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BDBM44358

E3L002402
Internal ID: BDB002402
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB002402/BDB002402.sdf
Basic Properties
Compound ID
E3L002402
Internal ID
BDB002402
Molecular formula
C18H29N5O3
Molecular weight
363.462000
Exact mass
363.227040
XLogP
0.5125
TPSA
125.3500
HBA / HBD
5 / 5
Rotatable bonds
9
Heavy atoms / rings
26 / 1
Activity summary
IC50 unknown 4000.00000000 nM
1 activity record(s) imported
InChIKey
GFMQOQJFOGAUSV-QEJZJMRPSA-N
SMILES
CC[C@H](N)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)NNc1ccccc1)C(C)C
Aliases
BDBM44358 (preferred) (2S)-2-[[(2S)-2-azanylbutanoyl]amino]-3-methyl-N-[(2S)-1-oxidanylidene-1-(2-phenylhydrazinyl)propan-2-yl]butanamide;methanoic acid (source_name) BDBM44358 (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:BDBM44358 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM44358 Open - 10.7270/Q2FN14KV
PubChem CID44229047 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC[C@H](N)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)NNc1ccccc1)C(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002402/BDB002402.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002402/BDB002402.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002402/BDB002402.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002402/BDB002402.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002402/BDB002402.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM44358 IC50 4000 nM Low DOI: 10.7270/Q2FN14KV 1