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BDBM79230

E3L003505
Internal ID: BDB003505
Activity data available Local docking-ready structure
Dock with O14727
Structure
/e3_file/ligand_db/generated/BDB003505/BDB003505.sdf
Basic Properties
Compound ID
E3L003505
Internal ID
BDB003505
Molecular formula
C22H26ClN3O3
Molecular weight
415.921000
Exact mass
415.166269
XLogP
3.0317
TPSA
70.6700
HBA / HBD
4 / 2
Rotatable bonds
8
Heavy atoms / rings
29 / 3
Activity summary
IC50 > 100000.00000000 nM
2 activity record(s) imported
InChIKey
DVQLYYYVLZWZGJ-UHFFFAOYSA-N
SMILES
COc1ccccc1C(CNC(=O)CNC(=O)c1ccccc1Cl)N1CCCC1
Aliases
BDBM79230 (preferred) 2-chloro-N-[2-keto-2-[[2-(2-methoxyphenyl)-2-pyrrolidino-ethyl]amino]ethyl]benzamide (source_name) BDBM79230 (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:BDBM79230 medium
; target=Apoptotic protease-activating factor 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM79230 Open - 10.7270/Q2JS9NZB; 10.7270/Q2F18X8S
PubChem CID25161878 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccccc1C(CNC(=O)CNC(=O)c1ccccc1Cl)N1CCCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003505/BDB003505.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003505/BDB003505.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003505/BDB003505.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003505/BDB003505.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003505/BDB003505.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM79230 IC50 >100000 nM Low DOI: 10.7270/Q2F18X8S 1
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM79230 IC50 >100000 nM Low DOI: 10.7270/Q2JS9NZB 1