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BDBM56070

E3L003011
Internal ID: BDB003011
Activity data available Local docking-ready structure
Dock with O14727
Structure
/e3_file/ligand_db/generated/BDB003011/BDB003011.sdf
Basic Properties
Compound ID
E3L003011
Internal ID
BDB003011
Molecular formula
C14H13F3N2O4
Molecular weight
330.262000
Exact mass
330.082742
XLogP
1.3969
TPSA
84.3200
HBA / HBD
4 / 2
Rotatable bonds
3
Heavy atoms / rings
23 / 2
Activity summary
IC50 unknown 14600.00000000 nM
2 activity record(s) imported
InChIKey
BYYFFXHWQYMWGO-UHFFFAOYSA-N
SMILES
COC(=O)C(O)(c1c(C)[nH]n(-c2ccccc2)c1=O)C(F)(F)F
Aliases
BDBM56070 (preferred) methyl 3,3,3-trifluoro-2-hydroxy-2-(5-methyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)propanoate (source_name) BDBM56070 (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:BDBM56070 medium
; target=Apoptotic protease-activating factor 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM56070 Open - 10.7270/Q2JS9NZB; 10.7270/Q2F18X8S
PubChem CID3236823 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC(=O)C(O)(c1c(C)[nH]n(-c2ccccc2)c1=O)C(F)(F)F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003011/BDB003011.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003011/BDB003011.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003011/BDB003011.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003011/BDB003011.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003011/BDB003011.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM56070 IC50 >100000 nM Low DOI: 10.7270/Q2F18X8S 1
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM56070 IC50 14600 nM Low DOI: 10.7270/Q2JS9NZB 1