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BDBM61723

E3L003243
Internal ID: BDB003243
Activity data available Local docking-ready structure
Dock with O14727
Structure
/e3_file/ligand_db/generated/BDB003243/BDB003243.sdf
Basic Properties
Compound ID
E3L003243
Internal ID
BDB003243
Molecular formula
C23H30N4O4
Molecular weight
426.517000
Exact mass
426.226705
XLogP
2.7309
TPSA
114.0900
HBA / HBD
5 / 2
Rotatable bonds
8
Heavy atoms / rings
31 / 3
Activity summary
EC50 unknown 2960.00000000 nM
2 activity record(s) imported
InChIKey
IWRBOSDNUAHIGX-HSTJUUNISA-N
SMILES
C=C(C)C(=O)Nc1cccc(C2=NOC3(C2)C[C@@H](C(N)=O)N(C(=O)CCCCC)C3)c1
Aliases
BDBM61723 (preferred) (8S)-7-caproyl-3-(3-methacrylamidophenyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide (source_name) BDBM61723 (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:BDBM61723 medium
; target=Apoptotic protease-activating factor 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM61723 Open - 10.7270/Q29C6VXX; 10.7270/Q2SB447H
PubChem CID16745484 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)CCCCC)C3)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003243/BDB003243.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003243/BDB003243.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003243/BDB003243.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003243/BDB003243.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003243/BDB003243.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM61723 EC50 2960 nM Low DOI: 10.7270/Q29C6VXX 1
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM61723 EC50 >100000 nM Low DOI: 10.7270/Q2SB447H 1