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BDBM53402

E3L002990
Internal ID: BDB002990
Activity data available Local docking-ready structure
Dock with O14727
Structure
/e3_file/ligand_db/generated/BDB002990/BDB002990.sdf
Basic Properties
Compound ID
E3L002990
Internal ID
BDB002990
Molecular formula
C26H24BrNO
Molecular weight
446.388000
Exact mass
445.104126
XLogP
6.6583
TPSA
20.3100
HBA / HBD
1 / 0
Rotatable bonds
3
Heavy atoms / rings
29 / 5
Activity summary
IC50 unknown 59300.00000000 nM
2 activity record(s) imported
InChIKey
MKUQHWSYDVIMFL-LLZJGCNPSA-N
SMILES
C[C@@]12CCC=C[C@H]1[C@H](c1ccc3ccccc3c1Br)N(Cc1ccccc1)C2=O
Aliases
BDBM53402 (preferred) (3R,3aR,7aR)-2-benzyl-3-(1-bromonaphthalen-2-yl)-7a-methyl-3,3a,6,7-tetrahydroisoindol-1-one (source_name) BDBM53402 (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:BDBM53402 medium
; target=Apoptotic protease-activating factor 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM53402 Open - 10.7270/Q2JS9NZB; 10.7270/Q2F18X8S
PubChem CID16060474 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@@]12CCC=C[C@H]1[C@H](c1ccc3ccccc3c1Br)N(Cc1ccccc1)C2=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002990/BDB002990.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002990/BDB002990.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002990/BDB002990.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002990/BDB002990.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002990/BDB002990.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM53402 IC50 >100000 nM Low DOI: 10.7270/Q2F18X8S 1
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM53402 IC50 59300 nM Low DOI: 10.7270/Q2JS9NZB 1