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BDBM30719

E3L001317
Internal ID: BDB001317
Activity data available Local docking-ready structure
Dock with O14727
Structure
/e3_file/ligand_db/generated/BDB001317/BDB001317.sdf
Basic Properties
Compound ID
E3L001317
Internal ID
BDB001317
Molecular formula
C23H22N2O5
Molecular weight
406.438000
Exact mass
406.152872
XLogP
1.4536
TPSA
97.6400
HBA / HBD
7 / 2
Rotatable bonds
5
Heavy atoms / rings
30 / 4
Activity summary
IC50 unknown 89000.00000000 nM
2 activity record(s) imported
InChIKey
QALVPQWWFNCZOH-LPFJTETCSA-N
SMILES
CCCCCCC1=Cc2c/c(=C3/NN/C(=C4/C=CC=CC4=O)O3)c(=O)oc2=CC1=O
Aliases
BDBM30719 (preferred) BDBM30719 (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:BDBM30719 medium
; target=Apoptotic protease-activating factor 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM30719 Open - 10.7270/Q2JS9NZB; 10.7270/Q2SB447H
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCCCCC1=Cc2c/c(=C3/NN/C(=C4/C=CC=CC4=O)O3)c(=O)oc2=CC1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001317/BDB001317.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001317/BDB001317.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001317/BDB001317.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001317/BDB001317.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001317/BDB001317.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM30719 IC50 89000 nM Low DOI: 10.7270/Q2JS9NZB 1
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM30719 EC50 >100000 nM Low DOI: 10.7270/Q2SB447H 1