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	CHEMBL300735
Molecular formula	C24H34N2O4S
IUPAC name	N-[4-[(5-methoxy-3,4-dihydro-2H-chromen-3-yl)-propylamino]butyl]-4-methylbenzenesulfonamide
Molecular weight	446.606
Hydrogen bond acceptor	6
Hydrogen bond donor	1
XlogP	4.6
Synonyms	N-{4-[(5-Methoxy-chroman-3-yl)-propyl-amino]-butyl}-4-methyl-benzenesulfonamide; compound with oxalic acid BDBM50036859 SCHEMBL9303823 L005755 CHEMBL26018
Inchi Key	GCJDLTIMRVUXDP-UHFFFAOYSA-N
Inchi ID	InChI=1S/C24H34N2O4S/c1-4-15-26(20-17-22-23(29-3)8-7-9-24(22)30-18-20)16-6-5-14-25-31(27,28)21-12-10-19(2)11-13-21/h7-13,20,25H,4-6,14-18H2,1-3H3
PubChem CID	9981024
ChEMBL	CHEMBL26018
IUPHAR	N/A
BindingDB	50036859
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
92986	5-hydroxytryptamine receptor 1A	P19327	Htr1a	Rattus norvegicus (Rat)	422
92985	5-hydroxytryptamine receptor 1B	P28564	Htr1b	Rattus norvegicus (Rat)	386
92984	5-hydroxytryptamine receptor 2A	Q75Z89	HTR2A	Bos taurus (Bovine)	470
92983	Alpha-1A adrenergic receptor	P18130	ADRA1A	Bos taurus (Bovine)	466
92988	Alpha-2A adrenergic receptor	Q28838	ADRA2A	Bos taurus (Bovine)	452
92989	D(1A) dopamine receptor	Q95136	DRD1	Bos taurus (Bovine)	446
92987	D(2) dopamine receptor	P20288	DRD2	Bos taurus (Bovine)	444

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