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

NameCHEMBL3356410
Molecular formulaC24H26F3N3O5
IUPAC name2-[(5R)-4-[2-[3-(2-methylpropoxycarbonyl)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
XlogP3.5
SynonymsBDBM50041423
Inchi KeyCOYVCOHEUZGEOW-GOSISDBHSA-N
Inchi IDInChI=1S/C24H26F3N3O5/c1-14(2)13-35-23(34)16-5-3-4-15(10-16)11-20(31)30-9-8-28-22-17(18(30)12-21(32)33)6-7-19(29-22)24(25,26)27/h3-7,10,14,18H,8-9,11-13H2,1-2H3,(H,28,29)(H,32,33)/t18-/m1/s1
PubChem CID118721528
ChEMBLCHEMBL3356410
IUPHARN/A
BindingDB50041423
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
443548Bombesin receptor subtype-3O54798Brs3Mus musculus (Mouse)399
443549Bombesin receptor subtype-3P32247BRS3Homo sapiens (Human)399

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