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3-(Quinolin-6-ylamino)-3H-isobenzofuran-1-one

E3L001872
Internal ID: BDB001872
Activity data available Local docking-ready structure
Dock with O14727
Structure
/e3_file/ligand_db/generated/BDB001872/BDB001872.sdf
Basic Properties
Compound ID
E3L001872
Internal ID
BDB001872
Molecular formula
C17H12N2O2
Molecular weight
276.295000
Exact mass
276.089878
XLogP
3.5159
TPSA
51.2200
HBA / HBD
4 / 1
Rotatable bonds
2
Heavy atoms / rings
21 / 4
Activity summary
IC50 unknown 32900.00000000 nM
2 activity record(s) imported
InChIKey
GTEDHMHLVXBEGM-UHFFFAOYSA-N
SMILES
O=C1OC(Nc2ccc3ncccc3c2)c2ccccc21
Aliases
BDBM34722 (preferred) 3-(Quinolin-6-ylamino)-3H-isobenzofuran-1-one (source_name) BDBM34722 (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:BDBM34722 medium
; target=Apoptotic protease-activating factor 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM34722 Open - 10.7270/Q2JS9NZB; 10.7270/Q2F18X8S
PubChem CID3152836 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1OC(Nc2ccc3ncccc3c2)c2ccccc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001872/BDB001872.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001872/BDB001872.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001872/BDB001872.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001872/BDB001872.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001872/BDB001872.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM34722 IC50 >100000 nM Low DOI: 10.7270/Q2F18X8S 1
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM34722 IC50 32900 nM Low DOI: 10.7270/Q2JS9NZB 1