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BDBM83957

E3L003694
Internal ID: BDB003694
Activity data available Local docking-ready structure
Dock with O14727
Structure
/e3_file/ligand_db/generated/BDB003694/BDB003694.sdf
Basic Properties
Compound ID
E3L003694
Internal ID
BDB003694
Molecular formula
C27H32N4O5
Molecular weight
492.576000
Exact mass
492.237270
XLogP
3.0736
TPSA
111.5500
HBA / HBD
6 / 2
Rotatable bonds
7
Heavy atoms / rings
36 / 4
Activity summary
IC50 unknown 14500.00000000 nM
2 activity record(s) imported
InChIKey
ZYSCSSCVRVBIIR-UHFFFAOYSA-N
SMILES
COc1ccc(-n2nc(C(=O)NCC(=O)NC3CCCC(C)C3C)c3ccccc3c2=O)c(OC)c1
Aliases
BDBM83957 (preferred) 3-(2,4-dimethoxyphenyl)-N-[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl]-4-oxophthalazine-1-carboxamide (source_name) BDBM83957 (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:BDBM83957 medium
; target=Apoptotic protease-activating factor 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM83957 Open - 10.7270/Q2JS9NZB; 10.7270/Q2F18X8S
PubChem CID6619046 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(-n2nc(C(=O)NCC(=O)NC3CCCC(C)C3C)c3ccccc3c2=O)c(OC)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003694/BDB003694.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003694/BDB003694.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003694/BDB003694.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003694/BDB003694.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003694/BDB003694.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM83957 IC50 14500 nM Low DOI: 10.7270/Q2JS9NZB 1
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM83957 IC50 >100000 nM Low DOI: 10.7270/Q2F18X8S 1