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Indirubin derivative, 28a

E3L003748
Internal ID: BDB003748
Activity data available Local docking-ready structure
Dock with P21583
Structure
/e3_file/ligand_db/generated/BDB003748/BDB003748.sdf
Basic Properties
Compound ID
E3L003748
Internal ID
BDB003748
Molecular formula
C22H26N4O4S
Molecular weight
442.541000
Exact mass
442.167476
XLogP
1.8982
TPSA
102.3100
HBA / HBD
6 / 2
Rotatable bonds
6
Heavy atoms / rings
31 / 4
Activity summary
IC50 > 10000.00000000 nM
2 activity record(s) imported
InChIKey
BBKQDKWGGKCIQA-UHFFFAOYSA-N
SMILES
CN(C)CCN(C)S(=O)(=O)c1ccc2c(c1)C(C1=Nc3ccccc3C1(C)O)C(=O)N2
Aliases
BDBM84553 (preferred) Indirubin derivative, 28a (source_name) BDBM84553 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P21583 KITLG;MGF;SCF
Kit ligand		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM84553 medium
; target=Kit ligand
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM84553 Open - 10.1002/cbic.200400108 PMID: 15742375
PubChem CID91898890 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(C)CCN(C)S(=O)(=O)c1ccc2c(c1)C(C1=Nc3ccccc3C1(C)O)C(=O)N2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003748/BDB003748.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003748/BDB003748.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003748/BDB003748.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003748/BDB003748.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003748/BDB003748.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Kit ligand
P21583
E3 ligase component 		BindingDB:BDBM84553 IC50 >10000 nM Low DOI: 10.1002/cbic.200400108
PMID: 15742375 		2 source records