Home Research COVID-19 Services Publications People Teaching Job Opening News Forum --> -->
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

BioLiP

PDB CCD ID: IRB
Number of entries in BioLiP: 1
Chemical formula: C17 H10 Br N3 O4
InChI: InChI=1S/C17H10BrN3O4/c18-10-3-1-2-8-12(16(22)20-13(8)10)15-14(21-25)9-6-7(17(23)24)4-5-11(9)19-15/h1-6,19,25H,(H,20,22)(H,23,24)/b15-12-,21-14+
InChIKey: UHBJSHHMZNYBAE-HQMCVCOQSA-N
SMILES:
SoftwareSMILES
CACTVS 3.352ON=C1C(Nc2ccc(cc12)C(O)=O)=C3C(=O)Nc4c(Br)cccc34
OpenEye OEToolkits 1.7.0c1cc\2c(c(c1)Br)NC(=O)/C2=C\3/C(=N/O)/c4cc(ccc4N3)C(=O)O
CACTVS 3.352O\N=C1\C(Nc2ccc(cc12)C(O)=O)=C3\C(=O)Nc4c(Br)cccc34
OpenEye OEToolkits 1.7.0c1cc2c(c(c1)Br)NC(=O)C2=C3C(=NO)c4cc(ccc4N3)C(=O)O
Name:(2Z,3E)-7'-bromo-3-(hydroxyimino)-2'-oxo-1,1',2',3-tetrahydro-2,3'-biindole-5-carboxylic acid;
Indirubin-3'-monoxime derivative, (2Z,3E)-7'-bromo-3-(hydroxyimino)-2'-oxo-[2,3'-biindolinylidene]-5-carboxylic acid
ChEMBL: CHEMBL1233659
ZINC: ZINC000101658932
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).

    • yangzhanglabumich.edu | (734) 647-1549 | 100 Washtenaw Avenue, Ann Arbor, MI 48109-2218