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US9550796, Example 117

E3L012578
Internal ID: BDB012578
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB012578/BDB012578.sdf
Basic Properties
Compound ID
E3L012578
Internal ID
BDB012578
Molecular formula
C26H25ClN6O2
Molecular weight
488.979000
Exact mass
488.172752
XLogP
4.0335
TPSA
75.7400
HBA / HBD
4 / 0
Rotatable bonds
3
Heavy atoms / rings
35 / 6
Activity summary
IC50 unknown 13700.00000000 nM
1 activity record(s) imported
InChIKey
RJDVRXGILIWOCC-UHFFFAOYSA-N
SMILES
CC(=O)N1CC(c2cn(C)c3c2C(=O)N(c2cc(C)c4nnc(C)n4c2)C3c2ccc(Cl)cc2)C1
Aliases
BDBM274316 (preferred) US9550796, Example 117 (source_name) BDBM274316 (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:BDBM274316 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM274316 Open - 10.7270/Q2QN68SK
PubChem CID122553475 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)N1CC(c2cn(C)c3c2C(=O)N(c2cc(C)c4nnc(C)n4c2)C3c2ccc(Cl)cc2)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB012578/BDB012578.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB012578/BDB012578.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB012578/BDB012578.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB012578/BDB012578.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB012578/BDB012578.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM274316 IC50 13700 nM Low DOI: 10.7270/Q2QN68SK 1