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N-cycloheptyl-1H-indazol-6-amine

E3L001861
Internal ID: BDB001861
Activity data available Local docking-ready structure
Dock with O14727
Structure
/e3_file/ligand_db/generated/BDB001861/BDB001861.sdf
Basic Properties
Compound ID
E3L001861
Internal ID
BDB001861
Molecular formula
C14H19N3
Molecular weight
229.327000
Exact mass
229.157898
XLogP
3.6976
TPSA
40.7100
HBA / HBD
2 / 2
Rotatable bonds
2
Heavy atoms / rings
17 / 3
Activity summary
IC50 unknown 1940.00000000 nM
2 activity record(s) imported
InChIKey
FQVOTPQJHZEYQL-UHFFFAOYSA-N
SMILES
c1cc2cn[nH]c2cc1NC1CCCCCC1
Aliases
BDBM34645 (preferred) N-cycloheptyl-1H-indazol-6-amine (source_name) BDBM34645 (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:BDBM34645 medium
; target=Apoptotic protease-activating factor 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM34645 Open - 10.7270/Q2JS9NZB; 10.7270/Q2F18X8S
PubChem CID868390 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready c1cc2cn[nH]c2cc1NC1CCCCCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001861/BDB001861.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001861/BDB001861.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001861/BDB001861.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001861/BDB001861.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001861/BDB001861.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM34645 IC50 >100000 nM Low DOI: 10.7270/Q2F18X8S 1
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM34645 IC50 1940 nM Low DOI: 10.7270/Q2JS9NZB 1