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

NameCHEMBL372529
Molecular formulaC30H31Cl2F2N5O3
IUPAC name4-[4-[2-(2,4-dichlorophenyl)ethylcarbamoyl]-2-[(3,4-difluorobenzoyl)amino]phenyl]-N-ethyl-1,4-diazepane-1-carboxamide
Molecular weight618.507
Hydrogen bond acceptor6
Hydrogen bond donor3
XlogP5.4
SynonymsBDBM50175182
SCHEMBL4589103
4-(4-((2,4-dichlorophenethyl)carbamoyl)-2-(3,4-difluorobenzamido)phenyl)-N-ethyl-1,4-diazepane-1-carboxamide
Inchi KeyAGDLGOIDLZWXJE-UHFFFAOYSA-N
Inchi IDInChI=1S/C30H31Cl2F2N5O3/c1-2-35-30(42)39-13-3-12-38(14-15-39)27-9-6-21(28(40)36-11-10-19-4-7-22(31)18-23(19)32)17-26(27)37-29(41)20-5-8-24(33)25(34)16-20/h4-9,16-18H,2-3,10-15H2,1H3,(H,35,42)(H,36,40)(H,37,41)
PubChem CID15605137
ChEMBLCHEMBL372529
IUPHARN/A
BindingDB50175182
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: 1
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
4788C-X-C chemokine receptor type 3P49682CXCR3Homo sapiens (Human)368

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