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1,2-Bis(3-amino-4-methylphenyl)ethane-1,2-dione

E3L001698
Internal ID: BDB001698
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB001698/BDB001698.sdf
Basic Properties
Compound ID
E3L001698
Internal ID
BDB001698
Molecular formula
C16H16N2O2
Molecular weight
268.316000
Exact mass
268.121178
XLogP
2.5334
TPSA
86.1800
HBA / HBD
4 / 2
Rotatable bonds
3
Heavy atoms / rings
20 / 2
Activity summary
IC50 unknown 15681.00000000 nM
1 activity record(s) imported
InChIKey
DAEYXUPGJKYJQT-UHFFFAOYSA-N
SMILES
Cc1ccc(C(=O)C(=O)c2ccc(C)c(N)c2)cc1N
Aliases
BDBM33003 (preferred) 1,2-Bis(3-amino-4-methylphenyl)ethane-1,2-dione (source_name) BDBM33003 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P00748 F12
Coagulation factor XII		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM33003 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM33003 Open - 10.7270/Q21G0JQS
PubChem CID1868544 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccc(C(=O)C(=O)c2ccc(C)c(N)c2)cc1N keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001698/BDB001698.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001698/BDB001698.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001698/BDB001698.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001698/BDB001698.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001698/BDB001698.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM33003 IC50 15681 nM Low DOI: 10.7270/Q21G0JQS 1