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BDBM627107

E3L031317
Internal ID: BDB031317
Activity data available Local docking-ready structure
Dock with Q16531 Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB031317/BDB031317.sdf
Basic Properties
Compound ID
E3L031317
Internal ID
BDB031317
Molecular formula
C28H20N8O2
Molecular weight
500.522000
Exact mass
500.170922
XLogP
3.9097
TPSA
140.2700
HBA / HBD
5 / 3
Rotatable bonds
4
Heavy atoms / rings
38 / 7
Activity summary
Kd unknown 899.00000000 nM
2 activity record(s) imported
InChIKey
HHHUQDVFJUBBCL-UHFFFAOYSA-N
SMILES
Cn1cncc1-c1cc(-c2nc3cc(C(N)=O)ccc3n2-c2ccc3[nH]c(=O)[nH]c3c2)c2ccccc2n1
Aliases
BDBM627107 (preferred) 2-[2-(3-Methylimidazol-4-yl)quinolin-4-yl]-1-(2-oxo-1,3-dihydrobenzimidazol-5-yl)benzimidazole-5-carboxamide (source_name) BDBM627107 (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:BDBM627107 medium
; target=DNA damage-binding protein 1
Q96SW2 CRBN;AD-006
Protein cereblon		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM627107 medium
; target=DNA damage-binding protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM627107 Open - 10.7270/Q2HD80T6
PubChem CID137532102 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1cncc1-c1cc(-c2nc3cc(C(N)=O)ccc3n2-c2ccc3[nH]c(=O)[nH]c3c2)c2ccccc2n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB031317/BDB031317.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB031317/BDB031317.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB031317/BDB031317.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB031317/BDB031317.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB031317/BDB031317.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM627107 Kd 899 nM Moderate DOI: 10.7270/Q2HD80T6 2 source records