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BDBM34745

E3L001874
Internal ID: BDB001874
Activity data available Local docking-ready structure
Dock with O14727
Structure
/e3_file/ligand_db/generated/BDB001874/BDB001874.sdf
Basic Properties
Compound ID
E3L001874
Internal ID
BDB001874
Molecular formula
C19H24N6O2
Molecular weight
368.441000
Exact mass
368.196074
XLogP
3.3721
TPSA
97.4400
HBA / HBD
8 / 2
Rotatable bonds
5
Heavy atoms / rings
27 / 4
Activity summary
IC50 unknown 2560.00000000 nM
2 activity record(s) imported
InChIKey
AGCWYRULQXNHKP-UHFFFAOYSA-N
SMILES
Oc1ccc(CN=Nc2cc(N3CCCC3)nc(N3CCCC3)n2)cc1O
Aliases
BDBM34745 (preferred) (4Z)-4-[[2-(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)hydrazinyl]methylidene]-2-oxidanyl-cyclohexa-2,5-dien-1-one (source_name) BDBM34745 (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:BDBM34745 medium
; target=Apoptotic protease-activating factor 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM34745 Open - 10.7270/Q2JS9NZB; 10.7270/Q2F18X8S
PubChem CID91896216 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Oc1ccc(CN=Nc2cc(N3CCCC3)nc(N3CCCC3)n2)cc1O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001874/BDB001874.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001874/BDB001874.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001874/BDB001874.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001874/BDB001874.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001874/BDB001874.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM34745 IC50 >100000 nM Low DOI: 10.7270/Q2F18X8S 1
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM34745 IC50 2560 nM Low DOI: 10.7270/Q2JS9NZB 1