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BDBM84001

E3L003738
Internal ID: BDB003738
Activity data available Local docking-ready structure
Dock with O14727
Structure
/e3_file/ligand_db/generated/BDB003738/BDB003738.sdf
Basic Properties
Compound ID
E3L003738
Internal ID
BDB003738
Molecular formula
C26H14N2O6
Molecular weight
450.406000
Exact mass
450.085186
XLogP
3.8522
TPSA
115.2200
HBA / HBD
6 / 2
Rotatable bonds
2
Heavy atoms / rings
34 / 6
Activity summary
EC50 unknown 15700.00000000 nM
2 activity record(s) imported
InChIKey
PVIYUMMXACSJDP-UHFFFAOYSA-N
SMILES
O=C1c2ccc3c4c(ccc(c24)C(=O)N1c1ccc(O)cc1)C(=O)N(c1ccc(O)cc1)C3=O
Aliases
BDBM84001 (preferred) 2,7-Bis(4-hydroxyphenyl)benzo[lmn][3,8]phenanthroline-1,3,6,8(2H,7H)-tetraone (source_name) BDBM84001 (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:BDBM84001 medium
; target=Apoptotic protease-activating factor 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM84001 Open - 10.7270/Q29C6VXX; 10.7270/Q2SB447H
PubChem CID1102901 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1c2ccc3c4c(ccc(c24)C(=O)N1c1ccc(O)cc1)C(=O)N(c1ccc(O)cc1)C3=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003738/BDB003738.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003738/BDB003738.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003738/BDB003738.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003738/BDB003738.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003738/BDB003738.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM84001 EC50 >100000 nM Low DOI: 10.7270/Q2SB447H 1
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM84001 EC50 15700 nM Low DOI: 10.7270/Q29C6VXX 1