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	CHEMBL301331
Molecular formula	C31H22FN5
IUPAC name	(4R)-6-(2-fluorophenyl)-4-(1H-indol-3-ylmethyl)-1-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
Molecular weight	483.55
Hydrogen bond acceptor	4
Hydrogen bond donor	1
XlogP	6.1
Synonyms	BDBM50023143 6-(2-Fluoro-phenyl)-4-(1H-indol-3-ylmethyl)-1-phenyl-4H-2,3,5,10b-tetraaza-benzo[e]azulene(0.55CHCl3)
Inchi Key	BJLTXDPMBHCOCC-HHHXNRCGSA-N
Inchi ID	InChI=1S/C31H22FN5/c32-25-15-7-4-13-23(25)29-24-14-6-9-17-28(24)37-30(20-10-2-1-3-11-20)35-36-31(37)27(34-29)18-21-19-33-26-16-8-5-12-22(21)26/h1-17,19,27,33H,18H2/t27-/m1/s1
PubChem CID	13953696
ChEMBL	CHEMBL301331
IUPHAR	N/A
BindingDB	50023143
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
25266	Cholecystokinin receptor type A	P30551	Cckar	Rattus norvegicus (Rat)	444
25265	Gastrin/cholecystokinin type B receptor	P32239	CCKBR	Homo sapiens (Human)	447

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