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BDBM50495467

E3L057769
Internal ID: BDB057769
Activity data available Local docking-ready structure
Dock with Q13490
Structure
/e3_file/ligand_db/generated/BDB057769/BDB057769.sdf
Basic Properties
Compound ID
E3L057769
Internal ID
BDB057769
Molecular formula
C60H84N10O10
Molecular weight
1105.392000
Exact mass
1104.637189
XLogP
0.1668
TPSA
246.4800
HBA / HBD
14 / 8
Rotatable bonds
22
Heavy atoms / rings
80 / 8
Activity summary
EC50 > 370.00000000 nM
1 activity record(s) imported
InChIKey
XFASPMNOOFKJRC-HFYWRKIQSA-N
SMILES
CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H]1c2ccccc2C[C@H]1OCC#CC#CCO[C@@H]1Cc2ccccc2[C@@H]1NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](C)NC)C1CCN(CCO)CC1)C1CCN(CCO)CC1
Aliases
BDBM50495467 (preferred) BDBM50495467 (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:BDBM50495467 medium
; target=Baculoviral IAP repeat-containing protein 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50495467 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)N[C@H]1c2ccccc2C[C@H]1OCC#CC#CCO[C@@H]1Cc2ccccc2[C@@H]1NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](C)NC)C1CCN(CCO)CC1)C1CCN(CCO)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB057769/BDB057769.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB057769/BDB057769.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB057769/BDB057769.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB057769/BDB057769.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB057769/BDB057769.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Baculoviral IAP repeat-containing protein 2
Q13490
E3 ligase component 		BindingDB:BDBM50495467 EC50 >370 nM Uncertain DOI: 10.1021/jm401075x
PMID: 24320998 		1