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US9763922, Example 148

E3L014826
Internal ID: BDB014826
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB014826/BDB014826.sdf
Basic Properties
Compound ID
E3L014826
Internal ID
BDB014826
Molecular formula
C22H24N6O2
Molecular weight
404.474000
Exact mass
404.196074
XLogP
2.4899
TPSA
92.1500
HBA / HBD
5 / 2
Rotatable bonds
4
Heavy atoms / rings
30 / 4
Activity summary
IC50 unknown 120.00000000 nM
1 activity record(s) imported
InChIKey
VMVYBAJPPRPGHX-UHFFFAOYSA-N
SMILES
CNC(=O)c1ccc(-c2ccc(Nc3nn(C)c4c3CN(C(C)=O)CC4)cc2)cn1
Aliases
BDBM340619 (preferred) US9763922, Example 148 (source_name) BDBM340619 (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:BDBM340619 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM340619 Open - 10.7270/Q23N25G6
PubChem CID121373210 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNC(=O)c1ccc(-c2ccc(Nc3nn(C)c4c3CN(C(C)=O)CC4)cc2)cn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB014826/BDB014826.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB014826/BDB014826.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB014826/BDB014826.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB014826/BDB014826.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB014826/BDB014826.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM340619 IC50 120 nM Moderate DOI: 10.7270/Q23N25G6 1