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2-Chloro-3-(2-piperidinoethylamino)-1,4-naphthoquinone

E3L003375
Internal ID: BDB003375
Activity data available Local docking-ready structure
Dock with O14727
Structure
/e3_file/ligand_db/generated/BDB003375/BDB003375.sdf
Basic Properties
Compound ID
E3L003375
Internal ID
BDB003375
Molecular formula
C17H19ClN2O2
Molecular weight
318.804000
Exact mass
318.113506
XLogP
4.0926
TPSA
56.0600
HBA / HBD
4 / 2
Rotatable bonds
3
Heavy atoms / rings
22 / 3
Activity summary
IC50 unknown 5400.00000000 nM
2 activity record(s) imported
InChIKey
NLQDUHMBRDDLQS-UHFFFAOYSA-N
SMILES
Oc1c(Cl)c(N=CCN2CCCCC2)c(O)c2ccccc12
Aliases
BDBM71078 (preferred) 2-Chloro-3-(2-piperidinoethylamino)-1,4-naphthoquinone (source_name) BDBM71078 (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:BDBM71078 medium
; target=Apoptotic protease-activating factor 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM71078 Open - 10.7270/Q2JS9NZB; 10.7270/Q2F18X8S
PubChem CID91897966 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Oc1c(Cl)c(N=CCN2CCCCC2)c(O)c2ccccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003375/BDB003375.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003375/BDB003375.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003375/BDB003375.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003375/BDB003375.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003375/BDB003375.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM71078 IC50 5400 nM Low DOI: 10.7270/Q2JS9NZB 1
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM71078 IC50 >100000 nM Low DOI: 10.7270/Q2F18X8S 1