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BDBM50495455

E3L057757
Internal ID: BDB057757
Activity data available Local docking-ready structure
Dock with Q13490
Structure
/e3_file/ligand_db/generated/BDB057757/BDB057757.sdf
Basic Properties
Compound ID
E3L057757
Internal ID
BDB057757
Molecular formula
C56H78N8O8
Molecular weight
991.288000
Exact mass
990.594261
XLogP
3.6306
TPSA
199.5400
HBA / HBD
10 / 6
Rotatable bonds
16
Heavy atoms / rings
72 / 6
Activity summary
EC50 unknown 4.00000000 nM
1 activity record(s) imported
InChIKey
UFQXTNWHNXJMSQ-IYMUHQDJSA-N
SMILES
CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H]1c2ccccc2CC[C@@H]1OCC#CC#CCO[C@H]1CCc2ccccc2[C@H]1NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C(C)(C)C
Aliases
BDBM50495455 (preferred) BDBM50495455 (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:BDBM50495455 medium
; target=Baculoviral IAP repeat-containing protein 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50495455 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]1c2ccccc2CC[C@@H]1OCC#CC#CCO[C@H]1CCc2ccccc2[C@H]1NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C(C)(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB057757/BDB057757.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB057757/BDB057757.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB057757/BDB057757.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB057757/BDB057757.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB057757/BDB057757.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Baculoviral IAP repeat-containing protein 2
Q13490
E3 ligase component 		BindingDB:BDBM50495455 EC50 4 nM Very high DOI: 10.1021/jm401075x
PMID: 24320998 		1