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	MLS000043821
Molecular formula	C16H11ClFN5O
IUPAC name	4-[1-[(2-chloro-4-fluorophenyl)methyl]benzimidazol-2-yl]-1,2,5-oxadiazol-3-amine
Molecular weight	343.746
Hydrogen bond acceptor	6
Hydrogen bond donor	1
XlogP	2.9
Synonyms	A2603/0110610 cid_588745 REGID_for_CID_588745 [4-[1-(2-chloro-4-fluoro-benzyl)benzimidazol-2-yl]furazan-3-yl]amine 4-[1-(2-Chloro-4-fluorobenzyl)-1H-benzimidazol-2-yl]-1,2,5-oxadiazol-3-amine # AOLLHGYQIPWYEK-UHFFFAOYSA-N HMS2348N22 SR-01000534306-1 4-[1-[(2-chloro-4-fluorophenyl)methyl]benzimidazol-2-yl]-1,2,5-oxadiazol-3-amine MolPort-002-711-049 TimTec1_003735 4-[1-(2-chloro-4-fluorobenzyl)-1H-1,3-benzimidazol-2-yl]-1,2,5-oxadiazol-3-amine AC1LBTJD Furazan-3-amine, 4-[1-(2-chloro-4-fluorobenzyl)-2-benzimidazolyl]- SMR000021032 4-[1-[(2-chloranyl-4-fluoranyl-phenyl)methyl]benzimidazol-2-yl]-1,2,5-oxadiazol-3-amine BDBM37418 MCULE-6180363662 ST051397 4-{1-[(2-chloro-4-fluorophenyl)methyl]benzimidazol-2-yl}-1,2,5-oxadiazole-3-yl amine CHEMBL1390396 Oprea1_753363 ZINC35182 4-[1-(2-Chloro-4-fluorobenzyl)-1H-benzimidazol-2-yl]-1,2,5-oxadiazol-3-amine AKOS001757234 HMS1544J17 SR-01000534306 4-[1-[(2-chloro-4-fluorophenyl)methyl]-2-benzimidazolyl]-1,2,5-oxadiazol-3-amine BRD-K02671247-001-01-2 STK765542 [ Show all ]
Inchi Key	AOLLHGYQIPWYEK-UHFFFAOYSA-N
Inchi ID	InChI=1S/C16H11ClFN5O/c17-11-7-10(18)6-5-9(11)8-23-13-4-2-1-3-12(13)20-16(23)14-15(19)22-24-21-14/h1-7H,8H2,(H2,19,22)
PubChem CID	588745
ChEMBL	CHEMBL1390396
IUPHAR	N/A
BindingDB	37418
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
10336	Glucagon-like peptide 1 receptor	P43220	GLP1R	Homo sapiens (Human)	463
464141	Parathyroid hormone/parathyroid hormone-related peptide receptor	Q03431	PTH1R	Homo sapiens (Human)	593
10338	Sphingosine 1-phosphate receptor 3	Q99500	S1PR3	Homo sapiens (Human)	378
10337	Thyrotropin receptor	P16473	TSHR	Homo sapiens (Human)	764

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