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BDBM34902

E3L001885
Internal ID: BDB001885
Activity data available Local docking-ready structure
Dock with O14727
Structure
/e3_file/ligand_db/generated/BDB001885/BDB001885.sdf
Basic Properties
Compound ID
E3L001885
Internal ID
BDB001885
Molecular formula
C13H13N3O
Molecular weight
227.267000
Exact mass
227.105862
XLogP
1.2962
TPSA
53.8200
HBA / HBD
3 / 1
Rotatable bonds
0
Heavy atoms / rings
17 / 3
Activity summary
IC50 unknown 14000.00000000 nM
2 activity record(s) imported
InChIKey
WCONCJOQCAAEKO-UHFFFAOYSA-N
SMILES
CC1(C)Cc2ccccc2C2=NNC(=O)C2=N1
Aliases
BDBM34902 (preferred) 5,5-Dimethyl-2,6-dihydropyrazolo[4,3-d][3]benzazepin-3-one (source_name) BDBM34902 (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:BDBM34902 medium
; target=Apoptotic protease-activating factor 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM34902 Open - 10.7270/Q2JS9NZB; 10.7270/Q2F18X8S
PubChem CID614841 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC1(C)Cc2ccccc2C2=NNC(=O)C2=N1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001885/BDB001885.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001885/BDB001885.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001885/BDB001885.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001885/BDB001885.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001885/BDB001885.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM34902 IC50 14000 nM Low DOI: 10.7270/Q2JS9NZB 1
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM34902 IC50 >100000 nM Low DOI: 10.7270/Q2F18X8S 1