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BDBM240879

E3L011694
Internal ID: BDB011694
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB011694/BDB011694.sdf
Basic Properties
Compound ID
E3L011694
Internal ID
BDB011694
Molecular formula
C58H56Br2N8O8
Molecular weight
1152.942000
Exact mass
1150.258785
XLogP
8.1078
TPSA
181.9600
HBA / HBD
10 / 4
Rotatable bonds
14
Heavy atoms / rings
76 / 9
Activity summary
IC50 unknown 0.28900000 nM
2 activity record(s) imported
InChIKey
PBGWEJJBQUBSJN-MLLHAFNLSA-N
SMILES
CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)c2ccc(C(=O)N3C[C@H](NC(=O)[C@H](C)NC)C(=O)N(Cc4c(OC)ccc5cc(Br)ccc45)c4ccccc43)cc2)c2ccccc2N(Cc2c(OC)ccc3cc(Br)ccc23)C1=O
Aliases
BDBM240879 (preferred) BDBM240879 (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:BDBM240879 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM240879 Open - 10.7270/Q2R78D4N
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]1CN(C(=O)c2ccc(C(=O)N3C[C@H](NC(=O)[C@H](C)NC)C(=O)N(Cc4c(OC)ccc5cc(Br)ccc45)c4ccccc43)cc2)c2ccccc2N(Cc2c(OC)ccc3cc(Br)ccc23)C1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB011694/BDB011694.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB011694/BDB011694.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB011694/BDB011694.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB011694/BDB011694.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB011694/BDB011694.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM240879 IC50 1906 nM Low DOI: 10.7270/Q2R78D4N 1
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM240879 IC50 0.289 nM Very high DOI: 10.7270/Q2R78D4N 1