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	D(3) dopamine receptor
Species	Homo sapiens (Human)
Gene	DRD3
Synonym	dopaminergic receptor D3 D3R D3 receptor dopamine D3 receptor
Disease	Unspecified Emesis; Gastric motility disorder Female sexual dysfunction Male sexual disorders Psychotic disorders Cocaine addiction Schizophrenia Drug abuse [ Show all ]
Length	400
Amino acid sequence	MASLSQLSSHLNYTCGAENSTGASQARPHAYYALSYCALILAIVFGNGLVCMAVLKERALQTTTNYLVVSLAVADLLVATLVMPWVVYLEVTGGVWNFSRICCDVFVTLDVMMCTASILNLCAISIDRYTAVVMPVHYQHGTGQSSCRRVALMITAVWVLAFAVSCPLLFGFNTTGDPTVCSISNPDFVIYSSVVSFYLPFGVTVLVYARIYVVLKQRRRKRILTRQNSQCNSVRPGFPQQTLSPDPAHLELKRYYSICQDTALGGPGFQERGGELKREEKTRNSLSPTIAPKLSLEVRKLSNGRLSTSLKLGPLQPRGVPLREKKATQMVAIVLGAFIVCWLPFFLTHVLNTHCQTCHVSPELYSATTWLGYVNSALNPVIYTTFNIEFRKAFLKILSC
UniProt	P35462
Protein Data Bank	3pbl
GPCR-HGmod model	P35462
3D structure model	This structure is from PDB ID 3pbl.
BioLiP	BL0191566, BL0191567
Therapeutic Target Database	T02551
ChEMBL	CHEMBL234
IUPHAR	216
DrugBank	BE0000581

Ligand

Name	CHEMBL150161
Molecular formula	C20H21ClFNO2
IUPAC name	4-[3-(4-chlorophenyl)-3-hydroxypyrrolidin-1-yl]-1-(4-fluorophenyl)butan-1-one
Molecular weight	361.841
Hydrogen bond acceptor	4
Hydrogen bond donor	1
XlogP	2.9
Synonyms	4-{3-(4-chlorophenyl)-3-hydroxypyrrolidin-1-yl}-1-(4-fluorophenyl)butan-1-one (-)-4-(3-(4-chlorophenyl)-3-hydroxypyrrolidin-1-yl)-1-(4-fluorophenyl)butan-1-one 4-(3-(4-chlorophenyl)-3-hydroxypyrrolidin-1-yl)-1-(4-fluorophenyl)butan-1-one (+)-4-(3-(4-chlorophenyl)-3-hydroxypyrrolidin-1-yl)-1-(4-fluorophenyl)butan-1-one (-)-4-{3-(4-chlorophenyl)-3-hydroxypyrrolidin-1-yl}-1-(4-fluorophenyl)butan-1-one 4-[3-(4-Chloro-phenyl)-3-hydroxy-pyrrolidin-1-yl]-1-(4-fluoro-phenyl)-butan-1-one (+)-4-{3-(4-chlorophenyl)-3-hydroxypyrrolidin-1-yl}-1-(4-fluorophenyl)butan-1-one BDBM50185474 SCHEMBL3122836 [ Show all ]
Inchi Key	BETHXCLHMRGYBW-UHFFFAOYSA-N
Inchi ID	InChI=1S/C20H21ClFNO2/c21-17-7-5-16(6-8-17)20(25)11-13-23(14-20)12-1-2-19(24)15-3-9-18(22)10-4-15/h3-10,25H,1-2,11-14H2
PubChem CID	9906978
ChEMBL	CHEMBL150161
IUPHAR	N/A
BindingDB	50185474
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand satisfies Lipinski's rule of five.

Experimental Data

Parameter	Value	Reference	Database source
Ki	200.0 nM	PMID19155177	PDSP,BindingDB,ChEMBL
Ki	1069.0 nM	PMID16621538	BindingDB,ChEMBL
Ki	1177.0 nM	PMID16621538	ChEMBL
Log Ki	6.7 nM	PMID14736232	ChEMBL

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