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

E3L003395
Internal ID: BDB003395
Activity data available Local docking-ready structure
Dock with O14727
Structure
/e3_file/ligand_db/generated/BDB003395/BDB003395.sdf
Basic Properties
Compound ID
E3L003395
Internal ID
BDB003395
Molecular formula
C16H11ClN2O2
Molecular weight
298.729000
Exact mass
298.050905
XLogP
4.0500
TPSA
65.7100
HBA / HBD
4 / 2
Rotatable bonds
2
Heavy atoms / rings
21 / 3
Activity summary
IC50 unknown 10100.00000000 nM
2 activity record(s) imported
InChIKey
HIBBYVXUBKIHEI-UHFFFAOYSA-N
SMILES
Oc1c(Cl)c(N=Cc2cccnc2)c(O)c2ccccc12
Aliases
BDBM71373 (preferred) 2-Chloro-3-(3-pyridylmethylamino)-1,4-naphthoquinone (source_name) BDBM71373 (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:BDBM71373 medium
; target=Apoptotic protease-activating factor 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM71373 Open - 10.7270/Q2JS9NZB; 10.7270/Q2F18X8S
PubChem CID91897974 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Oc1c(Cl)c(N=Cc2cccnc2)c(O)c2ccccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003395/BDB003395.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003395/BDB003395.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003395/BDB003395.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003395/BDB003395.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003395/BDB003395.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM71373 IC50 10100 nM Low DOI: 10.7270/Q2JS9NZB 1
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM71373 IC50 >100000 nM Low DOI: 10.7270/Q2F18X8S 1