Zhang Lab

University of Michigan

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

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	CHEMBL198966
Molecular formula	C23H23ClFN3O3
IUPAC name	N-[5-chloro-2-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazine-1-carbonyl]-1-benzofuran-7-yl]acetamide
Molecular weight	443.903
Hydrogen bond acceptor	5
Hydrogen bond donor	1
XlogP	3.8
Synonyms	(R)-N-(2-(1-(4-fluorobenzyl)-3-methylpiperazine-4-carbonyl)-5-chlorobenzofuran-7-yl)acetamide BDBM50174717
Inchi Key	KLJZRXRGXVOHNC-CQSZACIVSA-N
Inchi ID	InChI=1S/C23H23ClFN3O3/c1-14-12-27(13-16-3-5-19(25)6-4-16)7-8-28(14)23(30)21-10-17-9-18(24)11-20(22(17)31-21)26-15(2)29/h3-6,9-11,14H,7-8,12-13H2,1-2H3,(H,26,29)/t14-/m1/s1
PubChem CID	44405203
ChEMBL	CHEMBL198966
IUPHAR	N/A
BindingDB	50174717
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
172062	C-C chemokine receptor type 1	P32246	CCR1	Homo sapiens (Human)	355
172063	C-C chemokine receptor type 1	P51675	Ccr1	Mus musculus (Mouse)	355

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