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	CHEMBL214671
Molecular formula	C27H29N3O5S2
IUPAC name	butyl N-[3-[4-(imidazol-1-ylmethyl)phenyl]-5-[(3-methoxyphenyl)methyl]thiophen-2-yl]sulfonylcarbamate
Molecular weight	539.665
Hydrogen bond acceptor	7
Hydrogen bond donor	1
XlogP	5.6
Synonyms	BDBM50199323 N-butyloxycarbonyl-3-(4-imidazol-1-ylmethylphenyl)-5-(3-methoxy-benzyl)thiophene-2-sulfonamide
Inchi Key	BECFIRDMFABPHG-UHFFFAOYSA-N
Inchi ID	InChI=1S/C27H29N3O5S2/c1-3-4-14-35-27(31)29-37(32,33)26-25(17-24(36-26)16-21-6-5-7-23(15-21)34-2)22-10-8-20(9-11-22)18-30-13-12-28-19-30/h5-13,15,17,19H,3-4,14,16,18H2,1-2H3,(H,29,31)
PubChem CID	11994288
ChEMBL	CHEMBL214671
IUPHAR	N/A
BindingDB	50199323
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
21431	Type-2 angiotensin II receptor	P35351	Agtr2	Rattus norvegicus (Rat)	363
21432	Type-2 angiotensin II receptor	P50052	AGTR2	Homo sapiens (Human)	363

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