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BDBM50607581

E3L062925
Internal ID: BDB062925
Activity data available Local docking-ready structure
Dock with Q09472 Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB062925/BDB062925.sdf
Basic Properties
Compound ID
E3L062925
Internal ID
BDB062925
Molecular formula
C25H29ClN2O3
Molecular weight
440.971000
Exact mass
440.186670
XLogP
5.1802
TPSA
58.6400
HBA / HBD
3 / 1
Rotatable bonds
5
Heavy atoms / rings
31 / 4
Activity summary
IC50 unknown 20.00000000 nM
3 activity record(s) imported
InChIKey
LTQKMVKIHFXLAU-JOCHJYFZSA-N
SMILES
COc1ccc(NC(=O)[C@H]2CCCN2C(=O)C2(c3ccc(Cl)cc3)CCCCC2)cc1
Aliases
BDBM50607581 (preferred) (2R)-1-[1-(4-chlorophenyl)cyclohexanecarbonyl]-N-(4-methoxyphenyl)pyrrolidine-2-carboxamide (source_name) BDBM50607581 (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:BDBM50607581 medium
; target=Histone acetyltransferase p300; CREB-binding protein
Q92793 CREBBP;CBP
CREB-binding protein		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50607581 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50607581 Open - 10.7270/Q27P93H2 PMID: 36302181
PubChem CID168299493 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(NC(=O)[C@H]2CCCN2C(=O)C2(c3ccc(Cl)cc3)CCCCC2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB062925/BDB062925.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB062925/BDB062925.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB062925/BDB062925.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB062925/BDB062925.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB062925/BDB062925.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q09472
E3 ligase component 		BindingDB:BDBM50607581 EC50 5012 nM Low DOI: 10.7270/Q27P93H2
PMID: 36302181 		1
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM50607581 EC50 5012 nM Low DOI: 10.7270/Q27P93H2
PMID: 36302181 		1
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM50607581 IC50 20 nM High DOI: 10.7270/Q27P93H2
PMID: 36302181 		1