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BDBM748895

E3L038865
Internal ID: BDB038865
Activity data available Local docking-ready structure
Dock with Q13619
Structure
/e3_file/ligand_db/generated/BDB038865/BDB038865.sdf
Basic Properties
Compound ID
E3L038865
Internal ID
BDB038865
Molecular formula
C19H16N4O2
Molecular weight
332.363000
Exact mass
332.127326
XLogP
3.2746
TPSA
94.1300
HBA / HBD
3 / 3
Rotatable bonds
4
Heavy atoms / rings
25 / 4
Activity summary
IC50 unknown 3790.00000000 nM
1 activity record(s) imported
InChIKey
NPSLIGQOEFZMPV-VXPUYCOJSA-N
SMILES
Cc1c(/C(=N\CC(=O)O)c2ccc3[nH]ncc3c2)[nH]c2ccccc12
Aliases
BDBM748895 (preferred) BDBM748895 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q13619 CUL4A
Cullin-4A		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM748895 medium
; target=Streptavidin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM748895 Open - 10.7270/Q2959P4M
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1c(/C(=N\CC(=O)O)c2ccc3[nH]ncc3c2)[nH]c2ccccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB038865/BDB038865.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB038865/BDB038865.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB038865/BDB038865.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB038865/BDB038865.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB038865/BDB038865.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Streptavidin
Q13619
E3 ligase component 		BindingDB:BDBM748895 IC50 3790 nM Low DOI: 10.7270/Q2959P4M 1