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BDBM627105

E3L031315
Internal ID: BDB031315
Activity data available Local docking-ready structure
Dock with Q16531 Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB031315/BDB031315.sdf
Basic Properties
Compound ID
E3L031315
Internal ID
BDB031315
Molecular formula
C18H15N3O4
Molecular weight
337.335000
Exact mass
337.106256
XLogP
2.1933
TPSA
95.2600
HBA / HBD
4 / 2
Rotatable bonds
3
Heavy atoms / rings
25 / 4
Activity summary
Kd unknown 18.00000000 nM
2 activity record(s) imported
InChIKey
IJJNMJZCWRXVEV-UHFFFAOYSA-N
SMILES
CCOC(=O)c1ccc2c(c1)CN(c1ccc3[nH]c(=O)[nH]c3c1)C2=O
Aliases
BDBM627105 (preferred) ethyl 1-oxo-2-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-3H-isoindole-5-carboxylate (source_name) BDBM627105 (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:BDBM627105 medium
; target=DNA damage-binding protein 1
Q96SW2 CRBN;AD-006
Protein cereblon		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM627105 medium
; target=DNA damage-binding protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM627105 Open - 10.7270/Q2HD80T6
PubChem CID137525629 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOC(=O)c1ccc2c(c1)CN(c1ccc3[nH]c(=O)[nH]c3c1)C2=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB031315/BDB031315.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB031315/BDB031315.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB031315/BDB031315.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB031315/BDB031315.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB031315/BDB031315.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM627105 Kd 18 nM High DOI: 10.7270/Q2HD80T6 2 source records