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	CHEMBL445357
Molecular formula	C30H33Cl2N3O3S2
IUPAC name	(2R)-2-(benzylamino)-3-[(3,4-dichlorophenyl)methylsulfanyl]-1-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)propan-1-one
Molecular weight	618.632
Hydrogen bond acceptor	6
Hydrogen bond donor	1
XlogP	5.4
Synonyms	BDBM50070983 2-benzylamino-3-(3,4-dichlorobenzylsulfanyl)-1-[1-methylsulfonylspiro[2,3-dihydro-1H-indole-3,4''-(hexahydropyridine)]-1-yl]-(2R)-propan-1-one
Inchi Key	AIQHFECKTSSXEZ-MHZLTWQESA-N
Inchi ID	InChI=1S/C30H33Cl2N3O3S2/c1-40(37,38)35-21-30(24-9-5-6-10-28(24)35)13-15-34(16-14-30)29(36)27(33-18-22-7-3-2-4-8-22)20-39-19-23-11-12-25(31)26(32)17-23/h2-12,17,27,33H,13-16,18-21H2,1H3/t27-/m0/s1
PubChem CID	44297293
ChEMBL	CHEMBL445357
IUPHAR	N/A
BindingDB	50070983
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand is heavier than 500 daltons. 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
6452	Substance-P receptor	P25103	TACR1	Homo sapiens (Human)	407

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