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BDBM240901

E3L011716
Internal ID: BDB011716
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB011716/BDB011716.sdf
Basic Properties
Compound ID
E3L011716
Internal ID
BDB011716
Molecular formula
C59H58Br2N8O8
Molecular weight
1166.969000
Exact mass
1164.274435
XLogP
8.4162
TPSA
181.9600
HBA / HBD
10 / 4
Rotatable bonds
14
Heavy atoms / rings
77 / 9
Activity summary
IC50 unknown 1.37500000 nM
2 activity record(s) imported
InChIKey
PJTRCKWNFSSWCE-CLBURSBNSA-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)c(C)c2)c2ccccc2N(Cc2c(OC)ccc3cc(Br)ccc23)C1=O
Aliases
BDBM240901 (preferred) BDBM240901 (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:BDBM240901 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM240901 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)c(C)c2)c2ccccc2N(Cc2c(OC)ccc3cc(Br)ccc23)C1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB011716/BDB011716.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB011716/BDB011716.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB011716/BDB011716.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB011716/BDB011716.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB011716/BDB011716.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM240901 IC50 1.375 nM Very high DOI: 10.7270/Q2R78D4N 1
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM240901 IC50 >5480 nM Low DOI: 10.7270/Q2R78D4N 1