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US10206931, Example 29

E3L016154
Internal ID: BDB016154
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB016154/BDB016154.sdf
Basic Properties
Compound ID
E3L016154
Internal ID
BDB016154
Molecular formula
C21H23N3O
Molecular weight
333.435000
Exact mass
333.184112
XLogP
4.8609
TPSA
46.0600
HBA / HBD
2 / 2
Rotatable bonds
3
Heavy atoms / rings
25 / 4
Activity summary
IC50 unknown 331.00000000 nM
1 activity record(s) imported
InChIKey
KBRAPGHBJMMYIH-CQSZACIVSA-N
SMILES
CCCn1c(-c2cccc3c2N[C@H](C)CC(=O)N3)cc2ccccc21
Aliases
BDBM349222 (preferred) US10206931, Example 29 (source_name) BDBM349222 (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:BDBM349222 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM349222 Open - 10.7270/Q2GM89FR
PubChem CID121278203 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCn1c(-c2cccc3c2N[C@H](C)CC(=O)N3)cc2ccccc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB016154/BDB016154.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB016154/BDB016154.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB016154/BDB016154.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB016154/BDB016154.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB016154/BDB016154.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM349222 IC50 331 nM Moderate DOI: 10.7270/Q2GM89FR 1