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	CHEMBL68771
Molecular formula	C20H24N6O2
IUPAC name	11-[2-[4-(2-aminoethyl)piperazin-1-yl]acetyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one
Molecular weight	380.452
Hydrogen bond acceptor	6
Hydrogen bond donor	2
XlogP	-0.8
Synonyms	5,11-Dihydro-11-[[4-(2-aminoethyl)-1-piperazinyl]acetyl]-6H-pyrido[2,3-b][1,4]benzodiazepin-6-one AC1LD2UL MLS001060775 11-(2-(4-(2-aminoethyl)piperazin-1-yl)acetyl)-5H-benzo[e]pyrido[3,2-b][1,4]diazepin-6(11H)-one 11-{2-[4-(2-Amino-ethyl)-piperazin-1-yl]-acetyl}-5,11-dihydro-benzo[e]pyrido[3,2-b][1,4]diazepin-6-one CHEBI:93228 HMS2214G07 BDBM50012339 SCHEMBL3667666 11-([4-(2-Aminoethyl)-1-piperazinyl]acetyl)-5,11-dihydro-6H-pyrido[2,3-b][1,4]benzodiazepin-6-one # 5,11-Dihydro-11-[(4-[2-aminoethyl]-1-piperazinyl)acetyl]-6H-pyrido[2,3-b][1,4]benzodiazepine-6-one 6H-Pyrido[2,3-b][1,4]benzodiazepin-6-one, 11-[[4-(2-aminoethyl)-1-piperazinyl]acetyl]-5,11-dihydro- HMS3340F04 11-[2-[4-(2-aminoethyl)piperazin-1-yl]acetyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one BGBFZLZJWJZOCZ-UHFFFAOYSA-N SMR000486248 [ Show all ]
Inchi Key	BGBFZLZJWJZOCZ-UHFFFAOYSA-N
Inchi ID	InChI=1S/C20H24N6O2/c21-7-9-24-10-12-25(13-11-24)14-18(27)26-17-6-2-1-4-15(17)20(28)23-16-5-3-8-22-19(16)26/h1-6,8H,7,9-14,21H2,(H,23,28)
PubChem CID	611101
ChEMBL	CHEMBL68771
IUPHAR	N/A
BindingDB	50012339
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
22822	Muscarinic acetylcholine receptor M1	P08482	Chrm1	Rattus norvegicus (Rat)	460
22821	Muscarinic acetylcholine receptor M2	P10980	Chrm2	Rattus norvegicus (Rat)	466
22820	Muscarinic acetylcholine receptor M3	P08483	Chrm3	Rattus norvegicus (Rat)	589
22823	Muscarinic acetylcholine receptor M4	P08485	Chrm4	Rattus norvegicus (Rat)	478

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