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BDBM89489

E3L003992
Internal ID: BDB003992
Activity data available Local docking-ready structure
Dock with O14727
Structure
/e3_file/ligand_db/generated/BDB003992/BDB003992.sdf
Basic Properties
Compound ID
E3L003992
Internal ID
BDB003992
Molecular formula
C9H13BrN2O2
Molecular weight
261.119000
Exact mass
260.016040
XLogP
1.9831
TPSA
55.1200
HBA / HBD
2 / 1
Rotatable bonds
3
Heavy atoms / rings
14 / 1
Activity summary
EC50 unknown 3410.00000000 nM
3 activity record(s) imported
InChIKey
BZLIXBYMKOSUCJ-UHFFFAOYSA-N
SMILES
Cc1nn(CC(C)C(=O)O)c(C)c1Br
Aliases
BDBM89489 (preferred) 3-(4-bromo-3,5-dimethyl-1H-pyrazol-1-yl)-2-methylpropanoic acid (source_name) BDBM89489 (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:BDBM89489 medium
; target=Apoptotic protease-activating factor 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM89489 Open - 10.7270/Q24F1PBG
PubChem CID6457554 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1nn(CC(C)C(=O)O)c(C)c1Br keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003992/BDB003992.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003992/BDB003992.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003992/BDB003992.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003992/BDB003992.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003992/BDB003992.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM89489 EC50 3410 nM Low DOI: 10.7270/Q24F1PBG 1
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM89489 EC50 12700 nM Low DOI: 10.7270/Q24F1PBG 1
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM89489 EC50 4750 nM Low DOI: 10.7270/Q24F1PBG 1