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7-Chloro-5-pyrrolidin-1-yl-2,1,3-benzoxadiazol-4-amine

E3L001921
Internal ID: BDB001921
Activity data available Local docking-ready structure
Dock with O14727
Structure
/e3_file/ligand_db/generated/BDB001921/BDB001921.sdf
Basic Properties
Compound ID
E3L001921
Internal ID
BDB001921
Molecular formula
C10H11ClN4O
Molecular weight
238.678000
Exact mass
238.062139
XLogP
2.0586
TPSA
68.1800
HBA / HBD
5 / 1
Rotatable bonds
1
Heavy atoms / rings
16 / 3
Activity summary
IC50 unknown 11000.00000000 nM
2 activity record(s) imported
InChIKey
BFOMXSQDGCECRY-UHFFFAOYSA-N
SMILES
Nc1c(N2CCCC2)cc(Cl)c2nonc12
Aliases
BDBM35371 (preferred) 7-Chloro-5-pyrrolidin-1-yl-2,1,3-benzoxadiazol-4-amine (source_name) BDBM35371 (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:BDBM35371 medium
; target=Apoptotic protease-activating factor 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM35371 Open - 10.7270/Q2JS9NZB; 10.7270/Q2F18X8S
PubChem CID667215 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Nc1c(N2CCCC2)cc(Cl)c2nonc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001921/BDB001921.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001921/BDB001921.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001921/BDB001921.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001921/BDB001921.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001921/BDB001921.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM35371 IC50 >100000 nM Low DOI: 10.7270/Q2F18X8S 1
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM35371 IC50 11000 nM Low DOI: 10.7270/Q2JS9NZB 1