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BDBM242797

E3L011853
Internal ID: BDB011853
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB011853/BDB011853.sdf
Basic Properties
Compound ID
E3L011853
Internal ID
BDB011853
Molecular formula
C29H33N5O3
Molecular weight
499.615000
Exact mass
499.258340
XLogP
3.4931
TPSA
94.6400
HBA / HBD
5 / 2
Rotatable bonds
6
Heavy atoms / rings
37 / 5
Activity summary
IC50 unknown 30.00000000 nM
2 activity record(s) imported
InChIKey
YNDJSCYVSRFGDS-VFUKXHBFSA-N
SMILES
CN[C@@H](C)C(=O)N[C@@H]1C(=O)N(Cc2c(C3CC3)cnc3ccccc23)c2ccccc2N(C(C)=O)[C@H]1C
Aliases
BDBM242797 (preferred) (S)-N-((2S,3S)-1-Acetyl-5-((3-cyclopropylquinolin-4-yl)methyl)-2-methyl-4-oxo-2,3,4,5-tetrahydro-1H-benzo[b][1,4]diazepin-3-yl)-2-(methylamino)propanamide (source_name) BDBM242797 (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:BDBM242797 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM242797 Open - 10.7270/Q2736PT4
PubChem CID73425655 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)c2ccccc2N(C(C)=O)[C@H]1C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB011853/BDB011853.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB011853/BDB011853.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB011853/BDB011853.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB011853/BDB011853.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB011853/BDB011853.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM242797 IC50 18090 nM Low DOI: 10.7270/Q2736PT4 1
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM242797 IC50 30 nM High DOI: 10.7270/Q2736PT4 1