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

NameCHEMBL472484
Molecular formulaC22H30ClFN2
IUPAC name1-(2-adamantyl)-4-[(4-chloro-2-fluorophenyl)methyl]-1,4-diazepane
Molecular weight376.944
Hydrogen bond acceptor3
Hydrogen bond donor0
XlogP5.0
SynonymsBDBM50413581
Inchi KeyABQUUDCBIQXIGV-UHFFFAOYSA-N
Inchi IDInChI=1S/C22H30ClFN2/c23-20-3-2-17(21(24)13-20)14-25-4-1-5-26(7-6-25)22-18-9-15-8-16(11-18)12-19(22)10-15/h2-3,13,15-16,18-19,22H,1,4-12,14H2
PubChem CID44592343
ChEMBLCHEMBL472484
IUPHARN/A
BindingDB50413581
DrugBankN/A

Structure

SDF download

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

Known GPCRs

You can:

Total entries: 1
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
1084C-X-C chemokine receptor type 3P49682CXCR3Homo sapiens (Human)368

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