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US9550796, Example 42

E3L012523
Internal ID: BDB012523
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB012523/BDB012523.sdf
Basic Properties
Compound ID
E3L012523
Internal ID
BDB012523
Molecular formula
C25H20Cl2N4O3
Molecular weight
495.366000
Exact mass
494.091246
XLogP
4.1461
TPSA
69.2400
HBA / HBD
3 / 0
Rotatable bonds
3
Heavy atoms / rings
34 / 5
Activity summary
IC50 unknown 310.00000000 nM
1 activity record(s) imported
InChIKey
QWJMFUIHTVAUCH-UHFFFAOYSA-N
SMILES
Cn1c(-c2ccc(=O)n(C)c2)cc2c1C(c1ccc(Cl)cc1)N(c1cc(Cl)c(=O)n(C)c1)C2=O
Aliases
BDBM274245 (preferred) US9550796, Example 42 (source_name) BDBM274245 (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:BDBM274245 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM274245 Open - 10.7270/Q2QN68SK
PubChem CID122553404 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1c(-c2ccc(=O)n(C)c2)cc2c1C(c1ccc(Cl)cc1)N(c1cc(Cl)c(=O)n(C)c1)C2=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB012523/BDB012523.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB012523/BDB012523.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB012523/BDB012523.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB012523/BDB012523.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB012523/BDB012523.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM274245 IC50 310 nM Moderate DOI: 10.7270/Q2QN68SK 1