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US9550796, Example 11

E3L012497
Internal ID: BDB012497
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB012497/BDB012497.sdf
Basic Properties
Compound ID
E3L012497
Internal ID
BDB012497
Molecular formula
C24H22ClN5O3
Molecular weight
463.925000
Exact mass
463.141117
XLogP
4.8639
TPSA
81.7300
HBA / HBD
5 / 0
Rotatable bonds
3
Heavy atoms / rings
33 / 5
Activity summary
IC50 unknown 7300.00000000 nM
1 activity record(s) imported
InChIKey
JVTTVFOTQZIFEV-UHFFFAOYSA-N
SMILES
CCOC(=O)n1cc(C)c2c1C(c1ccc(Cl)cc1)N(c1cc(C)c3nnc(C)n3c1)C2=O
Aliases
BDBM274217 (preferred) US9550796, Example 11 (source_name) BDBM274217 (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:BDBM274217 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM274217 Open - 10.7270/Q2QN68SK
PubChem CID118095200 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOC(=O)n1cc(C)c2c1C(c1ccc(Cl)cc1)N(c1cc(C)c3nnc(C)n3c1)C2=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB012497/BDB012497.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB012497/BDB012497.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB012497/BDB012497.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB012497/BDB012497.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB012497/BDB012497.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM274217 IC50 7300 nM Low DOI: 10.7270/Q2QN68SK 1