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

NameCHEMBL325742
Molecular formulaC26H23Cl2N3O4S
IUPAC namebenzyl N-[2-[2,4-dichloro-N-methyl-3-[(2-methyl-1,3-benzothiazol-4-yl)oxymethyl]anilino]-2-oxoethyl]carbamate
Molecular weight544.447
Hydrogen bond acceptor6
Hydrogen bond donor1
XlogP6.1
SynonymsBDBM50074996
SCHEMBL8632906
({[2,4-Dichloro-3-(2-methyl-benzothiazol-4-yloxymethyl)-phenyl]-methyl-carbamoyl}-methyl)-carbamic acid benzyl ester
Inchi KeyBVOSSPZCIPMSJY-UHFFFAOYSA-N
Inchi IDInChI=1S/C26H23Cl2N3O4S/c1-16-30-25-21(9-6-10-22(25)36-16)34-15-18-19(27)11-12-20(24(18)28)31(2)23(32)13-29-26(33)35-14-17-7-4-3-5-8-17/h3-12H,13-15H2,1-2H3,(H,29,33)
PubChem CID15388870
ChEMBLCHEMBL325742
IUPHARN/A
BindingDB50074996
DrugBankN/A

Structure

SDF download

2D structure
Lipinski's druglikenessThis ligand is heavier than 500 daltons.
This ligand has a partition coefficient log P greater than 5.

Known GPCRs

You can:

Total entries: 2
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
33937B2 bradykinin receptorO70526BDKRB2Cavia porcellus (Guinea pig)372
33938B2 bradykinin receptorP30411BDKRB2Homo sapiens (Human)391

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