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BDBM60367

E3L003210
Internal ID: BDB003210
Activity data available Local docking-ready structure
Dock with O14727
Structure
/e3_file/ligand_db/generated/BDB003210/BDB003210.sdf
Basic Properties
Compound ID
E3L003210
Internal ID
BDB003210
Molecular formula
C21H16N4O3
Molecular weight
372.384000
Exact mass
372.122240
XLogP
3.2751
TPSA
103.9300
HBA / HBD
5 / 2
Rotatable bonds
3
Heavy atoms / rings
28 / 4
Activity summary
IC50 unknown 20500.00000000 nM
2 activity record(s) imported
InChIKey
YMXCONZIDIDWFJ-UHFFFAOYSA-N
SMILES
COc1cc(-c2c(C#N)c(=O)[nH]c3c2c(C)nn3-c2ccccc2)ccc1O
Aliases
BDBM60367 (preferred) 4-(4-hydroxy-3-methoxyphenyl)-3-methyl-6-oxo-1-phenyl-2H-pyrazolo[3,4-b]pyridine-5-carbonitrile (source_name) BDBM60367 (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:BDBM60367 medium
; target=Apoptotic protease-activating factor 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM60367 Open - 10.7270/Q2JS9NZB; 10.7270/Q2F18X8S
PubChem CID135513636 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc(-c2c(C#N)c(=O)[nH]c3c2c(C)nn3-c2ccccc2)ccc1O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003210/BDB003210.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003210/BDB003210.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003210/BDB003210.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003210/BDB003210.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003210/BDB003210.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM60367 IC50 20500 nM Low DOI: 10.7270/Q2JS9NZB 1
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM60367 IC50 >100000 nM Low DOI: 10.7270/Q2F18X8S 1