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BDBM61293

E3L003235
Internal ID: BDB003235
Activity data available Local docking-ready structure
Dock with O14727
Structure
/e3_file/ligand_db/generated/BDB003235/BDB003235.sdf
Basic Properties
Compound ID
E3L003235
Internal ID
BDB003235
Molecular formula
C17H16N4O7
Molecular weight
388.336000
Exact mass
388.101899
XLogP
1.8895
TPSA
162.8900
HBA / HBD
7 / 3
Rotatable bonds
7
Heavy atoms / rings
28 / 2
Activity summary
EC50 unknown 10400.00000000 nM
2 activity record(s) imported
InChIKey
RXWHRXMUQBNLKF-UHFFFAOYSA-N
SMILES
COc1cc([N+](=O)[O-])ccc1NC(=O)COC(=O)c1ccc(NC(N)=O)cc1
Aliases
BDBM61293 (preferred) [2-(2-Methoxy-4-nitroanilino)-2-oxoethyl] 4-(carbamoylamino)benzoate (source_name) BDBM61293 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
O14727 APAF1;KIAA0413
Apoptotic protease-activating factor 1		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM61293 medium
; target=Apoptotic protease-activating factor 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM61293 Open - 10.7270/Q29C6VXX; 10.7270/Q2SB447H
PubChem CID3372465 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc([N+](=O)[O-])ccc1NC(=O)COC(=O)c1ccc(NC(N)=O)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003235/BDB003235.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003235/BDB003235.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003235/BDB003235.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003235/BDB003235.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003235/BDB003235.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM61293 EC50 >100000 nM Low DOI: 10.7270/Q2SB447H 1
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM61293 EC50 10400 nM Low DOI: 10.7270/Q29C6VXX 1