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	CHEMBL597601
Molecular formula	C20H21ClN4
IUPAC name	1-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-4-phenylpiperazine
Molecular weight	352.866
Hydrogen bond acceptor	3
Hydrogen bond donor	0
XlogP	3.9
Synonyms	DTXSID10469649 591774-47-9 Piperazine, 1-[[1-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl]-4-phenyl- 1-[(1-(4-Chlorophenyl)-1H-pyrazol-4-yl)methyl]-4-phenylpiperazine L022513 BDBM50308002 SCHEMBL6014220 CTK1D9592 LASSBio-579 [ Show all ]
Inchi Key	MHJWMIITIMUUKU-UHFFFAOYSA-N
Inchi ID	InChI=1S/C20H21ClN4/c21-18-6-8-20(9-7-18)25-16-17(14-22-25)15-23-10-12-24(13-11-23)19-4-2-1-3-5-19/h1-9,14,16H,10-13,15H2
PubChem CID	11624518
ChEMBL	CHEMBL597601
IUPHAR	N/A
BindingDB	50308002
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
205512	5-hydroxytryptamine receptor 1A	P19327	Htr1a	Rattus norvegicus (Rat)	422
205515	5-hydroxytryptamine receptor 2A	P14842	Htr2a	Rattus norvegicus (Rat)	471
205513	5-hydroxytryptamine receptor 2C	P28335	HTR2C	Homo sapiens (Human)	458
205514	Alpha-1B adrenergic receptor	P15823	Adra1b	Rattus norvegicus (Rat)	515
205518	Alpha-2A adrenergic receptor	P22909	Adra2a	Rattus norvegicus (Rat)	450
205516	D(2) dopamine receptor	P61169	Drd2	Rattus norvegicus (Rat)	444
205517	D(4) dopamine receptor	P21917	DRD4	Homo sapiens (Human)	467

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