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BDBM34692

E3L001869
Internal ID: BDB001869
Activity data available Local docking-ready structure
Dock with O14727
Structure
/e3_file/ligand_db/generated/BDB001869/BDB001869.sdf
Basic Properties
Compound ID
E3L001869
Internal ID
BDB001869
Molecular formula
C21H14O4
Molecular weight
330.339000
Exact mass
330.089209
XLogP
4.1734
TPSA
64.3500
HBA / HBD
4 / 0
Rotatable bonds
2
Heavy atoms / rings
25 / 4
Activity summary
IC50 unknown 8090.00000000 nM
2 activity record(s) imported
InChIKey
LYTUULBNMPEELR-UHFFFAOYSA-N
SMILES
Cc1ccc(C(=O)c2c(C)oc3c2C(=O)C(=O)c2ccccc2-3)cc1
Aliases
BDBM34692 (preferred) 2-Methyl-3-(4-methyl-benzoyl)-naphtho[1,2-b]furan-4,5-dione (source_name) BDBM34692 (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:BDBM34692 medium
; target=Apoptotic protease-activating factor 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM34692 Open - 10.7270/Q2JS9NZB; 10.7270/Q2F18X8S
PubChem CID3696529 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccc(C(=O)c2c(C)oc3c2C(=O)C(=O)c2ccccc2-3)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001869/BDB001869.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001869/BDB001869.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001869/BDB001869.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001869/BDB001869.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001869/BDB001869.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM34692 IC50 >100000 nM Low DOI: 10.7270/Q2F18X8S 1
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM34692 IC50 8090 nM Low DOI: 10.7270/Q2JS9NZB 1