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BDBM242809

E3L011865
Internal ID: BDB011865
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB011865/BDB011865.sdf
Basic Properties
Compound ID
E3L011865
Internal ID
BDB011865
Molecular formula
C30H32N6O3
Molecular weight
524.625000
Exact mass
524.253589
XLogP
3.3648
TPSA
118.4300
HBA / HBD
6 / 2
Rotatable bonds
6
Heavy atoms / rings
39 / 5
Activity summary
IC50 unknown 28.00000000 nM
2 activity record(s) imported
InChIKey
HCCKZIHUNIJRNQ-RAALOAAWSA-N
SMILES
CN[C@@H](C)C(=O)N[C@@H]1C(=O)N(Cc2c(C3CC3)cnc3ccccc23)c2ccc(C#N)cc2N(C(C)=O)[C@H]1C
Aliases
BDBM242809 (preferred) (2S)-N-[(3S,4S)-5-acetyl-7-cyano-1-[(3-cyclopropylquinolin-4-yl)methyl]-4-methyl-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide (source_name) BDBM242809 (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:BDBM242809 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM242809 Open - 10.7270/Q2736PT4
PubChem CID73425873 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(C3CC3)cnc3ccccc23)c2ccc(C#N)cc2N(C(C)=O)[C@H]1C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB011865/BDB011865.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB011865/BDB011865.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB011865/BDB011865.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB011865/BDB011865.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB011865/BDB011865.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM242809 IC50 10760 nM Low DOI: 10.7270/Q2736PT4 1
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM242809 IC50 28 nM High DOI: 10.7270/Q2736PT4 1