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BDBM40316

E3L001989
Internal ID: BDB001989
Activity data available Local docking-ready structure
Dock with O14727
Structure
/e3_file/ligand_db/generated/BDB001989/BDB001989.sdf
Basic Properties
Compound ID
E3L001989
Internal ID
BDB001989
Molecular formula
C17H14BrNO4
Molecular weight
376.206000
Exact mass
375.010620
XLogP
3.3187
TPSA
65.3700
HBA / HBD
4 / 0
Rotatable bonds
2
Heavy atoms / rings
23 / 3
Activity summary
IC50 unknown 797.00000000 nM
2 activity record(s) imported
InChIKey
HKEXSVHEPUVAPQ-UHFFFAOYSA-N
SMILES
CCOC(=O)c1c2c(n(C)c1C)C(=O)C(=O)c1ccc(Br)cc1-2
Aliases
BDBM40316 (preferred) ethyl 8-bromo-2,3-dimethyl-4,5-dioxo-4,5-dihydro-3H-benzo[e]indole-1-carboxylate (source_name) BDBM40316 (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:BDBM40316 medium
; target=Apoptotic protease-activating factor 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM40316 Open - 10.7270/Q2JS9NZB; 10.7270/Q2F18X8S
PubChem CID1736381 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOC(=O)c1c2c(n(C)c1C)C(=O)C(=O)c1ccc(Br)cc1-2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001989/BDB001989.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001989/BDB001989.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001989/BDB001989.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001989/BDB001989.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001989/BDB001989.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM40316 IC50 >100000 nM Low DOI: 10.7270/Q2F18X8S 1
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM40316 IC50 797 nM Moderate DOI: 10.7270/Q2JS9NZB 1