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BDBM34964

E3L001888
Internal ID: BDB001888
Activity data available Local docking-ready structure
Dock with O14727
Structure
/e3_file/ligand_db/generated/BDB001888/BDB001888.sdf
Basic Properties
Compound ID
E3L001888
Internal ID
BDB001888
Molecular formula
C20H19NO6
Molecular weight
369.373000
Exact mass
369.121237
XLogP
3.6703
TPSA
109.3300
HBA / HBD
6 / 2
Rotatable bonds
6
Heavy atoms / rings
27 / 3
Activity summary
IC50 unknown 12300.00000000 nM
2 activity record(s) imported
InChIKey
RUZRZEJIFSSCIA-UHFFFAOYSA-N
SMILES
CCOC(=O)c1c(C)oc2c1c(C=NCCC(=O)O)c(O)c1ccccc12
Aliases
BDBM34964 (preferred) (Z)-3-(((3-(ethoxycarbonyl)-2-methyl-5-oxonaphtho[1,2-b]furan-4(5H)-ylidene)methyl)amino)propanoic acid (source_name) BDBM34964 (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:BDBM34964 medium
; target=Apoptotic protease-activating factor 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM34964 Open - 10.7270/Q2JS9NZB; 10.7270/Q2F18X8S
PubChem CID1581987 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOC(=O)c1c(C)oc2c1c(C=NCCC(=O)O)c(O)c1ccccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001888/BDB001888.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001888/BDB001888.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001888/BDB001888.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001888/BDB001888.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001888/BDB001888.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM34964 IC50 >100000 nM Low DOI: 10.7270/Q2F18X8S 1
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM34964 IC50 12300 nM Low DOI: 10.7270/Q2JS9NZB 1