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BDBM76163

E3L003468
Internal ID: BDB003468
Activity data available Local docking-ready structure
Dock with O14727
Structure
/e3_file/ligand_db/generated/BDB003468/BDB003468.sdf
Basic Properties
Compound ID
E3L003468
Internal ID
BDB003468
Molecular formula
C30H22O12
Molecular weight
574.494000
Exact mass
574.111126
XLogP
1.1088
TPSA
230.1200
HBA / HBD
12 / 8
Rotatable bonds
0
Heavy atoms / rings
42 / 8
Activity summary
IC50 unknown 19500.00000000 nM
2 activity record(s) imported
InChIKey
FAZDYVMEXQHRLI-VPRSFBPHSA-N
SMILES
Cc1cc(O)c2c(c1O)C(=O)[C@]13C(=C2O)C(=O)[C@@H]2[C@@H](O)[C@H]1[C@@H]1[C@H](O)[C@H]3C(=O)C3=C(O)c4c(O)cc(C)c(O)c4C(=O)[C@]312
Aliases
BDBM76163 (preferred) BDBM76163 (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:BDBM76163 medium
; target=Apoptotic protease-activating factor 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM76163 Open - 10.7270/Q2JS9NZB; 10.7270/Q2F18X8S
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(O)c2c(c1O)C(=O)[C@]13C(=C2O)C(=O)[C@@H]2[C@@H](O)[C@H]1[C@@H]1[C@H](O)[C@H]3C(=O)C3=C(O)c4c(O)cc(C)c(O)c4C(=O)[C@]312 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003468/BDB003468.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003468/BDB003468.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003468/BDB003468.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003468/BDB003468.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003468/BDB003468.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM76163 IC50 19500 nM Low DOI: 10.7270/Q2JS9NZB 1
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM76163 IC50 >100000 nM Low DOI: 10.7270/Q2F18X8S 1