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US9763922, Example 125

E3L014803
Internal ID: BDB014803
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB014803/BDB014803.sdf
Basic Properties
Compound ID
E3L014803
Internal ID
BDB014803
Molecular formula
C22H24N4O2
Molecular weight
376.460000
Exact mass
376.189926
XLogP
3.7439
TPSA
59.3900
HBA / HBD
4 / 1
Rotatable bonds
4
Heavy atoms / rings
28 / 4
Activity summary
IC50 unknown 100.00000000 nM
1 activity record(s) imported
InChIKey
BNIJDOOXTWTXBB-UHFFFAOYSA-N
SMILES
COc1ccc(-c2ccc(Nc3nn(C)c4c3CN(C(C)=O)CC4)cc2)cc1
Aliases
BDBM340596 (preferred) US9763922, Example 125 (source_name) BDBM340596 (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:BDBM340596 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM340596 Open - 10.7270/Q23N25G6
PubChem CID121373244 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(-c2ccc(Nc3nn(C)c4c3CN(C(C)=O)CC4)cc2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB014803/BDB014803.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB014803/BDB014803.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB014803/BDB014803.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB014803/BDB014803.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB014803/BDB014803.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM340596 IC50 100 nM High DOI: 10.7270/Q23N25G6 1