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2-Benzyl-2,3-dihydro-1H-naphtho(1,2-e)(1,3)oxazin-9-ol

E3L001409
Internal ID: BDB001409
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB001409/BDB001409.sdf
Basic Properties
Compound ID
E3L001409
Internal ID
BDB001409
Molecular formula
C19H17NO2
Molecular weight
291.350000
Exact mass
291.125929
XLogP
3.8975
TPSA
32.7000
HBA / HBD
3 / 1
Rotatable bonds
2
Heavy atoms / rings
22 / 4
Activity summary
IC50 > 250000.00000000 nM
1 activity record(s) imported
InChIKey
CLOONOJPKIVAIE-UHFFFAOYSA-N
SMILES
Oc1ccc2ccc3c(c2c1)CN(Cc1ccccc1)CO3
Aliases
BDBM31277 (preferred) 2-Benzyl-2,3-dihydro-1H-naphtho(1,2-e)(1,3)oxazin-9-ol (source_name) BDBM31277 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q00987 MDM2
E3 ubiquitin-protein ligase Mdm2		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM31277 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM31277 Open - 10.1021/bi000930v PMID: 11148027
PubChem CID259166 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Oc1ccc2ccc3c(c2c1)CN(Cc1ccccc1)CO3 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001409/BDB001409.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001409/BDB001409.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001409/BDB001409.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001409/BDB001409.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001409/BDB001409.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM31277 IC50 >250000 nM Low DOI: 10.1021/bi000930v
PMID: 11148027 		1