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BDBM314193

E3L013881
Internal ID: BDB013881
Activity data available Local docking-ready structure
Dock with Q13490
Structure
/e3_file/ligand_db/generated/BDB013881/BDB013881.sdf
Basic Properties
Compound ID
E3L013881
Internal ID
BDB013881
Molecular formula
C26H28BrN3O3
Molecular weight
510.432000
Exact mass
509.131404
XLogP
4.3124
TPSA
84.6600
HBA / HBD
4 / 2
Rotatable bonds
6
Heavy atoms / rings
33 / 4
Activity summary
IC50 unknown 95.00000000 nM
1 activity record(s) imported
InChIKey
IBJOBNCEBJHXSH-VXKWHMMOSA-N
SMILES
CC[C@H](N)C(=O)N[C@H]1CCc2ccccc2N(Cc2c(OC)ccc3cc(Br)ccc23)C1=O
Aliases
BDBM314193 (preferred) (S)-2-amino-N-[(S)-1-(6-bromo-2-methoxy-naphthalen-1-ylmethyl)-2-oxo-2,3,4,5-tetrahydro-1H-benzo[b]azepin-3-yl]-butyramide (source_name) BDBM314193 (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:BDBM314193 medium
; target=Baculoviral IAP repeat-containing protein 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM314193 Open - 10.7270/Q2XS5XG8
PubChem CID72949812 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC[C@H](N)C(=O)N[C@H]1CCc2ccccc2N(Cc2c(OC)ccc3cc(Br)ccc23)C1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB013881/BDB013881.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB013881/BDB013881.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB013881/BDB013881.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB013881/BDB013881.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB013881/BDB013881.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Baculoviral IAP repeat-containing protein 2
Q13490
E3 ligase component 		BindingDB:BDBM314193 IC50 95 nM High DOI: 10.7270/Q2XS5XG8 1