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

NameCHEMBL413163
Molecular formulaC48H70N14O11S
IUPAC name(2S)-2-[[(2R)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-(methylamino)acetyl]amino]pentanoyl]amino]-3-methylbutanoyl]amino]-3-(4-sulfamoylphenyl)propanoyl]amino]-3-methylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid
Molecular weight1051.23
Hydrogen bond acceptor15
Hydrogen bond donor12
XlogP-2.1
SynonymsN/A
Inchi KeyBNNDDDCNBQUMNY-PRAUMHCQSA-N
Inchi IDInChI=1S/C48H70N14O11S/c1-27(2)39(60-41(64)33(56-38(63)25-52-5)13-9-19-54-48(49)50)44(67)57-34(21-30-15-17-32(18-16-30)74(51,72)73)42(65)61-40(28(3)4)45(68)58-35(23-31-24-53-26-55-31)46(69)62-20-10-14-37(62)43(66)59-36(47(70)71)22-29-11-7-6-8-12-29/h6-8,11-12,15-18,24,26-28,33-37,39-40,52H,9-10,13-14,19-23,25H2,1-5H3,(H,53,55)(H,56,63)(H,57,67)(H,58,68)(H,59,66)(H,60,64)(H,61,65)(H,70,71)(H4,49,50,54)(H2,51,72,73)/t33-,34-,35-,36-,37+,39-,40-/m0/s1
PubChem CID44338568
ChEMBLCHEMBL413163
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
28269Type-1 angiotensin II receptorP25104AGTR1Bos taurus (Bovine)359

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