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	Chloromethyl Thienyl Ketone deriv. 9
Molecular formula	C9H8Cl2O2S
IUPAC name	2-chloro-1-[4-(2-chloroacetyl)-5-methylthiophen-2-yl]ethanone
Molecular weight	251.121
Hydrogen bond acceptor	3
Hydrogen bond donor	0
XlogP	2.9
Synonyms	2-chloro-1-[4-(2-chloroacetyl)-5-methylthiophen-2-yl]ethan-1-one BDBM7861 2-chloro-1-[4-(2-chloroacetyl)-5-methylthiophen-2-yl]ethanone SCHEMBL6795205 AC1O6Z8G CHEMBL143743 [ Show all ]
Inchi Key	GJRQVIGIYKVADY-UHFFFAOYSA-N
Inchi ID	InChI=1S/C9H8Cl2O2S/c1-5-6(7(12)3-10)2-9(14-5)8(13)4-11/h2H,3-4H2,1H3
PubChem CID	6539176
ChEMBL	CHEMBL143743
IUPHAR	N/A
BindingDB	N/A
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
98182	Alpha-2A adrenergic receptor	P22909	Adra2a	Rattus norvegicus (Rat)	450
98180	D(2) dopamine receptor	P14416	DRD2	Homo sapiens (Human)	443
98181	D(3) dopamine receptor	P35462	DRD3	Homo sapiens (Human)	400

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