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BDBM783219

E3L042216
Internal ID: BDB042216
Activity data available Local docking-ready structure
Dock with Q13490
Structure
/e3_file/ligand_db/generated/BDB042216/BDB042216.sdf
Basic Properties
Compound ID
E3L042216
Internal ID
BDB042216
Molecular formula
C66H88F2N12O4
Molecular weight
1151.506000
Exact mass
1150.701956
XLogP
5.5086
TPSA
149.8400
HBA / HBD
12 / 4
Rotatable bonds
16
Heavy atoms / rings
84 / 11
Activity summary
IC50 unknown 32.00000000 nM
1 activity record(s) imported
InChIKey
NGCHNVYUXFBWPL-BGSKFUAFSA-N
SMILES
CC1CN(CC(=O)N2CC(C)(C)c3[nH]c(=O)c(Cc4ccc(F)cc4)cc32)[C@@H](CN2CCN(Cc3ccc(CN4CCN(C[C@H]5CN[C@H](C)CN5CC(=O)N5CC(C)(C)c6[nH]c(=O)c(Cc7ccc(F)cc7)cc65)[C@H](C)C4)cc3)C[C@H]2C)CN1
Aliases
BDBM783219 (preferred) BDBM783219 (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:BDBM783219 medium
; target=Baculoviral IAP repeat-containing protein 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM783219 Open - 10.7270/Q2XK8MC8
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC1CN(CC(=O)N2CC(C)(C)c3[nH]c(=O)c(Cc4ccc(F)cc4)cc32)[C@@H](CN2CCN(Cc3ccc(CN4CCN(C[C@H]5CN[C@H](C)CN5CC(=O)N5CC(C)(C)c6[nH]c(=O)c(Cc7ccc(F)cc7)cc65)[C@H](C)C4)cc3)C[C@H]2C)CN1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB042216/BDB042216.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB042216/BDB042216.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB042216/BDB042216.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB042216/BDB042216.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB042216/BDB042216.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Baculoviral IAP repeat-containing protein 2
Q13490
E3 ligase component 		BindingDB:BDBM783219 IC50 32 nM High DOI: 10.7270/Q2XK8MC8 1