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BDBM50001130

E3L043101
Internal ID: BDB043101
Activity data available Local docking-ready structure
Dock with P98170 Dock with Q13490
Structure
/e3_file/ligand_db/generated/BDB043101/BDB043101.sdf
Basic Properties
Compound ID
E3L043101
Internal ID
BDB043101
Molecular formula
C25H34N6O3S
Molecular weight
498.653000
Exact mass
498.241310
XLogP
2.4445
TPSA
108.3600
HBA / HBD
6 / 3
Rotatable bonds
6
Heavy atoms / rings
35 / 4
Activity summary
IC50 unknown 50.00000000 nM
2 activity record(s) imported
InChIKey
RBLGKKZTMVKMNE-CPCSJTIGSA-N
SMILES
CN[C@@H](C)C(=O)N[C@H]1CCC[C@H]2SC(C)(C)C(C(=O)Nc3cc(C)nn3-c3ccccc3)N2C1=O
Aliases
BDBM50001130 (preferred) BDBM50001130 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P98170 XIAP;API3;BIRC4;IAP3
E3 ubiquitin-protein ligase XIAP		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50001130 medium
; target=E3 ubiquitin-protein ligase XIAP
Q13490 BIRC2;API1;MIHB;RNF48
Baculoviral IAP repeat-containing protein 2		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50001130 medium
; target=Baculoviral IAP repeat-containing protein 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50001130 Open - 10.1016/j.bmcl.2014.02.016 PMID: 24631189
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]1CCC[C@H]2SC(C)(C)C(C(=O)Nc3cc(C)nn3-c3ccccc3)N2C1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB043101/BDB043101.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB043101/BDB043101.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB043101/BDB043101.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB043101/BDB043101.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB043101/BDB043101.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Baculoviral IAP repeat-containing protein 2
Q13490
E3 ligase component 		BindingDB:BDBM50001130 IC50 50 nM High DOI: 10.1016/j.bmcl.2014.02.016
PMID: 24631189 		1
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM50001130 IC50 770 nM Moderate DOI: 10.1016/j.bmcl.2014.02.016
PMID: 24631189 		1