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	CHEMBL254500
Molecular formula	C26H30BrN5O2
IUPAC name	6-[4-[(6aR,9R,10aR)-5-bromo-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carbonyl]piperazin-1-yl]-1-methylpyridin-2-one
Molecular weight	524.463
Hydrogen bond acceptor	4
Hydrogen bond donor	1
XlogP	3.1
Synonyms	BDBM50423465
Inchi Key	AWFDCTXCTHGORH-HGHGUNKESA-N
Inchi ID	InChI=1S/C26H30BrN5O2/c1-29-15-16(13-18-17-5-3-6-20-24(17)19(14-21(18)29)25(27)28-20)26(34)32-11-9-31(10-12-32)22-7-4-8-23(33)30(22)2/h3-8,16,18,21,28H,9-15H2,1-2H3/t16-,18-,21-/m1/s1
PubChem CID	9849682
ChEMBL	CHEMBL254500
IUPHAR	N/A
BindingDB	50423465
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand is heavier than 500 daltons.

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
15956	5-hydroxytryptamine receptor 1A	P08908	HTR1A	Homo sapiens (Human)	422
15957	D(2) dopamine receptor	P14416	DRD2	Homo sapiens (Human)	443
15951	D(4) dopamine receptor	P21917	DRD4	Homo sapiens (Human)	467
15953	Somatostatin receptor type 1	P30872	SSTR1	Homo sapiens (Human)	391
15955	Somatostatin receptor type 1	P28646	Sstr1	Rattus norvegicus (Rat)	391
15952	Somatostatin receptor type 2	P30874	SSTR2	Homo sapiens (Human)	369
15959	Somatostatin receptor type 2	P30680	Sstr2	Rattus norvegicus (Rat)	369
15958	Somatostatin receptor type 3	P32745	SSTR3	Homo sapiens (Human)	418
15950	Somatostatin receptor type 4	P31391	SSTR4	Homo sapiens (Human)	388
15954	Somatostatin receptor type 5	P35346	SSTR5	Homo sapiens (Human)	364

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