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BDBM783271

E3L042268
Internal ID: BDB042268
Activity data available Local docking-ready structure
Dock with Q13490
Structure
/e3_file/ligand_db/generated/BDB042268/BDB042268.sdf
Basic Properties
Compound ID
E3L042268
Internal ID
BDB042268
Molecular formula
C65H84F2N10O8
Molecular weight
1171.445000
Exact mass
1170.644166
XLogP
4.9640
TPSA
180.2800
HBA / HBD
14 / 4
Rotatable bonds
18
Heavy atoms / rings
85 / 11
Activity summary
IC50 unknown 5.35000000 nM
1 activity record(s) imported
InChIKey
DEZDBOCYFFLXDD-ROWAATGXSA-N
SMILES
Cc1c(OC[C@@H]2CN(C[C@H]3CN[C@H](C)CN3CC(=O)N3CC(C)(C)c4[nH]c(=O)c(Cc5ccc(F)cc5)cc43)CCO2)cccc1OC[C@@H]1CN(C[C@H]2CN[C@H](C)CN2CC(=O)N2CC(C)(C)c3[nH]c(=O)c(Cc4ccc(F)cc4)cc32)CCO1
Aliases
BDBM783271 (preferred) BDBM783271 (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:BDBM783271 medium
; target=Baculoviral IAP repeat-containing protein 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM783271 Open - 10.7270/Q2XK8MC8
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1c(OC[C@@H]2CN(C[C@H]3CN[C@H](C)CN3CC(=O)N3CC(C)(C)c4[nH]c(=O)c(Cc5ccc(F)cc5)cc43)CCO2)cccc1OC[C@@H]1CN(C[C@H]2CN[C@H](C)CN2CC(=O)N2CC(C)(C)c3[nH]c(=O)c(Cc4ccc(F)cc4)cc32)CCO1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB042268/BDB042268.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB042268/BDB042268.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB042268/BDB042268.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB042268/BDB042268.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB042268/BDB042268.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Baculoviral IAP repeat-containing protein 2
Q13490
E3 ligase component 		BindingDB:BDBM783271 IC50 5.35 nM Very high DOI: 10.7270/Q2XK8MC8 1