2
IUPAC name(2S)-1-[(4S,7S,10S,13S,16S,19S)-19-amino-7-(2-amino-2-oxoethyl)-14-benzyl-16-[(4-hydroxyphenyl)methyl]-13-methyl-6,9,12,15,18-pentaoxo-10-propan-2-yl-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide
Molecular weight1069.27
Hydrogen bond acceptor15
Hydrogen bond donor12
XlogP-2.6
SynonymsN/A
Inchi KeyGREPIFGMIGHOAO-ANEKNDJZSA-N
Inchi IDInChI=1S/C47H68N14O11S2/c1-25(2)38-44(70)56-32(20-36(49)63)42(68)58-34(46(72)60-18-8-12-35(60)43(69)55-31(11-7-17-53-47(51)52)41(67)54-21-37(50)64)24-74-73-23-30(48)40(66)57-33(19-27-13-15-29(62)16-14-27)45(71)61(26(3)39(65)59-38)22-28-9-5-4-6-10-28/h4-6,9-10,13-16,25-26,30-35,38,62H,7-8,11-12,17-24,48H2,1-3H3,(H2,49,63)(H2,50,64)(H,54,67)(H,55,69)(H,56,70)(H,57,66)(H,58,68)(H,59,65)(H4,51,52,53)/t26-,30+,31-,32-,33-,34+,35-,38-/m0/s1
PubChem CID44408751
ChEMBLCHEMBL412539
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: 2
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
445767Oxytocin receptorP70536OxtrRattus norvegicus (Rat)388
445766Vasopressin V1a receptorP30560Avpr1aRattus norvegicus (Rat)424

zhanglabzhanggroup.org | +65-6601-1241 | Computing 1, 13 Computing Drive, Singapore 117417