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BDBM44355

E3L002399
Internal ID: BDB002399
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB002399/BDB002399.sdf
Basic Properties
Compound ID
E3L002399
Internal ID
BDB002399
Molecular formula
C20H32N6O4
Molecular weight
420.514000
Exact mass
420.248504
XLogP
-0.3713
TPSA
154.4500
HBA / HBD
6 / 6
Rotatable bonds
12
Heavy atoms / rings
30 / 1
Activity summary
IC50 unknown 13500.00000000 nM
2 activity record(s) imported
InChIKey
CFJWEIGSIJDXMY-QRTARXTBSA-N
SMILES
CN[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)NNc1ccccc1)C(C)C
Aliases
BDBM44355 (preferred) formic acid;(4S)-4-[[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]amino]-5-oxo-5-(2-phenylhydrazinyl)pentanamide (source_name) BDBM44355 (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:BDBM44355 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM44355 Open - 10.7270/Q2FN14KV; 10.7270/Q29W0CWK
PubChem CID44229041 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](C(=O)N[C@@H](CCC(N)=O)C(=O)NNc1ccccc1)C(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002399/BDB002399.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002399/BDB002399.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002399/BDB002399.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002399/BDB002399.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002399/BDB002399.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM44355 IC50 13500 nM Low DOI: 10.7270/Q2FN14KV 1
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM44355 IC50 182000 nM Low DOI: 10.7270/Q29W0CWK 1