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BDBM783246

E3L042243
Internal ID: BDB042243
Activity data available Local docking-ready structure
Dock with Q13490
Structure
/e3_file/ligand_db/generated/BDB042243/BDB042243.sdf
Basic Properties
Compound ID
E3L042243
Internal ID
BDB042243
Molecular formula
C71H86F2N10O9
Molecular weight
1261.526000
Exact mass
1260.654731
XLogP
5.8866
TPSA
197.3500
HBA / HBD
15 / 4
Rotatable bonds
20
Heavy atoms / rings
92 / 12
Activity summary
IC50 unknown 32.00000000 nM
1 activity record(s) imported
InChIKey
AQRBBZHLTUPXSW-QJWHFQBBSA-N
SMILES
C[C@@H]1CN(CC(=O)N2CC(C)(C)c3[nH]c(=O)c(Cc4ccc(F)cc4)cc32)[C@@H](CN2CCO[C@H](COc3ccc(C(=O)c4ccc(OC[C@@H]5CN(C[C@H]6CN[C@H](C)CN6CC(=O)N6CC(C)(C)c7[nH]c(=O)c(Cc8ccc(F)cc8)cc76)CCO5)cc4)cc3)C2)CN1
Aliases
BDBM783246 (preferred) BDBM783246 (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:BDBM783246 medium
; target=Baculoviral IAP repeat-containing protein 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM783246 Open - 10.7270/Q2XK8MC8
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Reference C[C@@H]1CN(CC(=O)N2CC(C)(C)c3[nH]c(=O)c(Cc4ccc(F)cc4)cc32)[C@@H](CN2CCO[C@H](COc3ccc(C(=O)c4ccc(OC[C@@H]5CN(C[C@H]6CN[C@H](C)CN6CC(=O)N6CC(C)(C)c7[nH]c(=O)c(Cc8ccc(F)cc8)cc76)CCO5)cc4)cc3)C2)CN1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB042243/BDB042243.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB042243/BDB042243.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB042243/BDB042243.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB042243/BDB042243.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB042243/BDB042243.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Baculoviral IAP repeat-containing protein 2
Q13490
E3 ligase component 		BindingDB:BDBM783246 IC50 32 nM High DOI: 10.7270/Q2XK8MC8 1