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BDBM314239

E3L013924
Internal ID: BDB013924
Activity data available Local docking-ready structure
Dock with Q13489 Dock with Q13490
Structure
/e3_file/ligand_db/generated/BDB013924/BDB013924.sdf
Basic Properties
Compound ID
E3L013924
Internal ID
BDB013924
Molecular formula
C27H29N3O5
Molecular weight
475.545000
Exact mass
475.210721
XLogP
3.1187
TPSA
107.9700
HBA / HBD
5 / 3
Rotatable bonds
7
Heavy atoms / rings
35 / 4
Activity summary
IC50 unknown 61.00000000 nM
2 activity record(s) imported
InChIKey
ABVAZCLOFHMJEP-AOMKIAJQSA-N
SMILES
CN[C@@H](C)C(=O)N[C@H]1CCc2ccccc2N(Cc2c(OC)ccc3cc(C(=O)O)ccc23)C1=O
Aliases
BDBM314239 (preferred) 6-Methoxy-5-[(S)-3-((S)-2-methylamino-propionylamino)-2-oxo-2,3,4,5-tetrahydro-benzo[b]azepin-1-ylmethyl]-naphthalene-2-carboxylic acid (source_name) BDBM314239 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q13489 BIRC3;API2;MIHC;RNF49
Baculoviral IAP repeat-containing protein 3		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM314239 medium
; target=Baculoviral IAP repeat-containing protein 3
Q13490 BIRC2;API1;MIHB;RNF48
Baculoviral IAP repeat-containing protein 2		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM314239 medium
; target=Baculoviral IAP repeat-containing protein 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM314239 Open - 10.7270/Q2XS5XG8
PubChem CID72949464 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN[C@@H](C)C(=O)N[C@H]1CCc2ccccc2N(Cc2c(OC)ccc3cc(C(=O)O)ccc23)C1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB013924/BDB013924.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB013924/BDB013924.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB013924/BDB013924.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB013924/BDB013924.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB013924/BDB013924.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Baculoviral IAP repeat-containing protein 2
Q13490
E3 ligase component 		BindingDB:BDBM314239 IC50 61 nM High DOI: 10.7270/Q2XS5XG8 1
Baculoviral IAP repeat-containing protein 3
Q13489
E3 ligase component 		BindingDB:BDBM314239 IC50 >54800 nM Low DOI: 10.7270/Q2XS5XG8 1