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BDBM761186

E3L040529
Internal ID: BDB040529
Activity data available Local docking-ready structure
Dock with Q16531 Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB040529/BDB040529.sdf
Basic Properties
Compound ID
E3L040529
Internal ID
BDB040529
Molecular formula
C23H23Cl2N3O4
Molecular weight
476.360000
Exact mass
475.106562
XLogP
2.9504
TPSA
97.2700
HBA / HBD
4 / 2
Rotatable bonds
5
Heavy atoms / rings
32 / 4
Activity summary
EC50 unknown 550.00000000 nM
4 activity record(s) imported
InChIKey
JUUDJQBRUVPRLZ-UHFFFAOYSA-N
SMILES
Cn1ccc(C2(C(=O)NCc3cc(Cl)c(C4CCC(=O)NC4=O)c(Cl)c3)CCC2)cc1=O
Aliases
BDBM761186 (preferred) N-[[3,5-dichloro-4-(2,6-dioxopiperidin-3-yl)phenyl]methyl]-1-(1-methyl-2-oxo-4-pyridinyl)cyclobutane-1-carboxamide (source_name) BDBM761186 (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:BDBM761186 medium
; target=DNA damage-binding protein 1
Q96SW2 CRBN;AD-006
Protein cereblon		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM761186 medium
; target=DNA damage-binding protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM761186 Open - 10.7270/Q2V129KT
PubChem CID176846868 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1ccc(C2(C(=O)NCc3cc(Cl)c(C4CCC(=O)NC4=O)c(Cl)c3)CCC2)cc1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB040529/BDB040529.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB040529/BDB040529.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB040529/BDB040529.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB040529/BDB040529.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB040529/BDB040529.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM761186 EC50 550 nM Moderate DOI: 10.7270/Q2V129KT 4 source records