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BDBM61197

E3L003226
Internal ID: BDB003226
Activity data available Local docking-ready structure
Dock with O14727
Structure
/e3_file/ligand_db/generated/BDB003226/BDB003226.sdf
Basic Properties
Compound ID
E3L003226
Internal ID
BDB003226
Molecular formula
C20H26N6O
Molecular weight
366.469000
Exact mass
366.216809
XLogP
3.9695
TPSA
66.2100
HBA / HBD
7 / 0
Rotatable bonds
6
Heavy atoms / rings
27 / 4
Activity summary
IC50 unknown 2630.00000000 nM
2 activity record(s) imported
InChIKey
CHQMNGXFHWGOGE-UHFFFAOYSA-N
SMILES
COc1ccc(CN=Nc2cc(N3CCCC3)nc(N3CCCC3)n2)cc1
Aliases
BDBM61197 (preferred) (2,6-Dipyrrolidinopyrimidin-4-yl)-(p-anisylideneamino)amine (source_name) BDBM61197 (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:BDBM61197 medium
; target=Apoptotic protease-activating factor 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM61197 Open - 10.7270/Q2JS9NZB; 10.7270/Q2F18X8S
PubChem CID91897465 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(CN=Nc2cc(N3CCCC3)nc(N3CCCC3)n2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003226/BDB003226.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003226/BDB003226.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003226/BDB003226.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003226/BDB003226.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003226/BDB003226.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM61197 IC50 >100000 nM Low DOI: 10.7270/Q2F18X8S 1
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM61197 IC50 2630 nM Low DOI: 10.7270/Q2JS9NZB 1