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US10202360, Example 270

E3L015721
Internal ID: BDB015721
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB015721/BDB015721.sdf
Basic Properties
Compound ID
E3L015721
Internal ID
BDB015721
Molecular formula
C17H14F2N4O2
Molecular weight
344.321000
Exact mass
344.108482
XLogP
2.8034
TPSA
83.0300
HBA / HBD
5 / 1
Rotatable bonds
3
Heavy atoms / rings
25 / 3
Activity summary
IC50 < 500.00000000 nM
1 activity record(s) imported
InChIKey
YLHDBADSSKBQJZ-UHFFFAOYSA-N
SMILES
Cc1cc(-c2cc(N)nc(Oc3ccc(F)cc3F)n2)cn(C)c1=O
Aliases
BDBM345725 (preferred) US10202360, Example 270 (source_name) BDBM345725 (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:BDBM345725 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM345725 Open - 10.7270/Q2R213HG
PubChem CID132028457 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(-c2cc(N)nc(Oc3ccc(F)cc3F)n2)cn(C)c1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB015721/BDB015721.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB015721/BDB015721.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB015721/BDB015721.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB015721/BDB015721.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB015721/BDB015721.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM345725 IC50 <500 nM Uncertain DOI: 10.7270/Q2R213HG 1