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BDBM83928

E3L003666
Internal ID: BDB003666
Activity data available Local docking-ready structure
Dock with O14727
Structure
/e3_file/ligand_db/generated/BDB003666/BDB003666.sdf
Basic Properties
Compound ID
E3L003666
Internal ID
BDB003666
Molecular formula
C21H18N2O5
Molecular weight
378.384000
Exact mass
378.121572
XLogP
2.4197
TPSA
95.9400
HBA / HBD
6 / 2
Rotatable bonds
4
Heavy atoms / rings
28 / 4
Activity summary
IC50 unknown 14800.00000000 nM
2 activity record(s) imported
InChIKey
RKRRTHBMNDJIQQ-UHFFFAOYSA-N
SMILES
O=C(O)c1cccc(NC2=C(N3CCOCC3)C(=O)c3ccccc3C2=O)c1
Aliases
BDBM83928 (preferred) 3-[[3-(4-Morpholinyl)-1,4-dioxo-2-naphthalenyl]amino]benzoic acid (source_name) BDBM83928 (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:BDBM83928 medium
; target=Apoptotic protease-activating factor 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM83928 Open - 10.7270/Q2JS9NZB; 10.7270/Q2F18X8S
PubChem CID1385360 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(O)c1cccc(NC2=C(N3CCOCC3)C(=O)c3ccccc3C2=O)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003666/BDB003666.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003666/BDB003666.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003666/BDB003666.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003666/BDB003666.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003666/BDB003666.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM83928 IC50 14800 nM Low DOI: 10.7270/Q2JS9NZB 1
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM83928 IC50 >100000 nM Low DOI: 10.7270/Q2F18X8S 1