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US9550796, Example 80

E3L012544
Internal ID: BDB012544
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB012544/BDB012544.sdf
Basic Properties
Compound ID
E3L012544
Internal ID
BDB012544
Molecular formula
C20H17ClFN3O2
Molecular weight
385.826000
Exact mass
385.099333
XLogP
3.5745
TPSA
47.2400
HBA / HBD
2 / 0
Rotatable bonds
2
Heavy atoms / rings
27 / 4
Activity summary
IC50 unknown 1500.00000000 nM
1 activity record(s) imported
InChIKey
DTIQMIRHDCHPIP-UHFFFAOYSA-N
SMILES
Cc1cc(N2C(=O)c3ccn(C)c3C2c2ccc(Cl)c(F)c2)cn(C)c1=O
Aliases
BDBM274279 (preferred) US9550796, Example 80 (source_name) BDBM274279 (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:BDBM274279 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM274279 Open - 10.7270/Q2QN68SK
PubChem CID122553433 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(N2C(=O)c3ccn(C)c3C2c2ccc(Cl)c(F)c2)cn(C)c1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB012544/BDB012544.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB012544/BDB012544.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB012544/BDB012544.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB012544/BDB012544.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB012544/BDB012544.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM274279 IC50 1500 nM Low DOI: 10.7270/Q2QN68SK 1