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US10206931, Example 244

E3L016358
Internal ID: BDB016358
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB016358/BDB016358.sdf
Basic Properties
Compound ID
E3L016358
Internal ID
BDB016358
Molecular formula
C18H20N2O3
Molecular weight
312.369000
Exact mass
312.147393
XLogP
3.5134
TPSA
59.5900
HBA / HBD
4 / 2
Rotatable bonds
3
Heavy atoms / rings
23 / 3
Activity summary
IC50 unknown 297.00000000 nM
1 activity record(s) imported
InChIKey
PTLQBEWOMJDLCI-LLVKDONJSA-N
SMILES
COc1cc(OC)cc(-c2cccc3c2N[C@H](C)CC(=O)N3)c1
Aliases
BDBM349436 (preferred) US10206931, Example 244 (source_name) BDBM349436 (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:BDBM349436 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM349436 Open - 10.7270/Q2GM89FR
PubChem CID121278290 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc(OC)cc(-c2cccc3c2N[C@H](C)CC(=O)N3)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB016358/BDB016358.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB016358/BDB016358.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB016358/BDB016358.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB016358/BDB016358.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB016358/BDB016358.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM349436 IC50 297 nM Moderate DOI: 10.7270/Q2GM89FR 1