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 DMFold 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

NameSCHEMBL434957
Molecular formulaC28H23F4N5O2
IUPAC name4-[3-but-2-ynyl-4-oxo-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonyl]-3-fluorobenzonitrile
Molecular weight537.519
Hydrogen bond acceptor8
Hydrogen bond donor1
XlogP3.5
SynonymsUS9206173, 2406
CHEMBL3734012
BDBM195644
Inchi KeyQBJKBZBEHOZUTC-KRWDZBQOSA-N
Inchi IDInChI=1S/C28H23F4N5O2/c1-3-4-12-37-26(39)22-16-36(25(38)21-10-5-18(15-33)14-23(21)29)13-11-24(22)35-27(37)34-17(2)19-6-8-20(9-7-19)28(30,31)32/h5-10,14,17H,11-13,16H2,1-2H3,(H,34,35)/t17-/m0/s1
PubChem CID57378923
ChEMBLCHEMBL3734012
IUPHARN/A
BindingDB195644
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
543361Prolactin-releasing peptide receptorP49683PRLHRHomo sapiens (Human)370

zhanglabzhanggroup.org | (734) 647-1549 | 100 Washtenaw Avenue, Ann Arbor, MI 48109-2218