Zhang Lab

National University of Singapore

Home Research COVID-19 Services Publications People Teaching Job Opening News Forum Lab Only

Online Services

●I-TASSER ●D-I-TASSER ●I-TASSER-MTD ●C-I-TASSER ●CR-I-TASSER ●QUARK ●C-QUARK ●D-QUARK ●DRfold ●DRfold2 ●LOMETS ●MUSTER ●CEthreader ●SEGMER ●DeepFold ●DeepFoldRNA ●FoldDesign ●COFACTOR ●COACH ●MetaGO ●TripletGO ●ATGO ●IonCom ●FG-MD ●ModRefiner ●REMO ●DEMO ●DEMO-EM ●DMFold ●SPRING ●COTH ●Threpp ●PEPPI ●BSpred ●ANGLOR ●EDock ●BSP-SLIM ●SAXSTER ●FUpred ●ThreaDom ●ThreaDomEx ●EvoDesign ●BindProf ●BindProfX ●SSIPe ●GPCR-I-TASSER ●MAGELLAN ●ResQ ●STRUM ●DAMpred ●TCRfinder

●TM-score ●TM-align ●US-align ●MM-align ●RNA-align ●NW-align ●LS-align ●TM-search ●EDTSurf ●MVP ●MVP-Fit ●SPICKER ●HAAD ●PSSpred ●3DRobot ●MR-REX ●I-TASSER-MR ●SVMSEQ ●NeBcon ●ResPRE ●TripletRes ●DeepPotential ●WDL-RF ●ATPbind ●DockRMSD ●DeepMSA ●DeepMSA2 ●rMSA ●FASPR ●EM-Refiner ●GPU-I-TASSER

●BioLiP ●HPmod ●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	CBKinase1_012319
Molecular formula	C17H11ClFN5OS
IUPAC name	2-[[4-(3-chloro-4-fluorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]phthalazin-1-one
Molecular weight	387.817
Hydrogen bond acceptor	5
Hydrogen bond donor	1
XlogP	3.0
Synonyms	2-{[4-(3-chloro-4-fluorophenyl)-5-thioxo-4,5-dihydro-1H-1,2,4-triazol-3-yl]methyl}phthalazin-1(2H)-one CBKinase1_024719 SMR000296820 AC1LO662 HMS2755M06 STK781486 2-{[4-(3-chloro-4-fluorophenyl)-5-mercapto-4H-1,2,4-triazol-3-yl]methyl}phthalazin-1(2H)-one BRD-K39003225-001-01-1 MolPort-000-782-008 728000-22-4 SR-01000300290 2-[[4-(3-chloro-4-fluorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]phthalazin-1-one AKOS001733819 MCULE-5730621510 STK848115 2-{[4-(3-chloro-4-fluorophenyl)-5-sulfanyl-4H-1,2,4-triazol-3-yl]methyl}phthalazin-1(2H)-one MolPort-002-298-868 A3823/0162351 CHEMBL1536340 SR-01000300290-1 2-{[4-(3-chloro-4-fluorophenyl)-5-mercapto-4H-1,2,4-triazol-3-yl]methyl}-1(2H)-phthalazinone AKOS005628079 MLS000679939 ZINC5557537 [ Show all ]
Inchi Key	FSQJVHRINDEYTQ-UHFFFAOYSA-N
Inchi ID	InChI=1S/C17H11ClFN5OS/c18-13-7-11(5-6-14(13)19)24-15(21-22-17(24)26)9-23-16(25)12-4-2-1-3-10(12)8-20-23/h1-8H,9H2,(H,22,26)
PubChem CID	1258096
ChEMBL	CHEMBL1536340
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
86310	Relaxin receptor 1	Q9HBX9	RXFP1	Homo sapiens (Human)	757
86309	Relaxin receptor 2	Q8WXD0	RXFP2	Homo sapiens (Human)	754
86308	Vasopressin V1b receptor	P47901	AVPR1B	Homo sapiens (Human)	424

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