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BDBM627118

E3L031328
Internal ID: BDB031328
Activity data available Local docking-ready structure
Dock with Q16531 Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB031328/BDB031328.sdf
Basic Properties
Compound ID
E3L031328
Internal ID
BDB031328
Molecular formula
C18H18N4O2
Molecular weight
322.368000
Exact mass
322.142976
XLogP
3.3271
TPSA
75.7000
HBA / HBD
3 / 2
Rotatable bonds
3
Heavy atoms / rings
24 / 4
Activity summary
Kd unknown 13.00000000 nM
2 activity record(s) imported
InChIKey
ABMXMZZAFVYWQF-UHFFFAOYSA-N
SMILES
COc1ccc2c(c1)nc(C(C)C)n2-c1ccc2[nH]c(=O)[nH]c2c1
Aliases
BDBM627118 (preferred) 5-(5-Methoxy-2-propan-2-ylbenzimidazol-1-yl)-1,3-dihydrobenzimidazol-2-one (source_name) BDBM627118 (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:BDBM627118 medium
; target=DNA damage-binding protein 1
Q96SW2 CRBN;AD-006
Protein cereblon		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM627118 medium
; target=DNA damage-binding protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM627118 Open - 10.7270/Q2HD80T6
PubChem CID137532065 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc2c(c1)nc(C(C)C)n2-c1ccc2[nH]c(=O)[nH]c2c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB031328/BDB031328.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB031328/BDB031328.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB031328/BDB031328.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB031328/BDB031328.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB031328/BDB031328.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM627118 Kd 13 nM High DOI: 10.7270/Q2HD80T6 2 source records