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US10206931, Example 74

E3L016198
Internal ID: BDB016198
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB016198/BDB016198.sdf
Basic Properties
Compound ID
E3L016198
Internal ID
BDB016198
Molecular formula
C19H21N3O3
Molecular weight
339.395000
Exact mass
339.158292
XLogP
3.4802
TPSA
79.4600
HBA / HBD
4 / 3
Rotatable bonds
4
Heavy atoms / rings
25 / 3
Activity summary
IC50 unknown 266.00000000 nM
1 activity record(s) imported
InChIKey
DQQDTOYFMUHZAE-GFCCVEGCSA-N
SMILES
CCOc1cccc(NC(=O)c2cccc3c2N[C@H](C)CC(=O)N3)c1
Aliases
BDBM349267 (preferred) US10206931, Example 74 (source_name) BDBM349267 (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:BDBM349267 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM349267 Open - 10.7270/Q2GM89FR
PubChem CID121278001 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOc1cccc(NC(=O)c2cccc3c2N[C@H](C)CC(=O)N3)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB016198/BDB016198.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB016198/BDB016198.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB016198/BDB016198.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB016198/BDB016198.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB016198/BDB016198.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM349267 IC50 266 nM Moderate DOI: 10.7270/Q2GM89FR 1