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BDBM81027

E3L003602
Internal ID: BDB003602
Activity data available Local docking-ready structure
Dock with O14727
Structure
/e3_file/ligand_db/generated/BDB003602/BDB003602.sdf
Basic Properties
Compound ID
E3L003602
Internal ID
BDB003602
Molecular formula
C23H22BrNO7
Molecular weight
504.333000
Exact mass
503.057964
XLogP
4.3549
TPSA
126.0600
HBA / HBD
6 / 3
Rotatable bonds
6
Heavy atoms / rings
32 / 3
Activity summary
IC50 unknown 12300.00000000 nM
2 activity record(s) imported
InChIKey
UOGZZDLPFGQPGB-UHFFFAOYSA-N
SMILES
CCOC(=O)c1c(C)n(-c2ccc(C)cc2)c2c(C(C(C)=O)C(=O)O)c(Br)c(O)c(O)c12
Aliases
BDBM81027 (preferred) 2-[6-bromo-3-(ethoxycarbonyl)-4,5-dihydroxy-2-methyl-1-(4-methylphenyl)-1H-indol-7-yl]-3-oxobutanoic acid (source_name) BDBM81027 (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:BDBM81027 medium
; target=Apoptotic protease-activating factor 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM81027 Open - 10.7270/Q2JS9NZB; 10.7270/Q2F18X8S
PubChem CID11948749 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOC(=O)c1c(C)n(-c2ccc(C)cc2)c2c(C(C(C)=O)C(=O)O)c(Br)c(O)c(O)c12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003602/BDB003602.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003602/BDB003602.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003602/BDB003602.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003602/BDB003602.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003602/BDB003602.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM81027 IC50 12300 nM Low DOI: 10.7270/Q2JS9NZB 1
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM81027 IC50 >100000 nM Low DOI: 10.7270/Q2F18X8S 1