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BDBM70611

E3L003358
Internal ID: BDB003358
Activity data available Local docking-ready structure
Dock with O14727
Structure
/e3_file/ligand_db/generated/BDB003358/BDB003358.sdf
Basic Properties
Compound ID
E3L003358
Internal ID
BDB003358
Molecular formula
C18H16BrN3O3
Molecular weight
402.248000
Exact mass
401.037503
XLogP
3.6451
TPSA
80.9300
HBA / HBD
3 / 1
Rotatable bonds
5
Heavy atoms / rings
25 / 3
Activity summary
IC50 unknown 4170.00000000 nM
2 activity record(s) imported
InChIKey
MAYRVCMDSVVHFK-UHFFFAOYSA-N
SMILES
Cc1[nH]n(-c2ccccc2)c(=O)c1C(C[N+](=O)[O-])c1ccc(Br)cc1
Aliases
BDBM70611 (preferred) 4-[1-(4-bromophenyl)-2-nitroethyl]-5-methyl-2-phenyl-1H-pyrazol-3-one (source_name) BDBM70611 (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:BDBM70611 medium
; target=Apoptotic protease-activating factor 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM70611 Open - 10.7270/Q2JS9NZB; 10.7270/Q2F18X8S
PubChem CID3575535 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1[nH]n(-c2ccccc2)c(=O)c1C(C[N+](=O)[O-])c1ccc(Br)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003358/BDB003358.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003358/BDB003358.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003358/BDB003358.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003358/BDB003358.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003358/BDB003358.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM70611 IC50 >100000 nM Low DOI: 10.7270/Q2F18X8S 1
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM70611 IC50 4170 nM Low DOI: 10.7270/Q2JS9NZB 1