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BDBM761138

E3L040481
Internal ID: BDB040481
Activity data available Local docking-ready structure
Dock with Q16531 Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB040481/BDB040481.sdf
Basic Properties
Compound ID
E3L040481
Internal ID
BDB040481
Molecular formula
C22H20Cl2N2O4
Molecular weight
447.318000
Exact mass
446.080012
XLogP
3.0980
TPSA
84.5000
HBA / HBD
4 / 2
Rotatable bonds
5
Heavy atoms / rings
30 / 4
Activity summary
EC50 unknown 90.00000000 nM
4 activity record(s) imported
InChIKey
HOGCVFQWZXTMAU-UHFFFAOYSA-N
SMILES
O=C1CCC(c2c(Cl)cc(CNC(=O)C3(c4ccccc4)COC3)cc2Cl)C(=O)N1
Aliases
BDBM761138 (preferred) N-[[3,5-dichloro-4-(2,6-dioxopiperidin-3-yl)phenyl]methyl]-3-phenyloxetane-3-carboxamide (source_name) BDBM761138 (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:BDBM761138 medium
; target=DNA damage-binding protein 1
Q96SW2 CRBN;AD-006
Protein cereblon		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM761138 medium
; target=DNA damage-binding protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM761138 Open - 10.7270/Q2V129KT
PubChem CID176846819 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1CCC(c2c(Cl)cc(CNC(=O)C3(c4ccccc4)COC3)cc2Cl)C(=O)N1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB040481/BDB040481.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB040481/BDB040481.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB040481/BDB040481.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB040481/BDB040481.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB040481/BDB040481.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM761138 EC50 90 nM High DOI: 10.7270/Q2V129KT 2 source records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM761138 EC50 <100 nM High DOI: 10.7270/Q2V129KT 2 source records