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BDBM44301

E3L002345
Internal ID: BDB002345
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB002345/BDB002345.sdf
Basic Properties
Compound ID
E3L002345
Internal ID
BDB002345
Molecular formula
C21H36N8O3
Molecular weight
448.572000
Exact mass
448.291037
XLogP
-0.5832
TPSA
175.7600
HBA / HBD
6 / 7
Rotatable bonds
13
Heavy atoms / rings
32 / 1
Activity summary
IC50 unknown 7100.00000000 nM
2 activity record(s) imported
InChIKey
HMZHIEJPQDFARH-XIRDDKMYSA-N
SMILES
CN[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)NNc1ccccc1)C(C)C
Aliases
BDBM44301 (preferred) (2S)-N-[(1S)-1-(anilinocarbamoyl)-4-guanidino-butyl]-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butyramide;formic acid (source_name) BDBM44301 (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:BDBM44301 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM44301 Open - 10.7270/Q2FN14KV; 10.7270/Q29W0CWK
PubChem CID44182176 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](CCCN=C(N)N)C(=O)NNc1ccccc1)C(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002345/BDB002345.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002345/BDB002345.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002345/BDB002345.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002345/BDB002345.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002345/BDB002345.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM44301 IC50 54200 nM Low DOI: 10.7270/Q29W0CWK 1
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM44301 IC50 7100 nM Low DOI: 10.7270/Q2FN14KV 1