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BDBM50607587

E3L062931
Internal ID: BDB062931
Activity data available Local docking-ready structure
Dock with Q09472 Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB062931/BDB062931.sdf
Basic Properties
Compound ID
E3L062931
Internal ID
BDB062931
Molecular formula
C25H28ClN3O3
Molecular weight
453.970000
Exact mass
453.181919
XLogP
4.1411
TPSA
78.5100
HBA / HBD
3 / 2
Rotatable bonds
5
Heavy atoms / rings
32 / 4
Activity summary
IC50 unknown 1259.00000000 nM
3 activity record(s) imported
InChIKey
ZZIXAAWQCOATRS-OAQYLSRUSA-N
SMILES
CNC(=O)c1cccc(NC(=O)[C@H]2CCCN2C(=O)C2(c3cccc(Cl)c3)CCCC2)c1
Aliases
BDBM50607587 (preferred) (2R)-1-[1-(3-chlorophenyl)cyclopentanecarbonyl]-N-[3-(methylcarbamoyl)phenyl]pyrrolidine-2-carboxamide (source_name) BDBM50607587 (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:BDBM50607587 medium
; target=Histone acetyltransferase p300; CREB-binding protein
Q92793 CREBBP;CBP
CREB-binding protein		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50607587 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50607587 Open - 10.7270/Q27P93H2 PMID: 36302181
PubChem CID168299273 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNC(=O)c1cccc(NC(=O)[C@H]2CCCN2C(=O)C2(c3cccc(Cl)c3)CCCC2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB062931/BDB062931.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB062931/BDB062931.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB062931/BDB062931.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB062931/BDB062931.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB062931/BDB062931.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM50607587 EC50 <50119 nM Uncertain DOI: 10.7270/Q27P93H2
PMID: 36302181 		1
CREB-binding protein
Q09472
E3 ligase component 		BindingDB:BDBM50607587 EC50 <50119 nM Uncertain DOI: 10.7270/Q27P93H2
PMID: 36302181 		1
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM50607587 IC50 1259 nM Low DOI: 10.7270/Q27P93H2
PMID: 36302181 		1