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BDBM48003

E3L002900
Internal ID: BDB002900
Activity data available Local docking-ready structure
Dock with O14727
Structure
/e3_file/ligand_db/generated/BDB002900/BDB002900.sdf
Basic Properties
Compound ID
E3L002900
Internal ID
BDB002900
Molecular formula
C16H16N2O5
Molecular weight
316.313000
Exact mass
316.105922
XLogP
0.6151
TPSA
85.8000
HBA / HBD
7 / 0
Rotatable bonds
2
Heavy atoms / rings
23 / 3
Activity summary
IC50 unknown 1010.00000000 nM
2 activity record(s) imported
InChIKey
FKVLEVTZACLFAJ-UHFFFAOYSA-N
SMILES
COC(=O)c1cc(C)nc2c1C(=O)C(=O)C=C2N1CCOCC1
Aliases
BDBM48003 (preferred) Methyl 2-methyl-8-morpholin-4-yl-5,6-dioxoquinoline-4-carboxylate (source_name) BDBM48003 (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:BDBM48003 medium
; target=Apoptotic protease-activating factor 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM48003 Open - 10.7270/Q2JS9NZB; 10.7270/Q2F18X8S
PubChem CID3101746 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC(=O)c1cc(C)nc2c1C(=O)C(=O)C=C2N1CCOCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002900/BDB002900.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002900/BDB002900.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002900/BDB002900.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002900/BDB002900.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002900/BDB002900.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM48003 IC50 1010 nM Low DOI: 10.7270/Q2JS9NZB 1
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM48003 IC50 >100000 nM Low DOI: 10.7270/Q2F18X8S 1