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BDBM240899

E3L011714
Internal ID: BDB011714
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB011714/BDB011714.sdf
Basic Properties
Compound ID
E3L011714
Internal ID
BDB011714
Molecular formula
C64H60Br2N8O9
Molecular weight
1245.039000
Exact mass
1242.285000
XLogP
9.9001
TPSA
191.1900
HBA / HBD
11 / 4
Rotatable bonds
16
Heavy atoms / rings
83 / 10
Activity summary
IC50 unknown 1.20000000 nM
2 activity record(s) imported
InChIKey
XGUNLKVECPOSEU-YSFKWEKFSA-N
SMILES
CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)c2ccc(Oc3ccc(C(=O)N4C[C@H](NC(=O)[C@@H](C)NC)C(=O)N(Cc5c(OC)ccc6cc(Br)ccc56)c5ccccc54)cc3)cc2)c2ccccc2N(Cc2c(OC)ccc3cc(Br)ccc23)C1=O
Aliases
BDBM240899 (preferred) BDBM240899 (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:BDBM240899 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM240899 Open - 10.7270/Q2R78D4N
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Reference CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)c2ccc(Oc3ccc(C(=O)N4C[C@H](NC(=O)[C@@H](C)NC)C(=O)N(Cc5c(OC)ccc6cc(Br)ccc56)c5ccccc54)cc3)cc2)c2ccccc2N(Cc2c(OC)ccc3cc(Br)ccc23)C1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB011714/BDB011714.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB011714/BDB011714.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB011714/BDB011714.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB011714/BDB011714.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB011714/BDB011714.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM240899 IC50 >5480 nM Low DOI: 10.7270/Q2R78D4N 1
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM240899 IC50 1.2 nM Very high DOI: 10.7270/Q2R78D4N 1