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BDBM71188

E3L003381
Internal ID: BDB003381
Activity data available Local docking-ready structure
Dock with O14727
Structure
/e3_file/ligand_db/generated/BDB003381/BDB003381.sdf
Basic Properties
Compound ID
E3L003381
Internal ID
BDB003381
Molecular formula
C17H4O5
Molecular weight
288.214000
Exact mass
288.005873
XLogP
1.3192
TPSA
80.3400
HBA / HBD
4 / 0
Rotatable bonds
5
Heavy atoms / rings
22 / 2
Activity summary
IC50 unknown 6110.00000000 nM
2 activity record(s) imported
InChIKey
ZUOGZHTTWXUBMU-UHFFFAOYSA-N
SMILES
[C]C([C])=[C][C]C1=C(O[C]C([O])=O)C(=O)c2ccccc2C1=O
Aliases
BDBM71188 (preferred) BDBM71188 (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:BDBM71188 medium
; target=Apoptotic protease-activating factor 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM71188 Open - 10.7270/Q2JS9NZB; 10.7270/Q2F18X8S
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready [C]C([C])=[C][C]C1=C(O[C]C([O])=O)C(=O)c2ccccc2C1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003381/BDB003381.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003381/BDB003381.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003381/BDB003381.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003381/BDB003381.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003381/BDB003381.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM71188 IC50 6110 nM Low DOI: 10.7270/Q2JS9NZB 1
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM71188 IC50 >100000 nM Low DOI: 10.7270/Q2F18X8S 1