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US9550796, Example 56

E3L012531
Internal ID: BDB012531
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB012531/BDB012531.sdf
Basic Properties
Compound ID
E3L012531
Internal ID
BDB012531
Molecular formula
C25H22ClN5O3
Molecular weight
475.936000
Exact mass
475.141117
XLogP
3.9010
TPSA
82.2500
HBA / HBD
5 / 0
Rotatable bonds
4
Heavy atoms / rings
34 / 5
Activity summary
IC50 unknown 130.00000000 nM
1 activity record(s) imported
InChIKey
WQEGQSRMXSLEON-OAQYLSRUSA-N
SMILES
COc1ncc(-c2cc3c(n2C)[C@@H](c2ccc(Cl)cc2)N(c2cc(C)c(=O)n(C)c2)C3=O)cn1
Aliases
BDBM274259 (preferred) US9550796, Example 56 (source_name) BDBM274259 (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:BDBM274259 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM274259 Open - 10.7270/Q2QN68SK
PubChem CID122553460 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ncc(-c2cc3c(n2C)[C@@H](c2ccc(Cl)cc2)N(c2cc(C)c(=O)n(C)c2)C3=O)cn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB012531/BDB012531.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB012531/BDB012531.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB012531/BDB012531.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB012531/BDB012531.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB012531/BDB012531.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM274259 IC50 130 nM Moderate DOI: 10.7270/Q2QN68SK 1