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:

Go to the GPCR, ligand, or experimental data tables.
Go to the experimental data table for text mining information in PubMed ID column.
Go to the GPCR page and check other ligands which interact with it.
Go to the ligand page and check other GPCRs which it interacts with.
Go back to previous page.

GPCR

Name	Atypical chemokine receptor 3
Species	Homo sapiens (Human)
Gene	ACKR3
Synonym	RDC-1 GPR159 G-protein coupled receptor RDC1 homolog G-protein coupled receptor 159 Cxcr7 CXCR-7 CXC-R7 chemokine orphan receptor 1 chemokine (C-X-C motif) receptor 7 C-X-C chemokine receptor type 7 ACKR3 [ Show all ]
Disease	Cancer Asthma
Length	362
Amino acid sequence	MDLHLFDYSEPGNFSDISWPCNSSDCIVVDTVMCPNMPNKSVLLYTLSFIYIFIFVIGMIANSVVVWVNIQAKTTGYDTHCYILNLAIADLWVVLTIPVWVVSLVQHNQWPMGELTCKVTHLIFSINLFGSIFFLTCMSVDRYLSITYFTNTPSSRKKMVRRVVCILVWLLAFCVSLPDTYYLKTVTSASNNETYCRSFYPEHSIKEWLIGMELVSVVLGFAVPFSIIAVFYFLLARAISASSDQEKHSSRKIIFSYVVVFLVCWLPYHVAVLLDIFSILHYIPFTCRLEHALFTALHVTQCLSLVHCCVNPVLYSFINRNYRYELMKAFIFKYSAKTGLTKLIDASRVSETEYSALEQSTK
UniProt	P25106
Protein Data Bank	N/A
GPCR-HGmod model	P25106
3D structure model	This predicted structure model is from GPCR-EXP P25106.
BioLiP	N/A
Therapeutic Target Database	T10491
ChEMBL	CHEMBL2010631
IUPHAR	80
DrugBank	N/A

Ligand

Name	CHEMBL3917580
Molecular formula	C25H31ClN4O2
IUPAC name	1-[[5-[(4-chlorobenzoyl)amino]pyridin-3-yl]methyl]-N-cyclohexylpiperidine-4-carboxamide
Molecular weight	454.999
Hydrogen bond acceptor	4
Hydrogen bond donor	2
XlogP	3.7
Synonyms	BDBM243720 US9428456, 3.004
Inchi Key	AZFLPXGKNFDPPZ-UHFFFAOYSA-N
Inchi ID	InChI=1S/C25H31ClN4O2/c26-21-8-6-19(7-9-21)24(31)29-23-14-18(15-27-16-23)17-30-12-10-20(11-13-30)25(32)28-22-4-2-1-3-5-22/h6-9,14-16,20,22H,1-5,10-13,17H2,(H,28,32)(H,29,31)
PubChem CID	129626096
ChEMBL	CHEMBL3917580
IUPHAR	N/A
BindingDB	243720
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand satisfies Lipinski's rule of five.

Experimental Data

Parameter	Value	Reference	Database source
EC50	36.0 nM	, None	BindingDB,ChEMBL

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