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BDBM70862

E3L003366
Internal ID: BDB003366
Activity data available Local docking-ready structure
Dock with O14727
Structure
/e3_file/ligand_db/generated/BDB003366/BDB003366.sdf
Basic Properties
Compound ID
E3L003366
Internal ID
BDB003366
Molecular formula
C20H15N5O2
Molecular weight
357.373000
Exact mass
357.122575
XLogP
3.5114
TPSA
89.8200
HBA / HBD
6 / 1
Rotatable bonds
2
Heavy atoms / rings
27 / 5
Activity summary
IC50 unknown 19100.00000000 nM
2 activity record(s) imported
InChIKey
KTCLNXMGRDGQLU-UHFFFAOYSA-N
SMILES
COc1ccc(-n2c3nc4ccccc4nc3c3c(=N)oc(C)nc32)cc1
Aliases
BDBM70862 (preferred) 17-(4-Methoxyphenyl)-14-methyl-13-oxa-2,9,15,17-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-imine (source_name) BDBM70862 (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:BDBM70862 medium
; target=Apoptotic protease-activating factor 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM70862 Open - 10.7270/Q2JS9NZB; 10.7270/Q2F18X8S
PubChem CID2314975 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(-n2c3nc4ccccc4nc3c3c(=N)oc(C)nc32)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003366/BDB003366.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003366/BDB003366.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003366/BDB003366.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003366/BDB003366.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003366/BDB003366.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM70862 IC50 19100 nM Low DOI: 10.7270/Q2JS9NZB 1
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM70862 IC50 >100000 nM Low DOI: 10.7270/Q2F18X8S 1