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BDBM627126

E3L031336
Internal ID: BDB031336
Activity data available Local docking-ready structure
Dock with Q16531 Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB031336/BDB031336.sdf
Basic Properties
Compound ID
E3L031336
Internal ID
BDB031336
Molecular formula
C14H12N4O3
Molecular weight
284.275000
Exact mass
284.090940
XLogP
1.5121
TPSA
99.8700
HBA / HBD
4 / 3
Rotatable bonds
3
Heavy atoms / rings
21 / 3
Activity summary
Kd < 1.00000000 nM
2 activity record(s) imported
InChIKey
SXCZQCWRAYXQGD-UHFFFAOYSA-N
SMILES
COc1cnccc1C(=O)Nc1ccc2[nH]c(=O)[nH]c2c1
Aliases
BDBM627126 (preferred) 3-methoxy-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)pyridine-4-carboxamide (source_name) BDBM627126 (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:BDBM627126 medium
; target=DNA damage-binding protein 1
Q96SW2 CRBN;AD-006
Protein cereblon		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM627126 medium
; target=DNA damage-binding protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM627126 Open - 10.7270/Q2HD80T6
PubChem CID137525619 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cnccc1C(=O)Nc1ccc2[nH]c(=O)[nH]c2c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB031336/BDB031336.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB031336/BDB031336.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB031336/BDB031336.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB031336/BDB031336.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB031336/BDB031336.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM627126 Kd <1 nM Very high DOI: 10.7270/Q2HD80T6 2 source records