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US12486251, Example 62

E3L003349
Internal ID: BDB003349
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB003349/BDB003349.sdf
Basic Properties
Compound ID
E3L003349
Internal ID
BDB003349
Molecular formula
C23H23F2N5O2
Molecular weight
439.466000
Exact mass
439.181981
XLogP
3.8938
TPSA
72.2800
HBA / HBD
5 / 1
Rotatable bonds
4
Heavy atoms / rings
32 / 5
Activity summary
IC50 unknown 287.00000000 nM
1 activity record(s) imported
InChIKey
LQPKMNRXBYTROA-UHFFFAOYSA-N
SMILES
CNC(=O)c1cc2c(c(N3CCCc4cc(-c5cnn(C)c5)c(C(F)F)cc43)n1)COC2
Aliases
BDBM70500 (preferred) US12486251, Example 62 (source_name) BDBM70500 (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:BDBM70500 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM70500 Open - 10.1016/j.bmcl.2008.05.064
PubChem CID169665793 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNC(=O)c1cc2c(c(N3CCCc4cc(-c5cnn(C)c5)c(C(F)F)cc43)n1)COC2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003349/BDB003349.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003349/BDB003349.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003349/BDB003349.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003349/BDB003349.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003349/BDB003349.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM70500 IC50 287 nM Moderate DOI: 10.1016/j.bmcl.2008.05.064 1