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

Nameang I
Molecular formulaC63H93N17O12
IUPAC name4-[[1-[[1-[[2-[[1-[[1-[2-[[1-[[5-acetyl-4-amino-1-(1H-imidazol-5-yl)-7-methyl-3-oxooctan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-(4-hydroxyphenyl)-2-oxoethyl]amino]-3-methylbutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-amino-4-oxobutanoic acid
Molecular weight1280.54
Hydrogen bond acceptor18
Hydrogen bond donor15
XlogP-1.5
SynonymsD0VR9K
BDBM50048131
GTPL583
CHEMBL409184
Inchi KeyAZSXKTYFSLKNEF-UHFFFAOYSA-N
Inchi IDInChI=1S/C63H93N17O12/c1-8-36(6)53(79-61(91)54(39-18-20-42(82)21-19-39)71-31-49(35(4)5)78-57(87)45(16-12-22-70-63(66)67)74-56(86)44(64)28-51(83)84)60(90)77-48(27-41-30-69-33-73-41)62(92)80-23-13-17-50(80)59(89)76-47(25-38-14-10-9-11-15-38)58(88)75-46(26-40-29-68-32-72-40)55(85)52(65)43(37(7)81)24-34(2)3/h9-11,14-15,18-21,29-30,32-36,43-50,52-54,71,82H,8,12-13,16-17,22-28,31,64-65H2,1-7H3,(H,68,72)(H,69,73)(H,74,86)(H,75,88)(H,76,89)(H,77,90)(H,78,87)(H,79,91)(H,83,84)(H4,66,67,70)
PubChem CID44299732
ChEMBLN/A
IUPHARN/A
BindingDB50048131
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
18476Type-2 angiotensin II receptorP50052AGTR2Homo sapiens (Human)363

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