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US9550796, Example 22

E3L012505
Internal ID: BDB012505
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB012505/BDB012505.sdf
Basic Properties
Compound ID
E3L012505
Internal ID
BDB012505
Molecular formula
C23H20ClN5O3
Molecular weight
449.898000
Exact mass
449.125467
XLogP
4.5554
TPSA
81.7300
HBA / HBD
5 / 0
Rotatable bonds
3
Heavy atoms / rings
32 / 5
Activity summary
IC50 unknown 12500.00000000 nM
1 activity record(s) imported
InChIKey
SFZBPQNERSUWOW-UHFFFAOYSA-N
SMILES
CCOC(=O)n1ccc2c1C(c1ccc(Cl)cc1)N(c1cc(C)c3nnc(C)n3c1)C2=O
Aliases
BDBM274226 (preferred) US9550796, Example 22 (source_name) BDBM274226 (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:BDBM274226 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM274226 Open - 10.7270/Q2QN68SK
PubChem CID118095179 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOC(=O)n1ccc2c1C(c1ccc(Cl)cc1)N(c1cc(C)c3nnc(C)n3c1)C2=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB012505/BDB012505.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB012505/BDB012505.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB012505/BDB012505.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB012505/BDB012505.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB012505/BDB012505.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM274226 IC50 12500 nM Low DOI: 10.7270/Q2QN68SK 1