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	RS 67333
Molecular formula	C19H29ClN2O2
IUPAC name	1-(4-amino-5-chloro-2-methoxyphenyl)-3-(1-butylpiperidin-4-yl)propan-1-one
Molecular weight	352.903
Hydrogen bond acceptor	4
Hydrogen bond donor	1
XlogP	3.8
Synonyms	160845-95-4 BRD-K46142322-003-01-6 L001071 RS-67333 AC1L4DLZ NSC_183782 ZINC1541803 1-(4-amino-5-chloro-2-methoxyphenyl)-3-(1-butylpiperidin-4-yl)propan-1-one Biomol-NT_000146 DTXSID90167010 CAS_183782 NCGC00024920-01 SCHEMBL549019 AJ-26848 CHEMBL85251 PDSP1_001644 1-Propanone, 1-(4-amino-5-chloro-2-methoxyphenyl)-3-(1-butyl-4-piperidinyl)- BPBio1_000441 GTPL237 RS-67,333 CHEBI:92807 NCGC00024920-02 Tocris-0989 1-(4-Amino-5-chloro-2-methoxyphenyl)-3-(1-butyl-4-piperidinyl)-1-propanone BDBM84950 D0FE7A PDSP2_001628 [ Show all ]
Inchi Key	JBHLYIVFFLNISJ-UHFFFAOYSA-N
Inchi ID	InChI=1S/C19H29ClN2O2/c1-3-4-9-22-10-7-14(8-11-22)5-6-18(23)15-12-16(20)17(21)13-19(15)24-2/h12-14H,3-11,21H2,1-2H3
PubChem CID	183782
ChEMBL	CHEMBL85251
IUPHAR	237
BindingDB	84950
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
556035	5-hydroxytryptamine receptor 2A	P14842	Htr2a	Rattus norvegicus (Rat)	471
146684	5-hydroxytryptamine receptor 2C	P08909	Htr2c	Rattus norvegicus (Rat)	460
146678	5-hydroxytryptamine receptor 4	Q13639	HTR4	Homo sapiens (Human)	388
146682	5-hydroxytryptamine receptor 4	O70528	HTR4	Cavia porcellus (Guinea pig)	388
146683	5-hydroxytryptamine receptor 4	Q62758	Htr4	Rattus norvegicus (Rat)	406
146679	Alpha-1A adrenergic receptor	P43140	Adra1a	Rattus norvegicus (Rat)	466
146681	Alpha-1B adrenergic receptor	P15823	Adra1b	Rattus norvegicus (Rat)	515
146687	Alpha-2A adrenergic receptor	P22909	Adra2a	Rattus norvegicus (Rat)	450
146677	Alpha-2B adrenergic receptor	P19328	Adra2b	Rattus norvegicus (Rat)	453
146685	Beta-1 adrenergic receptor	P18090	Adrb1	Rattus norvegicus (Rat)	466
460556	Beta-2 adrenergic receptor	P10608	Adrb2	Rattus norvegicus (Rat)	418
460555	D(1A) dopamine receptor	O77680	DRD1	Macaca mulatta (Rhesus macaque)	446
146676	Muscarinic acetylcholine receptor M1	P08482	Chrm1	Rattus norvegicus (Rat)	460
146686	Muscarinic acetylcholine receptor M2	P10980	Chrm2	Rattus norvegicus (Rat)	466
146680	Thyrotropin receptor	P16473	TSHR	Homo sapiens (Human)	764

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