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N-(3-ethoxy-4-methoxybenzyl)-1H-indazol-6-amine

E3L003353
Internal ID: BDB003353
Activity data available Local docking-ready structure
Dock with O14727
Structure
/e3_file/ligand_db/generated/BDB003353/BDB003353.sdf
Basic Properties
Compound ID
E3L003353
Internal ID
BDB003353
Molecular formula
C17H19N3O2
Molecular weight
297.358000
Exact mass
297.147727
XLogP
3.5823
TPSA
59.1700
HBA / HBD
4 / 2
Rotatable bonds
6
Heavy atoms / rings
22 / 3
Activity summary
IC50 unknown 25200.00000000 nM
2 activity record(s) imported
InChIKey
IWYBBIVRTFTKFX-UHFFFAOYSA-N
SMILES
CCOc1cc(CNc2ccc3cn[nH]c3c2)ccc1OC
Aliases
BDBM70542 (preferred) N-(3-ethoxy-4-methoxybenzyl)-1H-indazol-6-amine (source_name) BDBM70542 (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:BDBM70542 medium
; target=Apoptotic protease-activating factor 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM70542 Open - 10.7270/Q2JS9NZB; 10.7270/Q2F18X8S
PubChem CID784380 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOc1cc(CNc2ccc3cn[nH]c3c2)ccc1OC keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003353/BDB003353.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003353/BDB003353.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003353/BDB003353.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003353/BDB003353.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003353/BDB003353.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM70542 IC50 25200 nM Low DOI: 10.7270/Q2JS9NZB 1
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM70542 IC50 >100000 nM Low DOI: 10.7270/Q2F18X8S 1