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

NameSCHEMBL433646
Molecular formulaC27H21F4N5O2
IUPAC name3-fluoro-4-[4-oxo-3-prop-2-ynyl-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonyl]benzonitrile
Molecular weight523.492
Hydrogen bond acceptor8
Hydrogen bond donor1
XlogP3.0
SynonymsCHEMBL3734004
BDBM195613
US9206173, 1
Inchi KeyADILCYSDZPCUMZ-INIZCTEOSA-N
Inchi IDInChI=1S/C27H21F4N5O2/c1-3-11-36-25(38)21-15-35(24(37)20-9-4-17(14-32)13-22(20)28)12-10-23(21)34-26(36)33-16(2)18-5-7-19(8-6-18)27(29,30)31/h1,4-9,13,16H,10-12,15H2,2H3,(H,33,34)/t16-/m0/s1
PubChem CID87106075
ChEMBLCHEMBL3734004
IUPHARN/A
BindingDB195613
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
535979Prolactin-releasing peptide receptorP49683PRLHRHomo sapiens (Human)370

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