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US9763922, Example 190

E3L014864
Internal ID: BDB014864
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB014864/BDB014864.sdf
Basic Properties
Compound ID
E3L014864
Internal ID
BDB014864
Molecular formula
C19H25N5O2
Molecular weight
355.442000
Exact mass
355.200825
XLogP
1.9758
TPSA
79.2600
HBA / HBD
4 / 2
Rotatable bonds
5
Heavy atoms / rings
26 / 3
Activity summary
IC50 unknown 870.00000000 nM
1 activity record(s) imported
InChIKey
JJOSDLXMCZVXLH-UHFFFAOYSA-N
SMILES
CCNC(=O)Cn1nc(Nc2cccc(C)c2)c2c1CCN(C(C)=O)C2
Aliases
BDBM340663 (preferred) US9763922, Example 190 (source_name) BDBM340663 (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:BDBM340663 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM340663 Open - 10.7270/Q23N25G6
PubChem CID121372895 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCNC(=O)Cn1nc(Nc2cccc(C)c2)c2c1CCN(C(C)=O)C2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB014864/BDB014864.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB014864/BDB014864.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB014864/BDB014864.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB014864/BDB014864.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB014864/BDB014864.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM340663 IC50 870 nM Moderate DOI: 10.7270/Q23N25G6 1