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	CHEMBL198724
Molecular formula	C30H30Cl2N4O2
IUPAC name	N-[2-[4-(3-cyanophenyl)phenyl]propan-2-yl]-N-[2-(3,5-dichloroanilino)-2-oxoethyl]-2-pyrrolidin-1-ylacetamide
Molecular weight	549.496
Hydrogen bond acceptor	4
Hydrogen bond donor	1
XlogP	5.9
Synonyms	BDBM50174826 N-[1-(3''-cyano-biphenyl-4-yl)-1-methyl-ethyl]-N-[(3,5-dichloro-phenylcarbamoyl)-methyl]-2-pyrrolidin-1-yl-acetamide
Inchi Key	AKGIRNJXSHNYDR-UHFFFAOYSA-N
Inchi ID	InChI=1S/C30H30Cl2N4O2/c1-30(2,24-10-8-22(9-11-24)23-7-5-6-21(14-23)18-33)36(29(38)20-35-12-3-4-13-35)19-28(37)34-27-16-25(31)15-26(32)17-27/h5-11,14-17H,3-4,12-13,19-20H2,1-2H3,(H,34,37)
PubChem CID	10166088
ChEMBL	CHEMBL198724
IUPHAR	N/A
BindingDB	50174826
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand is heavier than 500 daltons. This ligand has a partition coefficient log P greater than 5.

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
7516	Melanin-concentrating hormone receptor 1	Q99705	MCHR1	Homo sapiens (Human)	422
7515	Melanin-concentrating hormone receptor 2	Q969V1	MCHR2	Homo sapiens (Human)	340

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