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	MLS000094900
Molecular formula	C25H26FN5O3S
IUPAC name	2-[5-[2-(butan-2-ylamino)-2-oxoethyl]sulfanyl-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]-N-[(4-fluorophenyl)methyl]acetamide
Molecular weight	495.573
Hydrogen bond acceptor	7
Hydrogen bond donor	2
XlogP	3.0
Synonyms	2-[5-[2-(butan-2-ylamino)-2-oxoethyl]sulfanyl-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]-N-[(4-fluorophenyl)methyl]acetamide cid_3245101 AC1MMVK8 2-(5-{[2-(sec-butylamino)-2-oxoethyl]thio}-3-oxo-2,3-dihydroimidazo[1,2-c]quinazolin-2-yl)-N-(4-fluorobenzyl)acetamide N-(4-fluorobenzyl)-2-[3-keto-5-[[2-keto-2-(sec-butylamino)ethyl]thio]-2H-imidazo[1,2-c]quinazolin-2-yl]acetamide 2-[5-[[2-(butan-2-ylamino)-2-oxoethyl]thio]-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]-N-[(4-fluorophenyl)methyl]acetamide HMS2382A11 AKOS002082417 MLS000863685 2-[5-[2-(butan-2-ylamino)-2-oxidanylidene-ethyl]sulfanyl-3-oxidanylidene-2H-imidazo[1,2-c]quinazolin-2-yl]-N-[(4-fluorophenyl)methyl]ethanamide CHEMBL1544333 SMR000030453 MCULE-4678205154 BDBM76105 MolPort-007-909-116 [ Show all ]
Inchi Key	BFCBHWDZHDMAAB-UHFFFAOYSA-N
Inchi ID	InChI=1S/C25H26FN5O3S/c1-3-15(2)28-22(33)14-35-25-30-19-7-5-4-6-18(19)23-29-20(24(34)31(23)25)12-21(32)27-13-16-8-10-17(26)11-9-16/h4-11,15,20H,3,12-14H2,1-2H3,(H,27,32)(H,28,33)
PubChem CID	3245101
ChEMBL	CHEMBL1544333
IUPHAR	N/A
BindingDB	76105
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
22166	Apelin receptor	P35414	APLNR	Homo sapiens (Human)	380
22165	Type-1 angiotensin II receptor	P30556	AGTR1	Homo sapiens (Human)	359

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