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US12486251, Example 59

E3L003345
Internal ID: BDB003345
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB003345/BDB003345.sdf
Basic Properties
Compound ID
E3L003345
Internal ID
BDB003345
Molecular formula
C21H23N3O2
Molecular weight
349.434000
Exact mass
349.179027
XLogP
2.0490
TPSA
64.9300
HBA / HBD
4 / 2
Rotatable bonds
2
Heavy atoms / rings
26 / 4
Activity summary
IC50 unknown 402.00000000 nM
1 activity record(s) imported
InChIKey
UAJZBIHOOROSJX-UHFFFAOYSA-N
SMILES
CNC(=O)C1Cc2ccccc2C(N2CCCc3cc(CO)ccc32)=N1
Aliases
BDBM70225 (preferred) US12486251, Example 59 (source_name) BDBM70225 (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:BDBM70225 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM70225 Open - 10.1016/j.bmcl.2008.05.064
PubChem CID178254938 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNC(=O)C1Cc2ccccc2C(N2CCCc3cc(CO)ccc32)=N1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003345/BDB003345.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003345/BDB003345.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003345/BDB003345.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003345/BDB003345.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003345/BDB003345.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM70225 IC50 402 nM Moderate DOI: 10.1016/j.bmcl.2008.05.064 1