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US9550796, Example 109

E3L012570
Internal ID: BDB012570
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB012570/BDB012570.sdf
Basic Properties
Compound ID
E3L012570
Internal ID
BDB012570
Molecular formula
C22H18ClF2N7O2
Molecular weight
485.882000
Exact mass
485.117857
XLogP
4.0704
TPSA
97.4200
HBA / HBD
5 / 1
Rotatable bonds
4
Heavy atoms / rings
34 / 5
Activity summary
IC50 > 37000.00000000 nM
1 activity record(s) imported
InChIKey
KDVBPVJMVKBRPB-UHFFFAOYSA-N
SMILES
CC(=O)Nc1cn(C)c2c1C(=O)N(c1cc(C)c3nnc(C(F)F)n3n1)C2c1ccc(Cl)cc1
Aliases
BDBM274308 (preferred) US9550796, Example 109 (source_name) BDBM274308 (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:BDBM274308 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM274308 Open - 10.7270/Q2QN68SK
PubChem CID118095174 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)Nc1cn(C)c2c1C(=O)N(c1cc(C)c3nnc(C(F)F)n3n1)C2c1ccc(Cl)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB012570/BDB012570.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB012570/BDB012570.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB012570/BDB012570.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB012570/BDB012570.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB012570/BDB012570.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM274308 IC50 >37000 nM Low DOI: 10.7270/Q2QN68SK 1