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US9550796, Example 104

E3L012566
Internal ID: BDB012566
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB012566/BDB012566.sdf
Basic Properties
Compound ID
E3L012566
Internal ID
BDB012566
Molecular formula
C25H23ClN6O2
Molecular weight
474.952000
Exact mass
474.157102
XLogP
4.3251
TPSA
78.0700
HBA / HBD
5 / 0
Rotatable bonds
4
Heavy atoms / rings
34 / 7
Activity summary
IC50 unknown 14800.00000000 nM
1 activity record(s) imported
InChIKey
TWYGARCNNFAUNW-UHFFFAOYSA-N
SMILES
Cc1cc(N2C(=O)c3c(C4CC4)cn(C4COC4)c3C2c2ccc(Cl)cc2)nc2c1nnn2C
Aliases
BDBM274303 (preferred) US9550796, Example 104 (source_name) BDBM274303 (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:BDBM274303 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM274303 Open - 10.7270/Q2QN68SK
PubChem CID122553435 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(N2C(=O)c3c(C4CC4)cn(C4COC4)c3C2c2ccc(Cl)cc2)nc2c1nnn2C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB012566/BDB012566.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB012566/BDB012566.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB012566/BDB012566.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB012566/BDB012566.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB012566/BDB012566.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM274303 IC50 14800 nM Low DOI: 10.7270/Q2QN68SK 1