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BDBM627024

E3L031238
Internal ID: BDB031238
Activity data available Local docking-ready structure
Dock with Q16531 Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB031238/BDB031238.sdf
Basic Properties
Compound ID
E3L031238
Internal ID
BDB031238
Molecular formula
C19H19N5O2
Molecular weight
349.394000
Exact mass
349.153875
XLogP
2.6781
TPSA
95.5700
HBA / HBD
3 / 3
Rotatable bonds
3
Heavy atoms / rings
26 / 4
Activity summary
Kd unknown 1.00000000 nM
2 activity record(s) imported
InChIKey
ATOHHKIOFCUQFN-UHFFFAOYSA-N
SMILES
CNC(=O)c1ccc2nc(C(C)C)n(-c3ccc4[nH]c(=O)[nH]c4c3)c2c1
Aliases
BDBM627024 (preferred) N-methyl-3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-2-propan-2-ylbenzimidazole-5-carboxamide (source_name) BDBM627024 (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:BDBM627024 medium
; target=DNA damage-binding protein 1
Q96SW2 CRBN;AD-006
Protein cereblon		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM627024 medium
; target=DNA damage-binding protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM627024 Open - 10.7270/Q2HD80T6
PubChem CID137526126 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNC(=O)c1ccc2nc(C(C)C)n(-c3ccc4[nH]c(=O)[nH]c4c3)c2c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB031238/BDB031238.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB031238/BDB031238.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB031238/BDB031238.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB031238/BDB031238.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB031238/BDB031238.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM627024 Kd 1 nM Very high DOI: 10.7270/Q2HD80T6 2 source records