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US10206931, Example 9

E3L016134
Internal ID: BDB016134
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB016134/BDB016134.sdf
Basic Properties
Compound ID
E3L016134
Internal ID
BDB016134
Molecular formula
C20H21N3O2
Molecular weight
335.407000
Exact mass
335.163377
XLogP
3.9580
TPSA
70.2300
HBA / HBD
3 / 3
Rotatable bonds
3
Heavy atoms / rings
25 / 3
Activity summary
IC50 unknown 457.00000000 nM
1 activity record(s) imported
InChIKey
WASWDBYTCCRVLL-OCHBPSSRSA-N
SMILES
CC(=O)Nc1ccccc1/C=C/c1cccc2c1N[C@H](C)CC(=O)N2
Aliases
BDBM349022 (preferred) US10206931, Example 9 (source_name) BDBM349022 (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:BDBM349022 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM349022 Open - 10.7270/Q2GM89FR
PubChem CID121278120 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)Nc1ccccc1/C=C/c1cccc2c1N[C@H](C)CC(=O)N2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB016134/BDB016134.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB016134/BDB016134.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB016134/BDB016134.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB016134/BDB016134.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB016134/BDB016134.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM349022 IC50 457 nM Moderate DOI: 10.7270/Q2GM89FR 1