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US9550796, Example 134

E3L012595
Internal ID: BDB012595
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB012595/BDB012595.sdf
Basic Properties
Compound ID
E3L012595
Internal ID
BDB012595
Molecular formula
C25H24ClF2N7O2
Molecular weight
527.963000
Exact mass
527.164807
XLogP
4.2171
TPSA
87.7700
HBA / HBD
5 / 1
Rotatable bonds
6
Heavy atoms / rings
37 / 5
Activity summary
IC50 > 37000.00000000 nM
1 activity record(s) imported
InChIKey
FESHYOISGIZOBW-UHFFFAOYSA-N
SMILES
Cc1cc(N2C(=O)c3c(NC(=O)CN(C)C)cn(C)c3C2c2ccc(Cl)cc2)cn2c(C(F)F)nnc12
Aliases
BDBM274333 (preferred) US9550796, Example 134 (source_name) BDBM274333 (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:BDBM274333 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM274333 Open - 10.7270/Q2QN68SK
PubChem CID118095176 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(N2C(=O)c3c(NC(=O)CN(C)C)cn(C)c3C2c2ccc(Cl)cc2)cn2c(C(F)F)nnc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB012595/BDB012595.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB012595/BDB012595.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB012595/BDB012595.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB012595/BDB012595.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB012595/BDB012595.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM274333 IC50 >37000 nM Low DOI: 10.7270/Q2QN68SK 1