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BDBM557646

E3L026393
Internal ID: BDB026393
Activity data available Local docking-ready structure
Dock with Q16531 Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB026393/BDB026393.sdf
Basic Properties
Compound ID
E3L026393
Internal ID
BDB026393
Molecular formula
C17H20N4O5
Molecular weight
360.370000
Exact mass
360.143370
XLogP
0.5638
TPSA
111.4300
HBA / HBD
5 / 2
Rotatable bonds
4
Heavy atoms / rings
26 / 3
Activity summary
IC50 < 1000.00000000 nM
2 activity record(s) imported
InChIKey
PEXHNNHEJFZNFA-UHFFFAOYSA-N
SMILES
CCOC(=O)NCc1ccc2c(c1)n(C)c(=O)n2C1CCC(=O)NC1=O
Aliases
BDBM557646 (preferred) ethyl N-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]methyl]carbamate (source_name) BDBM557646 (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:BDBM557646 medium
; target=DNA damage-binding protein 1
Q96SW2 CRBN;AD-006
Protein cereblon		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM557646 medium
; target=DNA damage-binding protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM557646 Open - 10.7270/Q23T9MFH
PubChem CID138496534 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOC(=O)NCc1ccc2c(c1)n(C)c(=O)n2C1CCC(=O)NC1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB026393/BDB026393.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB026393/BDB026393.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB026393/BDB026393.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB026393/BDB026393.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB026393/BDB026393.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM557646 IC50 <1000 nM Uncertain DOI: 10.7270/Q23T9MFH 2 source records