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

NameCHEMBL50591
Molecular formulaC24H35N3O
IUPAC nameN-[4-[(2S,7R)-4,8-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1(14),11(15),12-trien-4-yl]butyl]cyclohexanecarboxamide
Molecular weight381.564
Hydrogen bond acceptor3
Hydrogen bond donor1
XlogP4.3
SynonymsSCHEMBL18840699
BDBM50115046
Cyclohexanecarboxylic acid [(6aR,10aS)-4-(4,5,7,8,10,10a-hexahydro-6aH-pyrido[4,3-b]pyrrolo[3,2,1-hi]indol-9-yl)-butyl]-amide
N-[4-[(6aR)-4,5,6abeta,7,8,9,10,10abeta-Octahydropyrido[4,3-b]pyrrolo[3,2,1-hi]indole-9-yl]butyl]cyclohexanecarboxamide
Inchi KeyAOIYRGJEOWHRNF-FGZHOGPDSA-N
Inchi IDInChI=1S/C24H35N3O/c28-24(19-7-2-1-3-8-19)25-13-4-5-14-26-15-12-22-21(17-26)20-10-6-9-18-11-16-27(22)23(18)20/h6,9-10,19,21-22H,1-5,7-8,11-17H2,(H,25,28)/t21-,22-/m1/s1
PubChem CID44295408
ChEMBLCHEMBL50591
IUPHARN/A
BindingDB50115046
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
10277C-C chemokine receptor type 3P51677CCR3Homo sapiens (Human)355

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