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

NameCHEMBL3356404
Molecular formulaC24H26F3N3O5
IUPAC name2-[(5R)-4-[2-[3-(3-methylbutanoyloxy)phenyl]acetyl]-8-(trifluoromethyl)-1,2,3,5-tetrahydropyrido[2,3-e][1,4]diazepin-5-yl]acetic acid
Molecular weight493.483
Hydrogen bond acceptor10
Hydrogen bond donor2
XlogP3.3
Synonyms8-(Trifluoromethyl)-2,3,4,5-tetrahydro-4-[[3-(3-methylbutyryloxy)phenyl]acetyl]-1H-pyrido[2,3-e][1,4]diazepine-5alpha-acetic acid
GTPL8507
2-[(5R)-4-(2-{3-[(3-methylbutanoyl)oxy]phenyl}acetyl)-8-(trifluoromethyl)-1H,2H,3H,4H,5H-pyrido[2,3-e][1,4]diazepin-5-yl]acetic acid
compound 17c [PMID: 25497965]
D0A1FE
[ Show all ]
Inchi KeyCJLZUKCACMUYFP-GOSISDBHSA-N
Inchi IDInChI=1S/C24H26F3N3O5/c1-14(2)10-22(34)35-16-5-3-4-15(11-16)12-20(31)30-9-8-28-23-17(18(30)13-21(32)33)6-7-19(29-23)24(25,26)27/h3-7,11,14,18H,8-10,12-13H2,1-2H3,(H,28,29)(H,32,33)/t18-/m1/s1
PubChem CID91827364
ChEMBLCHEMBL3356404
IUPHAR8507
BindingDB50041416
DrugBankN/A

Structure

SDF download

2D structure
Lipinski's druglikenessThis ligand satisfies Lipinski's rule of five.

Known GPCRs

You can:

Total entries: 2
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
43479Bombesin receptor subtype-3P32247BRS3Homo sapiens (Human)399
443400Bombesin receptor subtype-3O54798Brs3Mus musculus (Mouse)399

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