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

NameCHEMBL411798
Molecular formulaC61H64FN15O11
IUPAC name(2S)-2-[[(2S)-2-[[(2S)-3-(4-benzoylphenyl)-2-[[(2S)-3-[4-(diaminomethylideneamino)phenyl]-2-[[(2S)-3-(4-fluorophenyl)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]pentanoic acid
Molecular weight1202.28
Hydrogen bond acceptor17
Hydrogen bond donor11
XlogP5.2
SynonymsN/A
Inchi KeyAMLDCGHYDNTFAE-PEOMNQJNSA-N
Inchi IDInChI=1S/C61H64FN15O11/c62-42-24-17-38(18-25-42)33-47(70-51(78)30-21-36-9-3-1-4-10-36)56(81)73-49(35-39-19-26-43(27-20-39)69-61(65)66)58(83)74-48(34-37-15-22-41(23-16-37)54(79)40-11-5-2-6-12-40)57(82)71-45(13-7-32-68-60(63)64)55(80)72-46(59(84)85)14-8-31-67-44-28-29-50(77(86)87)53-52(44)75-88-76-53/h1-6,9-12,15-30,45-49,67H,7-8,13-14,31-35H2,(H,70,78)(H,71,82)(H,72,80)(H,73,81)(H,74,83)(H,84,85)(H4,63,64,68)(H4,65,66,69)/b30-21+/t45-,46-,47-,48-,49-/m0/s1
PubChem CID136209460
ChEMBLCHEMBL411798
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.
This ligand has a partition coefficient log P greater than 5.

Known GPCRs

You can:

Total entries: 1
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
9015Proteinase-activated receptor 1P25116F2RHomo sapiens (Human)425

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