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BDBM627012

E3L031226
Internal ID: BDB031226
Activity data available Local docking-ready structure
Dock with Q16531 Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB031226/BDB031226.sdf
Basic Properties
Compound ID
E3L031226
Internal ID
BDB031226
Molecular formula
C30H24N8O2
Molecular weight
528.576000
Exact mass
528.202222
XLogP
4.5126
TPSA
117.4900
HBA / HBD
5 / 2
Rotatable bonds
4
Heavy atoms / rings
40 / 7
Activity summary
Kd unknown 16.00000000 nM
2 activity record(s) imported
InChIKey
AUQOKESMTJBVKG-UHFFFAOYSA-N
SMILES
CN(C)C(=O)c1ccc2c(c1)nc(-c1cc(-c3cncn3C)nc3ccccc13)n2-c1ccc2[nH]c(=O)[nH]c2c1
Aliases
BDBM627012 (preferred) N,N-dimethyl-2-[2-(3-methylimidazol-4-yl)quinolin-4-yl]-1-(2-oxo-1,3-dihydrobenzimidazol-5-yl)benzimidazole-5-carboxamide (source_name) BDBM627012 (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:BDBM627012 medium
; target=DNA damage-binding protein 1
Q96SW2 CRBN;AD-006
Protein cereblon		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM627012 medium
; target=DNA damage-binding protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM627012 Open - 10.7270/Q2HD80T6
PubChem CID137525555 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(C)C(=O)c1ccc2c(c1)nc(-c1cc(-c3cncn3C)nc3ccccc13)n2-c1ccc2[nH]c(=O)[nH]c2c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB031226/BDB031226.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB031226/BDB031226.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB031226/BDB031226.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB031226/BDB031226.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB031226/BDB031226.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM627012 Kd 16 nM High DOI: 10.7270/Q2HD80T6 2 source records