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BDBM50603

E3L002934
Internal ID: BDB002934
Activity data available Local docking-ready structure
Dock with O14727
Structure
/e3_file/ligand_db/generated/BDB002934/BDB002934.sdf
Basic Properties
Compound ID
E3L002934
Internal ID
BDB002934
Molecular formula
C25H24N6O8
Molecular weight
536.501000
Exact mass
536.165562
XLogP
3.0539
TPSA
202.1100
HBA / HBD
8 / 2
Rotatable bonds
7
Heavy atoms / rings
39 / 4
Activity summary
EC50 unknown 10800.00000000 nM
2 activity record(s) imported
InChIKey
VRZLMSMBSGRBMV-UHFFFAOYSA-N
SMILES
C=C(C)C(=O)Nc1cccc([C+]2CC3(CC(C(N)=O)N(C(=O)c4cc([N+](=O)[O-])cc([N+](=O)[O-])c4C)C3)O[N-]2)c1
Aliases
BDBM50603 (preferred) (8S)-3-(3-methacrylamidophenyl)-7-(2-methyl-3,5-dinitro-benzoyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide (source_name) BDBM50603 (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:BDBM50603 medium
; target=Apoptotic protease-activating factor 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50603 Open - 10.7270/Q29C6VXX; 10.7270/Q2SB447H
PubChem CID73307390 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C=C(C)C(=O)Nc1cccc([C+]2CC3(CC(C(N)=O)N(C(=O)c4cc([N+](=O)[O-])cc([N+](=O)[O-])c4C)C3)O[N-]2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002934/BDB002934.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002934/BDB002934.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002934/BDB002934.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002934/BDB002934.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002934/BDB002934.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM50603 EC50 10800 nM Low DOI: 10.7270/Q29C6VXX 1
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM50603 EC50 >100000 nM Low DOI: 10.7270/Q2SB447H 1