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

NameCHEMBL3143278
Molecular formulaC49H65F2N13O8
IUPAC name(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[acetyl-[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-3-(4-fluorophenyl)propanoyl]amino]-3-[4-(diaminomethylideneamino)phenyl]propanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-7-amino-3-oxoheptanamide
Molecular weight1002.14
Hydrogen bond acceptor13
Hydrogen bond donor10
XlogP1.2
SynonymsN/A
Inchi KeyAFECTPYTZRVAKX-UAEMSBJMSA-N
Inchi IDInChI=1S/C49H65F2N13O8/c1-28(2)24-38(45(70)61-37(7-5-23-58-48(54)55)44(69)60-36(6-4-22-52)41(66)27-42(53)67)62-46(71)39(25-31-12-19-35(20-13-31)59-49(56)57)63-47(72)40(26-32-10-17-34(51)18-11-32)64(29(3)65)43(68)21-14-30-8-15-33(50)16-9-30/h8-21,28,36-40H,4-7,22-27,52H2,1-3H3,(H2,53,67)(H,60,69)(H,61,70)(H,62,71)(H,63,72)(H4,54,55,58)(H4,56,57,59)/b21-14+/t36-,37-,38-,39-,40-/m0/s1
PubChem CID90663316
ChEMBLCHEMBL3143278
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: 1
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
4076Proteinase-activated receptor 1P25116F2RHomo sapiens (Human)425

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