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	MLS000389682
Molecular formula	C18H15ClN4O3
IUPAC name	(4Z)-2-(4-chloro-3-nitrophenyl)-4-[[4-(dimethylamino)phenyl]methylidene]-1H-imidazol-5-one
Molecular weight	370.793
Hydrogen bond acceptor	5
Hydrogen bond donor	1
XlogP	3.6
Synonyms	(5Z)-2-(4-chloro-3-nitrophenyl)-5-[(4-dimethylaminophenyl)methylidene]-1H-imidazol-4-one CHEMBL1335315 (5Z)-2-(4-chloranyl-3-nitro-phenyl)-5-[[4-(dimethylamino)phenyl]methylidene]-1H-imidazol-4-one BDBM67259 ZINC3173718 (5Z)-2-(4-chloro-3-nitrophenyl)-5-[[4-(dimethylamino)phenyl]methylidene]-1H-imidazol-4-one cid_2311561 AC1M4NHX SMR000255956 (5Z)-2-(4-chloro-3-nitro-phenyl)-5-[4-(dimethylamino)benzylidene]-2-imidazolin-4-one 4-{[4-(dimethylamino)phenyl]methylene}-2-(4-chloro-3-nitrophenyl)-1,3-diazolin -5-one HMS2599P13 AKOS001025599 ST50984887 [ Show all ]
Inchi Key	ABMXCSNRCQOXLG-DHDCSXOGSA-N
Inchi ID	InChI=1S/C18H15ClN4O3/c1-22(2)13-6-3-11(4-7-13)9-15-18(24)21-17(20-15)12-5-8-14(19)16(10-12)23(25)26/h3-10H,1-2H3,(H,20,21,24)/b15-9-
PubChem CID	135433205
ChEMBL	CHEMBL1335315
IUPHAR	N/A
BindingDB	67259
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
968	Apelin receptor	P35414	APLNR	Homo sapiens (Human)	380
463067	Parathyroid hormone/parathyroid hormone-related peptide receptor	Q03431	PTH1R	Homo sapiens (Human)	593
967	Type-1 angiotensin II receptor	P30556	AGTR1	Homo sapiens (Human)	359

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