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US9763922, Example 23

E3L014709
Internal ID: BDB014709
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB014709/BDB014709.sdf
Basic Properties
Compound ID
E3L014709
Internal ID
BDB014709
Molecular formula
C18H23N7O
Molecular weight
353.430000
Exact mass
353.196408
XLogP
1.5970
TPSA
98.9300
HBA / HBD
5 / 3
Rotatable bonds
4
Heavy atoms / rings
26 / 3
Activity summary
IC50 unknown 160.00000000 nM
1 activity record(s) imported
InChIKey
AHKXDTMDERKINI-UHFFFAOYSA-N
SMILES
CNC1=C(C(=N)Nc2ccc(-c3cnn(C)c3)nc2)CN(C(C)=O)CC1
Aliases
BDBM340492 (preferred) US9763922, Example 23 (source_name) BDBM340492 (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:BDBM340492 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM340492 Open - 10.7270/Q23N25G6
PubChem CID138805946 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNC1=C(C(=N)Nc2ccc(-c3cnn(C)c3)nc2)CN(C(C)=O)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB014709/BDB014709.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB014709/BDB014709.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB014709/BDB014709.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB014709/BDB014709.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB014709/BDB014709.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM340492 IC50 160 nM Moderate DOI: 10.7270/Q23N25G6 1