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BDBM242820

E3L011876
Internal ID: BDB011876
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB011876/BDB011876.sdf
Basic Properties
Compound ID
E3L011876
Internal ID
BDB011876
Molecular formula
C28H33N5O6S
Molecular weight
567.668000
Exact mass
567.215155
XLogP
1.6490
TPSA
138.0100
HBA / HBD
8 / 2
Rotatable bonds
8
Heavy atoms / rings
40 / 4
Activity summary
IC50 unknown 13.00000000 nM
2 activity record(s) imported
InChIKey
QFSVMEQHAMMPOE-XWXLMPLOSA-N
SMILES
CN[C@@H](C)C(=O)N[C@@H]1C(=O)N(Cc2c(OC)cnc3ccccc23)c2ccccc2N(C(=O)CS(C)(=O)=O)[C@H]1C
Aliases
BDBM242820 (preferred) (2S)-N-[(3S,4S)-1-[(3-methoxyquinolin-4-yl)methyl]-4-methyl-5-(2-methylsulfonylacetyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide (source_name) BDBM242820 (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:BDBM242820 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM242820 Open - 10.7270/Q2736PT4
PubChem CID73426103 Open -
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]1C(=O)N(Cc2c(OC)cnc3ccccc23)c2ccccc2N(C(=O)CS(C)(=O)=O)[C@H]1C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB011876/BDB011876.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB011876/BDB011876.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB011876/BDB011876.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB011876/BDB011876.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB011876/BDB011876.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM242820 IC50 13 nM High DOI: 10.7270/Q2736PT4 1
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM242820 IC50 31590 nM Low DOI: 10.7270/Q2736PT4 1