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BDBM61214

E3L003230
Internal ID: BDB003230
Activity data available Local docking-ready structure
Dock with O14727
Structure
/e3_file/ligand_db/generated/BDB003230/BDB003230.sdf
Basic Properties
Compound ID
E3L003230
Internal ID
BDB003230
Molecular formula
C16H14ClNO4
Molecular weight
319.744000
Exact mass
319.061136
XLogP
2.3126
TPSA
74.6800
HBA / HBD
4 / 1
Rotatable bonds
2
Heavy atoms / rings
22 / 3
Activity summary
IC50 unknown 13400.00000000 nM
2 activity record(s) imported
InChIKey
IDNPIBRUVOVNQA-UHFFFAOYSA-N
SMILES
O=C1C(Cl)=C(N2CCC(C(=O)O)CC2)C(=O)c2ccccc21
Aliases
BDBM61214 (preferred) 1-(3-Chloro-1,4-dioxo-1,4-dihydronaphthalen-2-yl)piperidine-4-carboxylic acid (source_name) BDBM61214 (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:BDBM61214 medium
; target=Apoptotic protease-activating factor 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM61214 Open - 10.7270/Q2JS9NZB; 10.7270/Q2F18X8S
PubChem CID949131 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1C(Cl)=C(N2CCC(C(=O)O)CC2)C(=O)c2ccccc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003230/BDB003230.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003230/BDB003230.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003230/BDB003230.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003230/BDB003230.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003230/BDB003230.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM61214 IC50 13400 nM Low DOI: 10.7270/Q2JS9NZB 1
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM61214 IC50 >100000 nM Low DOI: 10.7270/Q2F18X8S 1