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BDBM627125

E3L031335
Internal ID: BDB031335
Activity data available Local docking-ready structure
Dock with Q16531 Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB031335/BDB031335.sdf
Basic Properties
Compound ID
E3L031335
Internal ID
BDB031335
Molecular formula
C23H25N5O3
Molecular weight
419.485000
Exact mass
419.195740
XLogP
3.2273
TPSA
104.8000
HBA / HBD
4 / 3
Rotatable bonds
4
Heavy atoms / rings
31 / 5
Activity summary
Kd unknown 10.00000000 nM
2 activity record(s) imported
InChIKey
QFWFXLXYXRSVHT-UHFFFAOYSA-N
SMILES
CNC(=O)c1ccc2c(c1)nc(C1CCC(OC)CC1)n2-c1ccc2[nH]c(=O)[nH]c2c1
Aliases
BDBM627125 (preferred) 2-(4-methoxycyclohexyl)-N-methyl-1-(2-oxo-1,3-dihydrobenzimidazol-5-yl)benzimidazole-5-carboxamide (source_name) BDBM627125 (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:BDBM627125 medium
; target=DNA damage-binding protein 1
Q96SW2 CRBN;AD-006
Protein cereblon		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM627125 medium
; target=DNA damage-binding protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM627125 Open - 10.7270/Q2HD80T6
PubChem CID137526071 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNC(=O)c1ccc2c(c1)nc(C1CCC(OC)CC1)n2-c1ccc2[nH]c(=O)[nH]c2c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB031335/BDB031335.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB031335/BDB031335.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB031335/BDB031335.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB031335/BDB031335.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB031335/BDB031335.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM627125 Kd 10 nM Very high DOI: 10.7270/Q2HD80T6 2 source records