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BDBM61195

E3L003225
Internal ID: BDB003225
Activity data available Local docking-ready structure
Dock with O14727
Structure
/e3_file/ligand_db/generated/BDB003225/BDB003225.sdf
Basic Properties
Compound ID
E3L003225
Internal ID
BDB003225
Molecular formula
C19H23N7O3
Molecular weight
397.439000
Exact mass
397.186238
XLogP
2.3421
TPSA
116.5300
HBA / HBD
8 / 2
Rotatable bonds
6
Heavy atoms / rings
29 / 4
Activity summary
IC50 unknown 11900.00000000 nM
2 activity record(s) imported
InChIKey
XMGBAJDKCRZPLQ-UHFFFAOYSA-N
SMILES
O=C(NNc1cc(N2CCCC2)nc(N2CCCC2)n1)c1ccc([N+](=O)[O-])cc1
Aliases
BDBM61195 (preferred) N''-(2,6-dipyrrolidinopyrimidin-4-yl)-4-nitro-benzohydrazide (source_name) BDBM61195 (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:BDBM61195 medium
; target=Apoptotic protease-activating factor 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM61195 Open - 10.7270/Q2JS9NZB; 10.7270/Q2F18X8S
PubChem CID3121369 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(NNc1cc(N2CCCC2)nc(N2CCCC2)n1)c1ccc([N+](=O)[O-])cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003225/BDB003225.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003225/BDB003225.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003225/BDB003225.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003225/BDB003225.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003225/BDB003225.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM61195 IC50 11900 nM Low DOI: 10.7270/Q2JS9NZB 1
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM61195 IC50 >100000 nM Low DOI: 10.7270/Q2F18X8S 1