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BDBM83894

E3L003632
Internal ID: BDB003632
Activity data available Local docking-ready structure
Dock with O14727
Structure
/e3_file/ligand_db/generated/BDB003632/BDB003632.sdf
Basic Properties
Compound ID
E3L003632
Internal ID
BDB003632
Molecular formula
C25H30N2O3
Molecular weight
406.526000
Exact mass
406.225643
XLogP
3.9453
TPSA
57.6900
HBA / HBD
4 / 0
Rotatable bonds
2
Heavy atoms / rings
30 / 5
Activity summary
IC50 unknown 10500.00000000 nM
2 activity record(s) imported
InChIKey
ULNZVSBWMWLJBK-BQJUDKOJSA-N
SMILES
CC(C)(C)C(=O)[C@@H]1[C@@H]2C(=O)N(C3CCCCC3)C(=O)[C@@H]2[C@H]2c3ccccc3C=CN12
Aliases
BDBM83894 (preferred) (8S,8aR,11aS,11bS)-10-Cyclohexyl-8-(2,2-dimethyl-propionyl)-8,8a,11a,11b-tetrahydro-pyrrolo[3',4':3, 4]pyrrolo[2,1-a]isoquinoline-9,11-dione (source_name) BDBM83894 (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:BDBM83894 medium
; target=Apoptotic protease-activating factor 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM83894 Open - 10.7270/Q2JS9NZB; 10.7270/Q2F18X8S
PubChem CID7472344 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)(C)C(=O)[C@@H]1[C@@H]2C(=O)N(C3CCCCC3)C(=O)[C@@H]2[C@H]2c3ccccc3C=CN12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003632/BDB003632.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003632/BDB003632.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003632/BDB003632.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003632/BDB003632.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003632/BDB003632.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM83894 IC50 10500 nM Low DOI: 10.7270/Q2JS9NZB 1
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM83894 IC50 >100000 nM Low DOI: 10.7270/Q2F18X8S 1