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	CHEMBL125916
Molecular formula	C24H30N4O2
IUPAC name	N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1H-indole-2-carboxamide
Molecular weight	406.53
Hydrogen bond acceptor	4
Hydrogen bond donor	2
XlogP	4.0
Synonyms	SCHEMBL5504452 BDBM50131922 IRVKXZUMTITJIC-UHFFFAOYSA-N 1H-Indole-2-carboxylic acid {4-[4-(2-methoxy-phenyl)-piperazin-1-yl]-butyl}-amide N-(4-(4-(2-Methoxyphenyl)piperazin-1-yl)butyl)-1H-indole-2-carboxamide
Inchi Key	IRVKXZUMTITJIC-UHFFFAOYSA-N
Inchi ID	InChI=1S/C24H30N4O2/c1-30-23-11-5-4-10-22(23)28-16-14-27(15-17-28)13-7-6-12-25-24(29)21-18-19-8-2-3-9-20(19)26-21/h2-5,8-11,18,26H,6-7,12-17H2,1H3,(H,25,29)
PubChem CID	10454026
ChEMBL	CHEMBL125916
IUPHAR	N/A
BindingDB	50131922
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
140406	5-hydroxytryptamine receptor 1A	P19327	Htr1a	Rattus norvegicus (Rat)	422
140411	Alpha-1A adrenergic receptor	P43140	Adra1a	Rattus norvegicus (Rat)	466
140407	Alpha-2A adrenergic receptor	P22909	Adra2a	Rattus norvegicus (Rat)	450
140412	D(1A) dopamine receptor	P18901	Drd1	Rattus norvegicus (Rat)	446
140404	D(2) dopamine receptor	P61169	Drd2	Rattus norvegicus (Rat)	444
140409	D(2) dopamine receptor	P14416	DRD2	Homo sapiens (Human)	443
140408	D(3) dopamine receptor	P35462	DRD3	Homo sapiens (Human)	400
140410	D(3) dopamine receptor	P19020	Drd3	Rattus norvegicus (Rat)	446
140405	D(4) dopamine receptor	P21917	DRD4	Homo sapiens (Human)	467

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