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

NameCHEMBL372528
Molecular formulaC29H31Cl2N5O3
IUPAC name4-[2-[(3-chlorobenzoyl)amino]-4-[(4-chlorophenyl)methylcarbamoyl]phenyl]-N-ethyl-1,4-diazepane-1-carboxamide
Molecular weight568.499
Hydrogen bond acceptor4
Hydrogen bond donor3
XlogP4.7
SynonymsBDBM50175177
SCHEMBL4587795
4-(4-((4-chlorobenzyl)carbamoyl)-2-(3-chlorobenzamido)phenyl)-N-ethyl-1,4-diazepane-1-carboxamide
Inchi KeyAHYZNRZNKMJRFI-UHFFFAOYSA-N
Inchi IDInChI=1S/C29H31Cl2N5O3/c1-2-32-29(39)36-14-4-13-35(15-16-36)26-12-9-22(27(37)33-19-20-7-10-23(30)11-8-20)18-25(26)34-28(38)21-5-3-6-24(31)17-21/h3,5-12,17-18H,2,4,13-16,19H2,1H3,(H,32,39)(H,33,37)(H,34,38)
PubChem CID44406274
ChEMBLCHEMBL372528
IUPHARN/A
BindingDB50175177
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
6003C-X-C chemokine receptor type 3P49682CXCR3Homo sapiens (Human)368

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