< Back to small molecule database

BDBM298443

E3L013285
Internal ID: BDB013285
Activity data available Local docking-ready structure
Dock with Q13490
Structure
/e3_file/ligand_db/generated/BDB013285/BDB013285.sdf
Basic Properties
Compound ID
E3L013285
Internal ID
BDB013285
Molecular formula
C41H49N5O11S2
Molecular weight
852.001000
Exact mass
851.286999
XLogP
6.9001
TPSA
212.7400
HBA / HBD
13 / 5
Rotatable bonds
19
Heavy atoms / rings
59 / 5
Activity summary
IC50 unknown 162.00000000 nM
1 activity record(s) imported
InChIKey
FWAKQDXLCUPALU-UHFFFAOYSA-N
SMILES
COc1cc(Nc2cc(Oc3ccc(NC(=O)Nc4cc(C(C)(C)C)cc(NS(C)(=O)=O)c4OC)c4ccccc34)ccn2)ccc1S(=O)(=O)CCOCCOCCO
Aliases
BDBM298443 (preferred) BDBM298443 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q13490 BIRC2;API1;MIHB;RNF48
Baculoviral IAP repeat-containing protein 2		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM298443 medium
; target=Baculoviral IAP repeat-containing protein 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM298443 Open - 10.7270/Q2N018WV
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc(Nc2cc(Oc3ccc(NC(=O)Nc4cc(C(C)(C)C)cc(NS(C)(=O)=O)c4OC)c4ccccc34)ccn2)ccc1S(=O)(=O)CCOCCOCCO keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB013285/BDB013285.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB013285/BDB013285.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB013285/BDB013285.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB013285/BDB013285.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB013285/BDB013285.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Baculoviral IAP repeat-containing protein 2
Q13490
E3 ligase component 		BindingDB:BDBM298443 IC50 162 nM Moderate DOI: 10.7270/Q2N018WV 1