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BDBM64785

E3L003256
Internal ID: BDB003256
Activity data available Local docking-ready structure
Dock with O14727
Structure
/e3_file/ligand_db/generated/BDB003256/BDB003256.sdf
Basic Properties
Compound ID
E3L003256
Internal ID
BDB003256
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 1840.00000000 nM
2 activity record(s) imported
InChIKey
HYWJTLYOGDKCED-UHFFFAOYSA-N
SMILES
Oc1cccc(CN=Nc2cc(N3CCCC3)nc(N3CCCC3)n2)c1
Aliases
BDBM64785 (preferred) 3-[[(2,6-Dipyrrolidinopyrimidin-4-yl)hydrazono]methyl]phenol (source_name) BDBM64785 (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:BDBM64785 medium
; target=Apoptotic protease-activating factor 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM64785 Open - 10.7270/Q2JS9NZB; 10.7270/Q2F18X8S
PubChem CID91897578 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Oc1cccc(CN=Nc2cc(N3CCCC3)nc(N3CCCC3)n2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003256/BDB003256.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003256/BDB003256.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003256/BDB003256.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003256/BDB003256.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003256/BDB003256.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM64785 IC50 1840 nM Low DOI: 10.7270/Q2JS9NZB 1
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM64785 IC50 >100000 nM Low DOI: 10.7270/Q2F18X8S 1