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BDBM51809

E3L002957
Internal ID: BDB002957
Activity data available Local docking-ready structure
Dock with O14727
Structure
/e3_file/ligand_db/generated/BDB002957/BDB002957.sdf
Basic Properties
Compound ID
E3L002957
Internal ID
BDB002957
Molecular formula
C31H10N5O3
Molecular weight
500.453000
Exact mass
500.078364
XLogP
3.2835
TPSA
81.3600
HBA / HBD
7 / 0
Rotatable bonds
14
Heavy atoms / rings
39 / 4
Activity summary
IC50 unknown 10200.00000000 nM
2 activity record(s) imported
InChIKey
WLDLDWZZBRMIPE-UHFFFAOYSA-N
SMILES
[C][C]N([C][C])[C][C]Oc1ccc2c(c1)C(=N[N]C(=O)c1ccccn1)c1cc(O[C][C]N([C][C])[C][C])ccc1-2
Aliases
BDBM51809 (preferred) BDBM51809 (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:BDBM51809 medium
; target=Apoptotic protease-activating factor 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM51809 Open - 10.7270/Q2JS9NZB; 10.7270/Q2SB447H
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready [C][C]N([C][C])[C][C]Oc1ccc2c(c1)C(=N[N]C(=O)c1ccccn1)c1cc(O[C][C]N([C][C])[C][C])ccc1-2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002957/BDB002957.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002957/BDB002957.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002957/BDB002957.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002957/BDB002957.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002957/BDB002957.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM51809 IC50 10200 nM Low DOI: 10.7270/Q2JS9NZB 1
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM51809 EC50 >100000 nM Low DOI: 10.7270/Q2SB447H 1