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BDBM298381

E3L013258
Internal ID: BDB013258
Activity data available Local docking-ready structure
Dock with Q13490
Structure
/e3_file/ligand_db/generated/BDB013258/BDB013258.sdf
Basic Properties
Compound ID
E3L013258
Internal ID
BDB013258
Molecular formula
C43H50N6O9
Molecular weight
794.906000
Exact mass
794.363927
XLogP
7.2377
TPSA
193.6200
HBA / HBD
11 / 5
Rotatable bonds
19
Heavy atoms / rings
58 / 5
Activity summary
IC50 unknown 137.00000000 nM
1 activity record(s) imported
InChIKey
RPKMWNOMQDRWNX-UHFFFAOYSA-N
SMILES
COCCOCCOCCNC(=O)c1ccc(Nc2cc(Oc3ccc(NC(=O)Nc4cc(C(C)(C)C)cc(C(N)=O)c4OC)c4ccccc34)ccn2)cc1OC
Aliases
BDBM298381 (preferred) BDBM298381 (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:BDBM298381 medium
; target=Baculoviral IAP repeat-containing protein 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM298381 Open - 10.7270/Q2N018WV
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COCCOCCOCCNC(=O)c1ccc(Nc2cc(Oc3ccc(NC(=O)Nc4cc(C(C)(C)C)cc(C(N)=O)c4OC)c4ccccc34)ccn2)cc1OC keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB013258/BDB013258.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB013258/BDB013258.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB013258/BDB013258.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB013258/BDB013258.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB013258/BDB013258.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Baculoviral IAP repeat-containing protein 2
Q13490
E3 ligase component 		BindingDB:BDBM298381 IC50 137 nM Moderate DOI: 10.7270/Q2N018WV 1