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BDBM50715

E3L002944
Internal ID: BDB002944
Activity data available Local docking-ready structure
Dock with O14727
Structure
/e3_file/ligand_db/generated/BDB002944/BDB002944.sdf
Basic Properties
Compound ID
E3L002944
Internal ID
BDB002944
Molecular formula
C21H24N4O4
Molecular weight
396.447000
Exact mass
396.179755
XLogP
1.7267
TPSA
114.0900
HBA / HBD
5 / 2
Rotatable bonds
5
Heavy atoms / rings
29 / 3
Activity summary
EC50 unknown 2710.00000000 nM
2 activity record(s) imported
InChIKey
CQMBETNXXRVNKZ-HFIKFMIISA-N
SMILES
C=C(C)C(=O)Nc1cccc(C2=NOC3(C2)C[C@H](C(N)=O)N(C(=O)/C=C/C)C3)c1
Aliases
BDBM50715 (preferred) (8R)-7-[(E)-but-2-enoyl]-3-(3-methacrylamidophenyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide (source_name) BDBM50715 (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:BDBM50715 medium
; target=Apoptotic protease-activating factor 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50715 Open - 10.7270/Q29C6VXX; 10.7270/Q2SB447H
PubChem CID16745482 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C=C(C)C(=O)Nc1cccc(C2=NOC3(C2)C[C@H](C(N)=O)N(C(=O)/C=C/C)C3)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002944/BDB002944.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002944/BDB002944.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002944/BDB002944.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002944/BDB002944.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002944/BDB002944.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM50715 EC50 2710 nM Low DOI: 10.7270/Q29C6VXX 1
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM50715 EC50 >100000 nM Low DOI: 10.7270/Q2SB447H 1