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

You can:

Ligand

NameCHEMBL227828
Molecular formulaC29H29N3O4S
IUPAC name(3R)-N-[(4R)-7-(aminomethyl)-3,4-dihydro-2H-chromen-4-yl]-3-(naphthalen-2-ylsulfonylamino)-3-phenylpropanamide
Molecular weight515.628
Hydrogen bond acceptor6
Hydrogen bond donor3
XlogP3.4
SynonymsBDBM50209721
(R)-N-((R)-7-(aminomethyl)chroman-4-yl)-3-(naphthalene-3-sulfonamido)-3-phenylpropanamide
Inchi KeyAPFXRXGTYBRQJC-KAYWLYCHSA-N
Inchi IDInChI=1S/C29H29N3O4S/c30-19-20-10-13-25-26(14-15-36-28(25)16-20)31-29(33)18-27(22-7-2-1-3-8-22)32-37(34,35)24-12-11-21-6-4-5-9-23(21)17-24/h1-13,16-17,26-27,32H,14-15,18-19,30H2,(H,31,33)/t26-,27-/m1/s1
PubChem CID16220913
ChEMBLCHEMBL227828
IUPHARN/A
BindingDB50209721
DrugBankN/A

Structure

SDF download

2D structure
Lipinski's druglikenessThis ligand is heavier than 500 daltons.

Known GPCRs

You can:

Total entries: 1
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
10940B1 bradykinin receptorP46663BDKRB1Homo sapiens (Human)353

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