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I-TASSER QUARK LOMETS COACH COFACTOR MetaGO MUSTER CEthreader SEGMER FG-MD ModRefiner REMO DEMO SPRING COTH BSpred ANGLOR EDock BSP-SLIM SAXSTER FUpred ThreaDom ThreaDomEx EvoDesign GPCR-I-TASSER MAGELLAN BindProf BindProfX SSIPe ResQ IonCom STRUM DAMpred

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BioLiP E. coli GLASS GPCR-HGmod GPCR-RD GPCR-EXP Tara-3D TM-fold DECOYS POTENTIAL RW/RWplus EvoEF HPSF THE-DB CASP7 CASP8 CASP9 CASP10 CASP11 CASP12 CASP13

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Ligand

NameSCHEMBL10182621
Molecular formulaC26H23ClF2N8O4
IUPAC nameN-[3-[[(1R)-1-[4-[5-chloro-3-fluoro-2-(2-methyltetrazol-5-yl)phenyl]-2-fluorophenyl]ethyl]carbamoyl]oxetan-3-yl]-2-methoxypyrimidine-5-carboxamide
Molecular weight584.969
Hydrogen bond acceptor11
Hydrogen bond donor2
XlogP2.8
SynonymsBDBM140571
US8912221, 44
Inchi KeyBQYDRNLLJKBIEI-CYBMUJFWSA-N
Inchi IDInChI=1S/C26H23ClF2N8O4/c1-13(32-24(39)26(11-41-12-26)33-23(38)15-9-30-25(40-3)31-10-15)17-5-4-14(6-19(17)28)18-7-16(27)8-20(29)21(18)22-34-36-37(2)35-22/h4-10,13H,11-12H2,1-3H3,(H,32,39)(H,33,38)/t13-/m1/s1
PubChem CID57383099
ChEMBLN/A
IUPHARN/A
BindingDB140571
DrugBankN/A

Structure

SDF download

2D structure
Lipinski's druglikenessThis ligand has more than 10 hydrogen bond acceptor.
This ligand is heavier than 500 daltons.

Known GPCRs

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Total entries: 1
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
558220B1 bradykinin receptorP46663BDKRB1Homo sapiens (Human)353

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