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US10206931, Example 222

E3L016336
Internal ID: BDB016336
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB016336/BDB016336.sdf
Basic Properties
Compound ID
E3L016336
Internal ID
BDB016336
Molecular formula
C17H18N2O2
Molecular weight
282.343000
Exact mass
282.136828
XLogP
3.5048
TPSA
50.3600
HBA / HBD
3 / 2
Rotatable bonds
2
Heavy atoms / rings
21 / 3
Activity summary
IC50 unknown 791.00000000 nM
1 activity record(s) imported
InChIKey
HZQOKLVFESHNDG-LLVKDONJSA-N
SMILES
COc1ccccc1-c1cccc2c1N[C@H](C)CC(=O)N2
Aliases
BDBM349414 (preferred) US10206931, Example 222 (source_name) BDBM349414 (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:BDBM349414 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM349414 Open - 10.7270/Q2GM89FR
PubChem CID121277954 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccccc1-c1cccc2c1N[C@H](C)CC(=O)N2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB016336/BDB016336.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB016336/BDB016336.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB016336/BDB016336.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB016336/BDB016336.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB016336/BDB016336.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM349414 IC50 791 nM Moderate DOI: 10.7270/Q2GM89FR 1