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BDBM64030

E3L003250
Internal ID: BDB003250
Activity data available Local docking-ready structure
Dock with O14727
Structure
/e3_file/ligand_db/generated/BDB003250/BDB003250.sdf
Basic Properties
Compound ID
E3L003250
Internal ID
BDB003250
Molecular formula
C16H16N4O
Molecular weight
280.331000
Exact mass
280.132411
XLogP
2.0747
TPSA
74.6900
HBA / HBD
4 / 1
Rotatable bonds
1
Heavy atoms / rings
21 / 3
Activity summary
IC50 unknown 1380.00000000 nM
2 activity record(s) imported
InChIKey
LDXKPZVGFCDGPH-UHFFFAOYSA-N
SMILES
CC1(C)Cc2c(nn(-c3ccccc3)c(=N)c2C#N)CO1
Aliases
BDBM64030 (preferred) 3-azanyl-6,6-dimethyl-2-phenyl-8H-pyrano[3,4-c]pyridazine-4-carbonitrile (source_name) BDBM64030 (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:BDBM64030 medium
; target=Apoptotic protease-activating factor 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM64030 Open - 10.7270/Q2JS9NZB; 10.7270/Q2F18X8S
PubChem CID15262764 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC1(C)Cc2c(nn(-c3ccccc3)c(=N)c2C#N)CO1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003250/BDB003250.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003250/BDB003250.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003250/BDB003250.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003250/BDB003250.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003250/BDB003250.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM64030 IC50 >100000 nM Low DOI: 10.7270/Q2F18X8S 1
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM64030 IC50 1380 nM Low DOI: 10.7270/Q2JS9NZB 1