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	CHEMBL205093
Molecular formula	C34H46Cl2N6O5S
IUPAC name	N-[1-[4-[(3S)-3-amino-6-(dimethylamino)hexanoyl]piperazin-1-yl]-2-methyl-1-oxopropan-2-yl]-2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]benzenesulfonamide
Molecular weight	721.739
Hydrogen bond acceptor	9
Hydrogen bond donor	2
XlogP	3.8
Synonyms	BDBM50410927 SCHEMBL4069493
Inchi Key	BYOMNESVGLGCIF-DEOSSOPVSA-N
Inchi ID	InChI=1S/C34H46Cl2N6O5S/c1-22-19-23(2)38-32-25(22)10-7-11-28(32)47-21-26-27(35)12-13-29(31(26)36)48(45,46)39-34(3,4)33(44)42-17-15-41(16-18-42)30(43)20-24(37)9-8-14-40(5)6/h7,10-13,19,24,39H,8-9,14-18,20-21,37H2,1-6H3/t24-/m0/s1
PubChem CID	10439868
ChEMBL	CHEMBL205093
IUPHAR	N/A
BindingDB	50410927
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
35950	B1 bradykinin receptor	P46663	BDKRB1	Homo sapiens (Human)	353
35948	B2 bradykinin receptor	P30411	BDKRB2	Homo sapiens (Human)	391
35949	B2 bradykinin receptor	O70526	BDKRB2	Cavia porcellus (Guinea pig)	372

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