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US9550796, Example 46

E3L012527
Internal ID: BDB012527
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB012527/BDB012527.sdf
Basic Properties
Compound ID
E3L012527
Internal ID
BDB012527
Molecular formula
C26H23ClN4O3
Molecular weight
474.948000
Exact mass
474.145868
XLogP
3.8011
TPSA
69.2400
HBA / HBD
3 / 0
Rotatable bonds
3
Heavy atoms / rings
34 / 5
Activity summary
IC50 unknown 280.00000000 nM
1 activity record(s) imported
InChIKey
RGKUFEQXYKVMOO-UHFFFAOYSA-N
SMILES
Cc1cc(N2C(=O)c3cc(-c4ccc(=O)n(C)c4)n(C)c3C2c2ccc(Cl)cc2)cn(C)c1=O
Aliases
BDBM274249 (preferred) US9550796, Example 46 (source_name) BDBM274249 (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:BDBM274249 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM274249 Open - 10.7270/Q2QN68SK
PubChem CID122553469 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(N2C(=O)c3cc(-c4ccc(=O)n(C)c4)n(C)c3C2c2ccc(Cl)cc2)cn(C)c1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB012527/BDB012527.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB012527/BDB012527.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB012527/BDB012527.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB012527/BDB012527.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB012527/BDB012527.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM274249 IC50 280 nM Moderate DOI: 10.7270/Q2QN68SK 1