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

NameCHEMBL321223
Molecular formulaC38H30BrN3O6S
IUPAC name1-[4-(8-bromo-7-hydroxy-3-methyl-1,2,4,5-tetrahydro-3-benzazepin-5-yl)phenyl]-3-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)thiourea
Molecular weight736.637
Hydrogen bond acceptor8
Hydrogen bond donor5
XlogP6.7
Synonyms5'-[3-[4-[(7-Bromo-2,3,4,5-tetrahydro-8-hydroxy-3-methyl-1H-3-benzazepin)-1-yl]phenyl]thioureido]-3,6-dihydroxyspiro[9H-xanthene-9,1'(3'H)-isobenzofuran]-3'-one
BDBM50010288
5-[4-(7-bromo-8-hydroxy-3-methyl-2,3,4,5-tetrahydro-1H-benzo[d]azepin-1-yl)anilino(thioxo)methylamino]-3'',6''-dihydroxyspiro[1,3-dihydroisobenzofuran-1,9''-(9''H-xanthene)]-3-one
Inchi KeyAAOCWUJDPXXWHS-UHFFFAOYSA-N
Inchi IDInChI=1S/C38H30BrN3O6S/c1-42-13-12-21-14-32(39)33(45)18-26(21)28(19-42)20-2-4-22(5-3-20)40-37(49)41-23-6-9-29-27(15-23)36(46)48-38(29)30-10-7-24(43)16-34(30)47-35-17-25(44)8-11-31(35)38/h2-11,14-18,28,43-45H,12-13,19H2,1H3,(H2,40,41,49)
PubChem CID15115524
ChEMBLCHEMBL321223
IUPHARN/A
BindingDB50010288
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: 2
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
378D(1A) dopamine receptorP21728DRD1Homo sapiens (Human)446
379D(2) dopamine receptorP14416DRD2Homo sapiens (Human)443

zhanglabzhanggroup.org | +65-6601-1241 | Computing 1, 13 Computing Drive, Singapore 117417