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US9550796, Example 89

E3L012552
Internal ID: BDB012552
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB012552/BDB012552.sdf
Basic Properties
Compound ID
E3L012552
Internal ID
BDB012552
Molecular formula
C20H15ClN4O2
Molecular weight
378.819000
Exact mass
378.088353
XLogP
2.9987
TPSA
71.0300
HBA / HBD
3 / 0
Rotatable bonds
2
Heavy atoms / rings
27 / 4
Activity summary
IC50 unknown 10650.00000000 nM
1 activity record(s) imported
InChIKey
WGVAADOVZXANRM-UHFFFAOYSA-N
SMILES
Cn1ccc2c1C(c1ccc(C#N)cc1)N(c1cc(Cl)c(=O)n(C)c1)C2=O
Aliases
BDBM274288 (preferred) US9550796, Example 89 (source_name) BDBM274288 (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:BDBM274288 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM274288 Open - 10.7270/Q2QN68SK
PubChem CID118095300 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1ccc2c1C(c1ccc(C#N)cc1)N(c1cc(Cl)c(=O)n(C)c1)C2=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB012552/BDB012552.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB012552/BDB012552.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB012552/BDB012552.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB012552/BDB012552.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB012552/BDB012552.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM274288 IC50 10650 nM Low DOI: 10.7270/Q2QN68SK 1