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BDBM83948

E3L003686
Internal ID: BDB003686
Activity data available Local docking-ready structure
Dock with O14727
Structure
/e3_file/ligand_db/generated/BDB003686/BDB003686.sdf
Basic Properties
Compound ID
E3L003686
Internal ID
BDB003686
Molecular formula
C19H18N2O2
Molecular weight
306.365000
Exact mass
306.136828
XLogP
3.7093
TPSA
51.1000
HBA / HBD
2 / 1
Rotatable bonds
4
Heavy atoms / rings
23 / 3
Activity summary
EC50 > 100000.00000000 nM
2 activity record(s) imported
InChIKey
VEGCSPAUOSUYPY-UHFFFAOYSA-N
SMILES
Cc1cccc(C)c1NC(=O)Cn1cc(C=O)c2ccccc21
Aliases
BDBM83948 (preferred) N-(2,6-Dimethyl-phenyl)-2-(3-formyl-indol-1-yl)-acetamide (source_name) BDBM83948 (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:BDBM83948 medium
; target=Apoptotic protease-activating factor 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM83948 Open - 10.7270/Q2JS9NZB; 10.7270/Q2SB447H
PubChem CID965799 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cccc(C)c1NC(=O)Cn1cc(C=O)c2ccccc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003686/BDB003686.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003686/BDB003686.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003686/BDB003686.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003686/BDB003686.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003686/BDB003686.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM83948 IC50 >100000 nM Low DOI: 10.7270/Q2JS9NZB 1
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM83948 EC50 >100000 nM Low DOI: 10.7270/Q2SB447H 1