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BDBM64782

E3L003254
Internal ID: BDB003254
Activity data available Local docking-ready structure
Dock with O14727
Structure
/e3_file/ligand_db/generated/BDB003254/BDB003254.sdf
Basic Properties
Compound ID
E3L003254
Internal ID
BDB003254
Molecular formula
C19H24N6O
Molecular weight
352.442000
Exact mass
352.201159
XLogP
3.6665
TPSA
77.2100
HBA / HBD
7 / 1
Rotatable bonds
5
Heavy atoms / rings
26 / 4
Activity summary
IC50 unknown 1030.00000000 nM
2 activity record(s) imported
InChIKey
JXFIFHFQPYKXLG-UHFFFAOYSA-N
SMILES
Oc1ccccc1CN=Nc1cc(N2CCCC2)nc(N2CCCC2)n1
Aliases
BDBM64782 (preferred) (6E)-6-[[N''-(2,6-dipyrrolidinopyrimidin-4-yl)hydrazino]methylene]cyclohexa-2,4-dien-1-one (source_name) BDBM64782 (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:BDBM64782 medium
; target=Apoptotic protease-activating factor 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM64782 Open - 10.7270/Q2JS9NZB; 10.7270/Q2F18X8S
PubChem CID91897577 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Oc1ccccc1CN=Nc1cc(N2CCCC2)nc(N2CCCC2)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003254/BDB003254.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003254/BDB003254.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003254/BDB003254.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003254/BDB003254.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003254/BDB003254.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM64782 IC50 1030 nM Low DOI: 10.7270/Q2JS9NZB 1
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM64782 IC50 >100000 nM Low DOI: 10.7270/Q2F18X8S 1