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

NameCHEMBL415138
Molecular formulaC49H77N15O15
IUPAC name(3S)-3-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-amino-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-4-amino-4-oxobutanoyl]amino]-4-amino-4-oxobutanoic acid
Molecular weight1116.24
Hydrogen bond acceptor16
Hydrogen bond donor15
XlogP-4.8
SynonymsAc-SFLLRDPQDK-NH2
BDBM50031379
Inchi KeyAVTFQUDWSRPPSJ-VXJRNSOOSA-N
Inchi IDInChI=1S/C49H77N15O15/c1-24(2)17-30(59-43(74)31(18-25(3)4)60-44(75)32(19-27-11-7-6-8-12-27)61-46(77)35(23-65)56-26(5)66)42(73)57-28(13-9-15-55-49(53)54)41(72)63-34(21-38(51)68)48(79)64-16-10-14-36(64)47(78)62-33(20-37(50)67)45(76)58-29(40(52)71)22-39(69)70/h6-8,11-12,24-25,28-36,65H,9-10,13-23H2,1-5H3,(H2,50,67)(H2,51,68)(H2,52,71)(H,56,66)(H,57,73)(H,58,76)(H,59,74)(H,60,75)(H,61,77)(H,62,78)(H,63,72)(H,69,70)(H4,53,54,55)/t28-,29-,30-,31-,32-,33-,34-,35-,36-/m0/s1
PubChem CID10441247
ChEMBLCHEMBL415138
IUPHARN/A
BindingDB50031379
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: 1
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
15615Proteinase-activated receptor 1P25116F2RHomo sapiens (Human)425

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