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BDBM50495452

E3L057754
Internal ID: BDB057754
Activity data available Local docking-ready structure
Dock with Q13490
Structure
/e3_file/ligand_db/generated/BDB057754/BDB057754.sdf
Basic Properties
Compound ID
E3L057754
Internal ID
BDB057754
Molecular formula
C60H80N10O8
Molecular weight
1069.362000
Exact mass
1068.616060
XLogP
1.8612
TPSA
239.2800
HBA / HBD
10 / 8
Rotatable bonds
18
Heavy atoms / rings
78 / 8
Activity summary
EC50 unknown 5.00000000 nM
1 activity record(s) imported
InChIKey
VWUMJOWDACLDES-PBUQQEINSA-N
SMILES
CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)NC1(C(=O)NCC#CC#CCNC(=O)C2(NC(=O)[C@@H]3CCCN3C(=O)[C@@H](NC(=O)[C@H](C)NC)C3CCCCC3)Cc3ccccc3C2)Cc2ccccc2C1)C1CCCCC1
Aliases
BDBM50495452 (preferred) BDBM50495452 (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:BDBM50495452 medium
; target=Baculoviral IAP repeat-containing protein 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50495452 Open - 10.1021/jm401075x PMID: 24320998
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)N1CCC[C@H]1C(=O)NC1(C(=O)NCC#CC#CCNC(=O)C2(NC(=O)[C@@H]3CCCN3C(=O)[C@@H](NC(=O)[C@H](C)NC)C3CCCCC3)Cc3ccccc3C2)Cc2ccccc2C1)C1CCCCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB057754/BDB057754.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB057754/BDB057754.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB057754/BDB057754.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB057754/BDB057754.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB057754/BDB057754.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Baculoviral IAP repeat-containing protein 2
Q13490
E3 ligase component 		BindingDB:BDBM50495452 EC50 5 nM Very high DOI: 10.1021/jm401075x
PMID: 24320998 		1