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BDBM627019

E3L031233
Internal ID: BDB031233
Activity data available Local docking-ready structure
Dock with Q16531 Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB031233/BDB031233.sdf
Basic Properties
Compound ID
E3L031233
Internal ID
BDB031233
Molecular formula
C14H13N3O3
Molecular weight
271.276000
Exact mass
271.095691
XLogP
1.7223
TPSA
69.1700
HBA / HBD
3 / 1
Rotatable bonds
2
Heavy atoms / rings
20 / 3
Activity summary
Kd unknown 111.00000000 nM
2 activity record(s) imported
InChIKey
PXUXISCPTMJYNY-UHFFFAOYSA-N
SMILES
Cn1c(=O)n(C)c2cc(NC(=O)c3ccco3)ccc21
Aliases
BDBM627019 (preferred) N-(1,3-dimethyl-2-oxobenzimidazol-5-yl)furan-2-carboxamide (source_name) BDBM627019 (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:BDBM627019 medium
; target=DNA damage-binding protein 1
Q96SW2 CRBN;AD-006
Protein cereblon		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM627019 medium
; target=DNA damage-binding protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM627019 Open - 10.7270/Q2HD80T6
PubChem CID2988902 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1c(=O)n(C)c2cc(NC(=O)c3ccco3)ccc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB031233/BDB031233.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB031233/BDB031233.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB031233/BDB031233.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB031233/BDB031233.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB031233/BDB031233.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM627019 Kd 111 nM Moderate DOI: 10.7270/Q2HD80T6 2 source records