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

NameMLS003777871
Molecular formulaC25H34ClN3O3
IUPAC name(2S)-N-[2-(2-chlorophenyl)ethyl]-1-[(2S)-2-cyclohexyl-2-(cyclopropanecarbonylamino)acetyl]pyrrolidine-2-carboxamide
Molecular weight460.015
Hydrogen bond acceptor3
Hydrogen bond donor2
XlogP4.4
Synonyms(2S)-N-[2-(2-chlorophenyl)ethyl]-1-[(2S)-2-cyclohexyl-2-(cyclopropylcarbonylamino)ethanoyl]pyrrolidine-2-carboxamide
SMR002440851
BDBM96861
cid_53361865
(2S)-N-[2-(2-chlorophenyl)ethyl]-1-[(2S)-2-cyclohexyl-2-[[cyclopropyl(oxo)methyl]amino]-1-oxoethyl]-2-pyrrolidinecarboxamide
[ Show all ]
Inchi KeyBEAIZLANBHGTQC-VXKWHMMOSA-N
Inchi IDInChI=1S/C25H34ClN3O3/c26-20-10-5-4-7-17(20)14-15-27-24(31)21-11-6-16-29(21)25(32)22(18-8-2-1-3-9-18)28-23(30)19-12-13-19/h4-5,7,10,18-19,21-22H,1-3,6,8-9,11-16H2,(H,27,31)(H,28,30)/t21-,22-/m0/s1
PubChem CID53361865
ChEMBLCHEMBL2355110
IUPHARN/A
BindingDB96861
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
21390Trace amine-associated receptor 1Q96RJ0TAAR1Homo sapiens (Human)339

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