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BDBM761232

E3L040575
Internal ID: BDB040575
Activity data available Local docking-ready structure
Dock with Q16531 Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB040575/BDB040575.sdf
Basic Properties
Compound ID
E3L040575
Internal ID
BDB040575
Molecular formula
C19H20Cl2N4O4
Molecular weight
439.299000
Exact mass
438.086160
XLogP
2.7990
TPSA
114.1900
HBA / HBD
6 / 2
Rotatable bonds
5
Heavy atoms / rings
29 / 3
Activity summary
EC50 unknown 90.00000000 nM
4 activity record(s) imported
InChIKey
IDNYZHGMALYIBL-NSHDSACASA-N
SMILES
Cc1nnc(C(C)(C)C(=O)NCc2cc(Cl)c([C@@H]3CCC(=O)NC3=O)c(Cl)c2)o1
Aliases
BDBM761232 (preferred) N-[[3,5-dichloro-4-[(3S)-2,6-dioxopiperidin-3-yl]phenyl]methyl]-2-methyl-2-(5-methyl-1,3,4-oxadiazol-2-yl)propanamide (source_name) BDBM761232 (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:BDBM761232 medium
; target=DNA damage-binding protein 1
Q96SW2 CRBN;AD-006
Protein cereblon		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM761232 medium
; target=DNA damage-binding protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM761232 Open - 10.7270/Q2V129KT
PubChem CID176157531 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1nnc(C(C)(C)C(=O)NCc2cc(Cl)c([C@@H]3CCC(=O)NC3=O)c(Cl)c2)o1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB040575/BDB040575.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB040575/BDB040575.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB040575/BDB040575.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB040575/BDB040575.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB040575/BDB040575.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM761232 EC50 <100 nM High DOI: 10.7270/Q2V129KT 2 source records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM761232 EC50 90 nM High DOI: 10.7270/Q2V129KT 2 source records