< Back to small molecule database

BDBM626997

E3L031211
Internal ID: BDB031211
Activity data available Local docking-ready structure
Dock with Q16531 Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB031211/BDB031211.sdf
Basic Properties
Compound ID
E3L031211
Internal ID
BDB031211
Molecular formula
C25H18N6O2
Molecular weight
434.459000
Exact mass
434.149124
XLogP
3.7699
TPSA
108.4600
HBA / HBD
4 / 3
Rotatable bonds
3
Heavy atoms / rings
33 / 6
Activity summary
Kd unknown 39.00000000 nM
2 activity record(s) imported
InChIKey
ZNEMRYGMRKXLLK-UHFFFAOYSA-N
SMILES
CNC(=O)c1ccc2c(c1)nc(-c1ccnc3ccccc13)n2-c1ccc2[nH]c(=O)[nH]c2c1
Aliases
BDBM626997 (preferred) N-methyl-1-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-2-quinolin-4-ylbenzimidazole-5-carboxamide (source_name) BDBM626997 (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:BDBM626997 medium
; target=DNA damage-binding protein 1
Q96SW2 CRBN;AD-006
Protein cereblon		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM626997 medium
; target=DNA damage-binding protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM626997 Open - 10.7270/Q2HD80T6
PubChem CID137525547 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNC(=O)c1ccc2c(c1)nc(-c1ccnc3ccccc13)n2-c1ccc2[nH]c(=O)[nH]c2c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB031211/BDB031211.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB031211/BDB031211.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB031211/BDB031211.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB031211/BDB031211.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB031211/BDB031211.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM626997 Kd 39 nM High DOI: 10.7270/Q2HD80T6 2 source records