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BDBM71070

E3L003374
Internal ID: BDB003374
Activity data available Local docking-ready structure
Dock with O14727
Structure
/e3_file/ligand_db/generated/BDB003374/BDB003374.sdf
Basic Properties
Compound ID
E3L003374
Internal ID
BDB003374
Molecular formula
C17H20N2O3
Molecular weight
300.358000
Exact mass
300.147392
XLogP
3.7345
TPSA
73.1300
HBA / HBD
4 / 2
Rotatable bonds
4
Heavy atoms / rings
22 / 2
Activity summary
IC50 unknown 20800.00000000 nM
2 activity record(s) imported
InChIKey
CEZAHRJFYLBTKX-UHFFFAOYSA-N
SMILES
C=Nc1c(N(C(=O)CC)C(C)C)c(O)c2ccccc2c1O
Aliases
BDBM71070 (preferred) N-[1,4-diketo-3-(methylamino)-2-naphthyl]-N-isopropyl-propionamide (source_name) BDBM71070 (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:BDBM71070 medium
; target=Apoptotic protease-activating factor 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM71070 Open - 10.7270/Q2JS9NZB; 10.7270/Q2F18X8S
PubChem CID91897965 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C=Nc1c(N(C(=O)CC)C(C)C)c(O)c2ccccc2c1O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003374/BDB003374.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003374/BDB003374.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003374/BDB003374.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003374/BDB003374.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003374/BDB003374.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM71070 IC50 >100000 nM Low DOI: 10.7270/Q2F18X8S 1
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM71070 IC50 20800 nM Low DOI: 10.7270/Q2JS9NZB 1