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BDBM50071845

E3L045338
Internal ID: BDB045338
Activity data available Local docking-ready structure
Dock with Q13490
Structure
/e3_file/ligand_db/generated/BDB045338/BDB045338.sdf
Basic Properties
Compound ID
E3L045338
Internal ID
BDB045338
Molecular formula
C56H77N9O7
Molecular weight
988.288000
Exact mass
987.594596
XLogP
4.3044
TPSA
210.1800
HBA / HBD
9 / 7
Rotatable bonds
14
Heavy atoms / rings
72 / 7
Activity summary
IC50 unknown 4.50000000 nM
1 activity record(s) imported
InChIKey
UROIIFBMEHPIGR-JSNDJGPMSA-N
SMILES
CN[C@@H](C)C(=O)N[C@H](C(=O)N1Cc2cc(C(=O)N[C@H]3C[C@@H](C(=O)N[C@@H]4CCCc5ccccc54)N(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C3)ccc2C[C@H]1C(=O)N[C@@H]1CCCc2ccccc21)C(C)(C)C
Aliases
BDBM50071845 (preferred) BDBM50071845 (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:BDBM50071845 medium
; target=Baculoviral IAP repeat-containing protein 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50071845 Open - 10.1021/jm501482t PMID: 25584393
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN[C@@H](C)C(=O)N[C@H](C(=O)N1Cc2cc(C(=O)N[C@H]3C[C@@H](C(=O)N[C@@H]4CCCc5ccccc54)N(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C3)ccc2C[C@H]1C(=O)N[C@@H]1CCCc2ccccc21)C(C)(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045338/BDB045338.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045338/BDB045338.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045338/BDB045338.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045338/BDB045338.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045338/BDB045338.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Baculoviral IAP repeat-containing protein 2
Q13490
E3 ligase component 		BindingDB:BDBM50071845 IC50 4.5 nM Very high DOI: 10.1021/jm501482t
PMID: 25584393 		1