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BDBM783296

E3L042293
Internal ID: BDB042293
Activity data available Local docking-ready structure
Dock with Q13490
Structure
/e3_file/ligand_db/generated/BDB042293/BDB042293.sdf
Basic Properties
Compound ID
E3L042293
Internal ID
BDB042293
Molecular formula
C72H96F2N12O6
Molecular weight
1263.634000
Exact mass
1262.754385
XLogP
6.8446
TPSA
183.9800
HBA / HBD
12 / 4
Rotatable bonds
20
Heavy atoms / rings
92 / 11
Activity summary
IC50 unknown 5.35000000 nM
1 activity record(s) imported
InChIKey
TUFAERDDNNQAIX-SHCJQINQSA-N
SMILES
C[C@@H]1CN(CC(=O)N2CC(C)(C)c3[nH]c(=O)c(Cc4ccc(F)cc4)cc32)[C@@H](CN2CCC(CCN(C)C(=O)c3ccc(C(=O)N(C)CCC4CCN(C[C@H]5CN[C@H](C)CN5CC(=O)N5CC(C)(C)c6[nH]c(=O)c(Cc7ccc(F)cc7)cc65)CC4)cc3)CC2)CN1
Aliases
BDBM783296 (preferred) BDBM783296 (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:BDBM783296 medium
; target=Baculoviral IAP repeat-containing protein 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM783296 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](CN2CCC(CCN(C)C(=O)c3ccc(C(=O)N(C)CCC4CCN(C[C@H]5CN[C@H](C)CN5CC(=O)N5CC(C)(C)c6[nH]c(=O)c(Cc7ccc(F)cc7)cc65)CC4)cc3)CC2)CN1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB042293/BDB042293.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB042293/BDB042293.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB042293/BDB042293.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB042293/BDB042293.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB042293/BDB042293.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Baculoviral IAP repeat-containing protein 2
Q13490
E3 ligase component 		BindingDB:BDBM783296 IC50 5.35 nM Very high DOI: 10.7270/Q2XK8MC8 1