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BDBM84534

E3L003747
Internal ID: BDB003747
Activity data available Local docking-ready structure
Dock with P21583
Structure
/e3_file/ligand_db/generated/BDB003747/BDB003747.sdf
Basic Properties
Compound ID
E3L003747
Internal ID
BDB003747
Molecular formula
C16H10N2O5S
Molecular weight
342.332000
Exact mass
342.031042
XLogP
1.9049
TPSA
112.5700
HBA / HBD
5 / 3
Rotatable bonds
1
Heavy atoms / rings
24 / 4
Activity summary
IC50 > 10000.00000000 nM
1 activity record(s) imported
InChIKey
IHBOEHLUIBMBMY-UHFFFAOYSA-N
SMILES
O=C1Nc2ccc(S(=O)(=O)O)cc2C1=C1Nc2ccccc2C1=O
Aliases
BDBM84534 (preferred) BDBM84534 (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:BDBM84534 medium
; target=Kit ligand
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM84534 Open - 10.1002/cbic.200400108 PMID: 15742375
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1Nc2ccc(S(=O)(=O)O)cc2C1=C1Nc2ccccc2C1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003747/BDB003747.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003747/BDB003747.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003747/BDB003747.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003747/BDB003747.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003747/BDB003747.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Kit ligand
P21583
E3 ligase component 		BindingDB:BDBM84534 IC50 >10000 nM Low DOI: 10.1002/cbic.200400108
PMID: 15742375 		1