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BDBM70928

E3L003370
Internal ID: BDB003370
Activity data available Local docking-ready structure
Dock with O14727
Structure
/e3_file/ligand_db/generated/BDB003370/BDB003370.sdf
Basic Properties
Compound ID
E3L003370
Internal ID
BDB003370
Molecular formula
C21H20N4O5
Molecular weight
408.414000
Exact mass
408.143370
XLogP
2.5630
TPSA
136.7400
HBA / HBD
5 / 4
Rotatable bonds
5
Heavy atoms / rings
30 / 4
Activity summary
IC50 unknown 23900.00000000 nM
2 activity record(s) imported
InChIKey
PBHGPBFYTOSLSJ-UHFFFAOYSA-N
SMILES
COC(=O)c1ccc(-c2ccc(C(c3c(C)[nH][nH]c3=O)c3c(C)[nH][nH]c3=O)o2)cc1
Aliases
BDBM70928 (preferred) methyl 4-{5-[bis(5-hydroxy-3-methyl-1H-pyrazol-4-yl)methyl]furan-2-yl}benzoate (source_name) BDBM70928 (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:BDBM70928 medium
; target=Apoptotic protease-activating factor 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM70928 Open - 10.7270/Q2JS9NZB; 10.7270/Q2F18X8S
PubChem CID3152413 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC(=O)c1ccc(-c2ccc(C(c3c(C)[nH][nH]c3=O)c3c(C)[nH][nH]c3=O)o2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003370/BDB003370.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003370/BDB003370.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003370/BDB003370.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003370/BDB003370.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003370/BDB003370.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM70928 IC50 23900 nM Low DOI: 10.7270/Q2JS9NZB 1
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM70928 IC50 >100000 nM Low DOI: 10.7270/Q2F18X8S 1