Zhang Lab

National University of Singapore

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

GLASS

You can:

Check the ligand table for details.
Go to the GPCR list to see GPCRs with which this ligand interacts.
Go to the individual GPCR page for PubMed ID information by text mining.
Download a TSV version of all interaction data.
Go back to previous page.

Ligand

Name	CHEMBL320882
Molecular formula	C21H24Cl2N2O
IUPAC name	2-(3,4-dichlorophenyl)-N-methyl-N-(1-phenyl-2-pyrrolidin-1-ylethyl)acetamide
Molecular weight	391.336
Hydrogen bond acceptor	2
Hydrogen bond donor	0
XlogP	4.6
Synonyms	AC1ND7AD 3,4-Dichloro-N-methyl-N-[1-(phenyl)-2-(1-pyrrolidinyl)ethyl]benzeneacetamide L001966 BDBM50007377 2-(3,4-Dichloro-phenyl)-N-methyl-N-(1-phenyl-2-pyrrolidin-1-yl-ethyl)-acetamide D03SAV SCHEMBL6639282 2-(3,4-dichlorophenyl)-N-methyl-N-(1-phenyl-2-pyrrolidin-1-ylethyl)acetamide ICI-199,441 [ Show all ]
Inchi Key	AEJOEPSMZCEYJN-UHFFFAOYSA-N
Inchi ID	InChI=1S/C21H24Cl2N2O/c1-24(21(26)14-16-9-10-18(22)19(23)13-16)20(15-25-11-5-6-12-25)17-7-3-2-4-8-17/h2-4,7-10,13,20H,5-6,11-12,14-15H2,1H3
PubChem CID	4545429
ChEMBL	CHEMBL320882
IUPHAR	N/A
BindingDB	50007377
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand satisfies Lipinski's rule of five.

Known GPCRs

You can:

Click GLASS IDs to check the association information.
Click protein names to check details of the GPCRs.
Download a TSV version of all interaction information.

GLASS ID	Name	UniProt	Gene	Species	Length
3532	Delta-type opioid receptor	P41143	OPRD1	Homo sapiens (Human)	372
3531	Kappa-type opioid receptor	P41144	OPRK1	Cavia porcellus (Guinea pig)	380
3533	Kappa-type opioid receptor	P41145	OPRK1	Homo sapiens (Human)	380
3534	Kappa-type opioid receptor	P33534	Oprk1	Mus musculus (Mouse)	380
3535	Mu-type opioid receptor	P35372	OPRM1	Homo sapiens (Human)	400

zhanglabzhanggroup.org | +65-6601-1241 | Computing 1, 13 Computing Drive, Singapore 117417