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6-Amino-1-ethylbenzo[cd]indol-2(1H)-one

E3L001858
Internal ID: BDB001858
Activity data available Local docking-ready structure
Dock with O14727
Structure
/e3_file/ligand_db/generated/BDB001858/BDB001858.sdf
Basic Properties
Compound ID
E3L001858
Internal ID
BDB001858
Molecular formula
C13H12N2O
Molecular weight
212.252000
Exact mass
212.094963
XLogP
2.4021
TPSA
46.3300
HBA / HBD
2 / 1
Rotatable bonds
1
Heavy atoms / rings
16 / 3
Activity summary
IC50 unknown 44000.00000000 nM
2 activity record(s) imported
InChIKey
LZXPPDSORWBMRR-UHFFFAOYSA-N
SMILES
CCN1C(=O)c2cccc3c(N)ccc1c23
Aliases
BDBM34632 (preferred) 6-Amino-1-ethylbenzo[cd]indol-2(1H)-one (source_name) BDBM34632 (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:BDBM34632 medium
; target=Apoptotic protease-activating factor 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM34632 Open - 10.7270/Q2JS9NZB; 10.7270/Q2F18X8S
PubChem CID771515 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCN1C(=O)c2cccc3c(N)ccc1c23 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001858/BDB001858.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001858/BDB001858.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001858/BDB001858.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001858/BDB001858.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001858/BDB001858.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM34632 IC50 >100000 nM Low DOI: 10.7270/Q2F18X8S 1
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM34632 IC50 44000 nM Low DOI: 10.7270/Q2JS9NZB 1