< Back to small molecule database

BDBM761097

E3L040441
Internal ID: BDB040441
Activity data available Local docking-ready structure
Dock with Q16531 Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB040441/BDB040441.sdf
Basic Properties
Compound ID
E3L040441
Internal ID
BDB040441
Molecular formula
C22H23Cl2N3O4
Molecular weight
464.349000
Exact mass
463.106562
XLogP
2.8063
TPSA
97.2700
HBA / HBD
4 / 2
Rotatable bonds
5
Heavy atoms / rings
31 / 3
Activity summary
EC50 unknown 300.00000000 nM
4 activity record(s) imported
InChIKey
OQORALDBUNPAQO-UHFFFAOYSA-N
SMILES
Cn1ccc(C(C)(C)C(=O)NCc2cc(Cl)c(C3CCC(=O)NC3=O)c(Cl)c2)cc1=O
Aliases
BDBM761097 (preferred) N-[[3,5-dichloro-4-(2,6-dioxopiperidin-3-yl)phenyl]methyl]-2-methyl-2-(1-methyl-2-oxo-4-pyridinyl)propanamide (source_name) BDBM761097 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q16531 DDB1;XAP1
DNA damage-binding protein 1		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM761097 medium
; target=DNA damage-binding protein 1
Q96SW2 CRBN;AD-006
Protein cereblon		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM761097 medium
; target=DNA damage-binding protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM761097 Open - 10.7270/Q2V129KT
PubChem CID176846768 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1ccc(C(C)(C)C(=O)NCc2cc(Cl)c(C3CCC(=O)NC3=O)c(Cl)c2)cc1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB040441/BDB040441.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB040441/BDB040441.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB040441/BDB040441.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB040441/BDB040441.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB040441/BDB040441.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM761097 EC50 300 nM Moderate DOI: 10.7270/Q2V129KT 2 source records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM761097 EC50 550 nM Moderate DOI: 10.7270/Q2V129KT 2 source records