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BDBM627045

E3L031258
Internal ID: BDB031258
Activity data available Local docking-ready structure
Dock with Q16531 Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB031258/BDB031258.sdf
Basic Properties
Compound ID
E3L031258
Internal ID
BDB031258
Molecular formula
C13H16N4O2
Molecular weight
260.297000
Exact mass
260.127326
XLogP
0.3380
TPSA
89.7800
HBA / HBD
3 / 4
Rotatable bonds
2
Heavy atoms / rings
19 / 3
Activity summary
Kd unknown 138.00000000 nM
2 activity record(s) imported
InChIKey
LHKPXRWDEWNSFE-UHFFFAOYSA-N
SMILES
O=C(NC1CCNCC1)c1ccc2[nH]c(=O)[nH]c2c1
Aliases
BDBM627045 (preferred) 2-oxo-N-piperidin-4-yl-1,3-dihydrobenzimidazole-5-carboxamide (source_name) BDBM627045 (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:BDBM627045 medium
; target=DNA damage-binding protein 1
Q96SW2 CRBN;AD-006
Protein cereblon		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM627045 medium
; target=DNA damage-binding protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM627045 Open - 10.7270/Q2HD80T6
PubChem CID83552084 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(NC1CCNCC1)c1ccc2[nH]c(=O)[nH]c2c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB031258/BDB031258.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB031258/BDB031258.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB031258/BDB031258.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB031258/BDB031258.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB031258/BDB031258.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM627045 Kd 138 nM Moderate DOI: 10.7270/Q2HD80T6 2 source records