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

NameCHEMBL317297
Molecular formulaC30H34N2O2
IUPAC name(9S)-9-benzhydryl-N-[(2-methoxyphenyl)methyl]-4-oxa-8-azatricyclo[5.3.1.03,8]undecan-10-amine
Molecular weight454.614
Hydrogen bond acceptor4
Hydrogen bond donor1
XlogP5.6
SynonymsBDBM50030237
(S)-((S)-9-Benzhydryl-4-oxa-8-aza-tricyclo[5.3.1.0*3,8*]undec-10-yl)-(2-methoxy-benzyl)-amine
Inchi KeyAIFZYHUGOXNZLJ-QCWLJUHMSA-N
Inchi IDInChI=1S/C30H34N2O2/c1-33-26-15-9-8-14-23(26)20-31-29-24-18-25-16-17-34-27(19-24)32(25)30(29)28(21-10-4-2-5-11-21)22-12-6-3-7-13-22/h2-15,24-25,27-31H,16-20H2,1H3/t24?,25?,27?,29?,30-/m0/s1
PubChem CID44328424
ChEMBLCHEMBL317297
IUPHARN/A
BindingDB50030237
DrugBankN/A

Structure

SDF download

2D structure
Lipinski's druglikenessThis ligand has a partition coefficient log P greater than 5.

Known GPCRs

You can:

Total entries: 1
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
6179Substance-P receptorP25103TACR1Homo sapiens (Human)407

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