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BDBM37752

E3L001966
Internal ID: BDB001966
Activity data available Local docking-ready structure
Dock with O14727
Structure
/e3_file/ligand_db/generated/BDB001966/BDB001966.sdf
Basic Properties
Compound ID
E3L001966
Internal ID
BDB001966
Molecular formula
C24H24N4O6
Molecular weight
464.478000
Exact mass
464.169584
XLogP
3.2043
TPSA
125.2100
HBA / HBD
8 / 2
Rotatable bonds
6
Heavy atoms / rings
34 / 5
Activity summary
IC50 unknown 6250.00000000 nM
2 activity record(s) imported
InChIKey
VBSAWBHQPLRZNO-UHFFFAOYSA-N
SMILES
CCOC(=O)N1CCN(c2cc(NCCC(=O)O)c3c4c(onc24)-c2ccccc2C3=O)CC1
Aliases
BDBM37752 (preferred) 3-({3-[4-(Ethoxycarbonyl)piperazino]-6-oxo-6H-anthra[1,9-CD]isoxazol-5-YL}amino)propanoic acid (source_name) BDBM37752 (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:BDBM37752 medium
; target=Apoptotic protease-activating factor 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM37752 Open - 10.7270/Q2JS9NZB; 10.7270/Q2F18X8S
PubChem CID3245701 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOC(=O)N1CCN(c2cc(NCCC(=O)O)c3c4c(onc24)-c2ccccc2C3=O)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001966/BDB001966.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001966/BDB001966.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001966/BDB001966.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001966/BDB001966.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001966/BDB001966.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM37752 IC50 25600 nM Low DOI: 10.7270/Q2JS9NZB 1
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM37752 IC50 6250 nM Low DOI: 10.7270/Q2F18X8S 1