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US9550796, Example 69

E3L012539
Internal ID: BDB012539
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB012539/BDB012539.sdf
Basic Properties
Compound ID
E3L012539
Internal ID
BDB012539
Molecular formula
C21H20ClN3O2
Molecular weight
381.863000
Exact mass
381.124405
XLogP
3.7438
TPSA
47.2400
HBA / HBD
2 / 0
Rotatable bonds
2
Heavy atoms / rings
27 / 4
Activity summary
IC50 unknown 1200.00000000 nM
1 activity record(s) imported
InChIKey
DUZXHNLPDHPTHC-UHFFFAOYSA-N
SMILES
Cc1cc(N2C(=O)c3cc(C)n(C)c3C2c2ccc(Cl)cc2)cn(C)c1=O
Aliases
BDBM274271 (preferred) US9550796, Example 69 (source_name) BDBM274271 (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:BDBM274271 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM274271 Open - 10.7270/Q2QN68SK
PubChem CID122553473 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(N2C(=O)c3cc(C)n(C)c3C2c2ccc(Cl)cc2)cn(C)c1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB012539/BDB012539.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB012539/BDB012539.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB012539/BDB012539.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB012539/BDB012539.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB012539/BDB012539.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM274271 IC50 1200 nM Low DOI: 10.7270/Q2QN68SK 1