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	MLS000390145
Molecular formula	C22H15ClN2O
IUPAC name	(E)-2-(1H-benzimidazol-2-yl)-3-(3-chlorophenyl)-1-phenylprop-2-en-1-one
Molecular weight	358.825
Hydrogen bond acceptor	2
Hydrogen bond donor	1
XlogP	5.6
Synonyms	(E)-2-(1H-benzimidazol-2-yl)-3-(3-chlorophenyl)-1-phenylprop-2-en-1-one HMS2549K04 AKOS008003677 ZINC4864419 (E)-2-(1H-benzimidazol-2-yl)-3-(3-chlorophenyl)-1-phenyl-2-propen-1-one CHEMBL1550862 BDBM54254 (E)-2-(1H-benzimidazol-2-yl)-3-(3-chlorophenyl)-1-phenyl-prop-2-en-1-one cid_6122140 AC1O1IPK SMR000259409 [ Show all ]
Inchi Key	DFXBECUFRBOWLA-JXAWBTAJSA-N
Inchi ID	InChI=1S/C22H15ClN2O/c23-17-10-6-7-15(13-17)14-18(21(26)16-8-2-1-3-9-16)22-24-19-11-4-5-12-20(19)25-22/h1-14H,(H,24,25)/b18-14-
PubChem CID	6122140
ChEMBL	CHEMBL1550862
IUPHAR	N/A
BindingDB	54254
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand has a partition coefficient log P greater than 5.

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
58991	Glucagon-like peptide 1 receptor	P43220	GLP1R	Homo sapiens (Human)	463
58989	Neuropeptide S receptor	Q6W5P4	NPSR1	Homo sapiens (Human)	371
58990	Neurotensin receptor type 1	P30989	NTSR1	Homo sapiens (Human)	418
470205	Parathyroid hormone/parathyroid hormone-related peptide receptor	Q03431	PTH1R	Homo sapiens (Human)	593

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