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BDBM50535123

E3L059751
Internal ID: BDB059751
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB059751/BDB059751.sdf
Basic Properties
Compound ID
E3L059751
Internal ID
BDB059751
Molecular formula
C42H51N7O6
Molecular weight
749.913000
Exact mass
749.390082
XLogP
3.5008
TPSA
181.3300
HBA / HBD
8 / 6
Rotatable bonds
16
Heavy atoms / rings
55 / 5
Activity summary
IC50 unknown 1090.00000000 nM
1 activity record(s) imported
InChIKey
NFZCUKCYVLOVIA-SZCHVDSXSA-N
SMILES
C=CCc1cccc(/C=N/NC(=O)[C@@H](NC(=O)[C@@H]2CC[C@@H]3CC[C@H](CCNC(=O)c4ccccc4)[C@H](NC(=O)[C@H](CC)NC)C(=O)N32)c2ccccc2)c1O
Aliases
BDBM50535123 (preferred) BDBM50535123 (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:BDBM50535123 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50535123 Open - 10.1016/j.bmcl.2016.08.065 PMID: 27578248
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C=CCc1cccc(/C=N/NC(=O)[C@@H](NC(=O)[C@@H]2CC[C@@H]3CC[C@H](CCNC(=O)c4ccccc4)[C@H](NC(=O)[C@H](CC)NC)C(=O)N32)c2ccccc2)c1O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB059751/BDB059751.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB059751/BDB059751.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB059751/BDB059751.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB059751/BDB059751.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB059751/BDB059751.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM50535123 IC50 1090 nM Low DOI: 10.1016/j.bmcl.2016.08.065
PMID: 27578248 		1