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BDBM50631966

E3L064417
Internal ID: BDB064417
Activity data available Local docking-ready structure
Dock with Q09472 Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB064417/BDB064417.sdf
Basic Properties
Compound ID
E3L064417
Internal ID
BDB064417
Molecular formula
C21H26N2O4
Molecular weight
370.449000
Exact mass
370.189257
XLogP
2.4589
TPSA
98.6600
HBA / HBD
5 / 4
Rotatable bonds
5
Heavy atoms / rings
27 / 3
Activity summary
Kd unknown 230.00000000 nM
2 activity record(s) imported
InChIKey
VMLSUMPPVZBRRT-UHFFFAOYSA-N
SMILES
CCC1C(C(=O)NCc2c(O)ccc3cccc(O)c23)NC(C)C1C(C)=O
Aliases
BDBM50631966 (preferred) 4-acetyl-N-[(2,8-dihydroxynaphthalen-1-yl)methyl]-3-ethyl-5-methylpyrrolidine-2-carboxamide (source_name) BDBM50631966 (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:BDBM50631966 medium
; target=Histone acetyltransferase p300
Q92793 CREBBP;CBP
CREB-binding protein		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50631966 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50631966 Open - 10.1021/acs.jmedchem.2c01638 PMID: 36695774
PubChem CID172440284 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCC1C(C(=O)NCc2c(O)ccc3cccc(O)c23)NC(C)C1C(C)=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB064417/BDB064417.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB064417/BDB064417.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB064417/BDB064417.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB064417/BDB064417.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB064417/BDB064417.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM50631966 Kd 230 nM Moderate DOI: 10.1021/acs.jmedchem.2c01638
PMID: 36695774 		1
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM50631966 Kd 470 nM Moderate DOI: 10.1021/acs.jmedchem.2c01638
PMID: 36695774 		1