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BDBM627059

E3L031272
Internal ID: BDB031272
Activity data available Local docking-ready structure
Dock with Q16531 Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB031272/BDB031272.sdf
Basic Properties
Compound ID
E3L031272
Internal ID
BDB031272
Molecular formula
C20H17N7O2
Molecular weight
387.403000
Exact mass
387.144373
XLogP
1.9552
TPSA
113.3900
HBA / HBD
4 / 3
Rotatable bonds
3
Heavy atoms / rings
29 / 5
Activity summary
Kd unknown 9.00000000 nM
2 activity record(s) imported
InChIKey
LZKFWOBULHUKRW-UHFFFAOYSA-N
SMILES
CNC(=O)c1ccc2c(c1)nc(-c1cn(C)cn1)n2-c1ccc2[nH]c(=O)[nH]c2c1
Aliases
BDBM627059 (preferred) N-methyl-2-(1-methylimidazol-4-yl)-1-(2-oxo-1,3-dihydrobenzimidazol-5-yl)benzimidazole-5-carboxamide (source_name) BDBM627059 (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:BDBM627059 medium
; target=DNA damage-binding protein 1
Q96SW2 CRBN;AD-006
Protein cereblon		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM627059 medium
; target=DNA damage-binding protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM627059 Open - 10.7270/Q2HD80T6
PubChem CID154591721 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNC(=O)c1ccc2c(c1)nc(-c1cn(C)cn1)n2-c1ccc2[nH]c(=O)[nH]c2c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB031272/BDB031272.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB031272/BDB031272.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB031272/BDB031272.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB031272/BDB031272.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB031272/BDB031272.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM627059 Kd 9 nM Very high DOI: 10.7270/Q2HD80T6 2 source records