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BDBM783228

E3L042225
Internal ID: BDB042225
Activity data available Local docking-ready structure
Dock with Q13490
Structure
/e3_file/ligand_db/generated/BDB042225/BDB042225.sdf
Basic Properties
Compound ID
E3L042225
Internal ID
BDB042225
Molecular formula
C65H87F2N11O5S2
Molecular weight
1204.613000
Exact mass
1203.630113
XLogP
6.7046
TPSA
157.8700
HBA / HBD
14 / 2
Rotatable bonds
17
Heavy atoms / rings
85 / 11
Activity summary
IC50 unknown 32.00000000 nM
1 activity record(s) imported
InChIKey
VAYFBBCLUXQYSL-GJCIXXLASA-N
SMILES
C[C@@H]1CN(CCN2CC(C)(C)c3ncc(Cc4ccc(F)cc4)cc32)[C@@H](CN2CCC(S(=O)(=O)c3cccc(S(=O)(=O)N4CCN(C[C@H]5CN[C@H](C)CN5CC(=O)N5CC(C)(C)c6ncc(Cc7ccc(F)cc7)cc65)[C@H](C)C4)c3)C[C@H]2C)CN1
Aliases
BDBM783228 (preferred) BDBM783228 (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:BDBM783228 medium
; target=Baculoviral IAP repeat-containing protein 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM783228 Open - 10.7270/Q2XK8MC8
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Reference C[C@@H]1CN(CCN2CC(C)(C)c3ncc(Cc4ccc(F)cc4)cc32)[C@@H](CN2CCC(S(=O)(=O)c3cccc(S(=O)(=O)N4CCN(C[C@H]5CN[C@H](C)CN5CC(=O)N5CC(C)(C)c6ncc(Cc7ccc(F)cc7)cc65)[C@H](C)C4)c3)C[C@H]2C)CN1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB042225/BDB042225.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB042225/BDB042225.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB042225/BDB042225.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB042225/BDB042225.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB042225/BDB042225.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Baculoviral IAP repeat-containing protein 2
Q13490
E3 ligase component 		BindingDB:BDBM783228 IC50 32 nM High DOI: 10.7270/Q2XK8MC8 1