< Back to small molecule database

BDBM50269854

E3L050518
Internal ID: BDB050518
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB050518/BDB050518.sdf
Basic Properties
Compound ID
E3L050518
Internal ID
BDB050518
Molecular formula
C12H16N2O2
Molecular weight
220.272000
Exact mass
220.121178
XLogP
1.9217
TPSA
41.5700
HBA / HBD
2 / 1
Rotatable bonds
0
Heavy atoms / rings
16 / 2
Activity summary
IC50 unknown 18000.00000000 nM
1 activity record(s) imported
InChIKey
FWSAWLIRIYMUOD-SECBINFHSA-N
SMILES
CNC(=O)N1C[C@@H](C)Oc2cc(C)ccc21
Aliases
BDBM50269854 (preferred) (2R)-N,2,7-trimethyl-2,3-dihydro-4H-1,4-benzoxazine-4-carboxamide (source_name) BDBM50269854 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q92793 CREBBP;CBP
CREB-binding protein		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50269854 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50269854 Open - 10.1021/acs.jmedchem.7b00796 PMID: 28892380
PubChem CID95991007 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNC(=O)N1C[C@@H](C)Oc2cc(C)ccc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB050518/BDB050518.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB050518/BDB050518.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB050518/BDB050518.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB050518/BDB050518.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB050518/BDB050518.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM50269854 IC50 18000 nM Low DOI: 10.1021/acs.jmedchem.7b00796
PMID: 28892380 		1