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BDBM243115

E3L011953
Internal ID: BDB011953
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB011953/BDB011953.sdf
Basic Properties
Compound ID
E3L011953
Internal ID
BDB011953
Molecular formula
C32H37BrN4O5
Molecular weight
637.575000
Exact mass
636.194732
XLogP
4.4001
TPSA
100.2100
HBA / HBD
6 / 2
Rotatable bonds
8
Heavy atoms / rings
42 / 5
Activity summary
IC50 unknown 19.00000000 nM
2 activity record(s) imported
InChIKey
DZPAEBGAFMUCAU-FNZWTVRRSA-N
SMILES
CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)CC2CCOCC2)c2ccccc2N(Cc2c(OC)ccc3c(Br)cccc23)C1=O
Aliases
BDBM243115 (preferred) BDBM243115 (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:BDBM243115 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM243115 Open - 10.7270/Q2W097X3
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)CC2CCOCC2)c2ccccc2N(Cc2c(OC)ccc3c(Br)cccc23)C1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB011953/BDB011953.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB011953/BDB011953.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB011953/BDB011953.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB011953/BDB011953.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB011953/BDB011953.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM243115 IC50 19 nM High DOI: 10.7270/Q2W097X3 1
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM243115 IC50 54420 nM Low DOI: 10.7270/Q2W097X3 1