< Back to small molecule database

Anilinomaleimide

E3L027990
Internal ID: BDB027990
Activity data available Local docking-ready structure
Dock with Q16531 Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB027990/BDB027990.sdf
Basic Properties
Compound ID
E3L027990
Internal ID
BDB027990
Molecular formula
C10H8N2O2
Molecular weight
188.186000
Exact mass
188.058577
XLogP
0.6388
TPSA
58.2000
HBA / HBD
3 / 2
Rotatable bonds
2
Heavy atoms / rings
14 / 2
Activity summary
Kd > 100000.00000000 nM
4 activity record(s) imported
InChIKey
CFHMRJUTHATPLW-UHFFFAOYSA-N
SMILES
O=C1C=C(Nc2ccccc2)C(=O)N1
Aliases
BDBM575315 (preferred) Anilinomaleimide (source_name) BDBM575315 (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:BDBM575315 medium
; target=DNA damage-binding protein 1
Q96SW2 CRBN;AD-006
Protein cereblon		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM575315 medium
; target=DNA damage-binding protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM575315 Open - 10.7270/Q2H1357Z; 10.7270/Q20869F6
PubChem CID11819805 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1C=C(Nc2ccccc2)C(=O)N1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB027990/BDB027990.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB027990/BDB027990.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB027990/BDB027990.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB027990/BDB027990.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB027990/BDB027990.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM575315 Kd >100000 nM Low DOI: 10.7270/Q2H1357Z 2 source records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM575315 Kd >100000 nM Low DOI: 10.7270/Q20869F6 2 source records