< Back to small molecule database

BDBM50559467

E3L060580
Internal ID: BDB060580
Activity data available Local docking-ready structure
Dock with Q09472 Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB060580/BDB060580.sdf
Basic Properties
Compound ID
E3L060580
Internal ID
BDB060580
Molecular formula
C19H20FN3O3
Molecular weight
357.385000
Exact mass
357.148870
XLogP
3.3184
TPSA
74.6900
HBA / HBD
5 / 2
Rotatable bonds
2
Heavy atoms / rings
26 / 4
Activity summary
Kd unknown 1200.00000000 nM
2 activity record(s) imported
InChIKey
GFDDTDKCZCGJLM-HAQNSBGRSA-N
SMILES
CN1C(=O)c2c(F)cccc2Oc2cc(N[C@H]3CC[C@H](O)CC3)ncc21
Aliases
BDBM50559467 (preferred) BDBM50559467 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q09472 EP300;P300
Histone acetyltransferase p300		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50559467 medium
; target=Histone acetyltransferase p300
Q92793 CREBBP;CBP
CREB-binding protein		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50559467 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50559467 Open - 10.1016/j.bmc.2021.116015 PMID: 33549905
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN1C(=O)c2c(F)cccc2Oc2cc(N[C@H]3CC[C@H](O)CC3)ncc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB060580/BDB060580.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB060580/BDB060580.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB060580/BDB060580.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB060580/BDB060580.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB060580/BDB060580.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM50559467 Kd 1900 nM Low DOI: 10.1016/j.bmc.2021.116015
PMID: 33549905 		1
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM50559467 Kd 1200 nM Low DOI: 10.1016/j.bmc.2021.116015
PMID: 33549905 		1