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BDBM71093

E3L003376
Internal ID: BDB003376
Activity data available Local docking-ready structure
Dock with O14727
Structure
/e3_file/ligand_db/generated/BDB003376/BDB003376.sdf
Basic Properties
Compound ID
E3L003376
Internal ID
BDB003376
Molecular formula
C21H16N6O2
Molecular weight
384.399000
Exact mass
384.133474
XLogP
2.1485
TPSA
108.7000
HBA / HBD
6 / 2
Rotatable bonds
4
Heavy atoms / rings
29 / 4
Activity summary
IC50 unknown 12800.00000000 nM
2 activity record(s) imported
InChIKey
CNHYVFLAIWMBDE-UHFFFAOYSA-N
SMILES
O=C(NN=C1CC(=NNC(=O)c2ccncc2)c2ccccc21)c1ccncc1
Aliases
BDBM71093 (preferred) N-[[3-(pyridine-4-carbonylhydrazinylidene)inden-1-ylidene]amino]pyridine-4-carboxamide (source_name) BDBM71093 (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:BDBM71093 medium
; target=Apoptotic protease-activating factor 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM71093 Open - 10.7270/Q2JS9NZB; 10.7270/Q2F18X8S
PubChem CID6818779 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(NN=C1CC(=NNC(=O)c2ccncc2)c2ccccc21)c1ccncc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003376/BDB003376.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003376/BDB003376.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003376/BDB003376.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003376/BDB003376.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003376/BDB003376.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM71093 IC50 12800 nM Low DOI: 10.7270/Q2JS9NZB 1
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM71093 IC50 >100000 nM Low DOI: 10.7270/Q2F18X8S 1