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US10206931, Example 2

E3L016127
Internal ID: BDB016127
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB016127/BDB016127.sdf
Basic Properties
Compound ID
E3L016127
Internal ID
BDB016127
Molecular formula
C17H17N3O
Molecular weight
279.343000
Exact mass
279.137162
XLogP
3.3946
TPSA
54.0200
HBA / HBD
3 / 2
Rotatable bonds
2
Heavy atoms / rings
21 / 3
Activity summary
IC50 unknown 704.00000000 nM
1 activity record(s) imported
InChIKey
MKCWPNKJBGVUQQ-IDVQTMNDSA-N
SMILES
C[C@@H]1CC(=O)Nc2cccc(/C=C/c3ccccn3)c2N1
Aliases
BDBM348893 (preferred) US10206931, Example 2 (source_name) BDBM348893 (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:BDBM348893 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM348893 Open - 10.7270/Q2GM89FR
PubChem CID121278169 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@@H]1CC(=O)Nc2cccc(/C=C/c3ccccn3)c2N1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB016127/BDB016127.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB016127/BDB016127.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB016127/BDB016127.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB016127/BDB016127.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB016127/BDB016127.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM348893 IC50 704 nM Moderate DOI: 10.7270/Q2GM89FR 1