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BDBM44300

E3L002344
Internal ID: BDB002344
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB002344/BDB002344.sdf
Basic Properties
Compound ID
E3L002344
Internal ID
BDB002344
Molecular formula
C18H27N5O3
Molecular weight
361.446000
Exact mass
361.211390
XLogP
0.2349
TPSA
102.5700
HBA / HBD
5 / 4
Rotatable bonds
7
Heavy atoms / rings
26 / 2
Activity summary
IC50 unknown 97700.00000000 nM
2 activity record(s) imported
InChIKey
MQVBELLYQQEDIQ-ZFWWWQNUSA-N
SMILES
CN[C@@H](C)C(=O)N[C@H]1CCCCN(CC(=O)NNc2ccccc2)C1=O
Aliases
BDBM44300 (preferred) methanoic acid;(2S)-2-(methylamino)-N-[(3S)-2-oxidanylidene-1-[2-oxidanylidene-2-(2-phenylhydrazinyl)ethyl]azepan-3-yl]propanamide (source_name) BDBM44300 (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:BDBM44300 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM44300 Open - 10.7270/Q2FN14KV; 10.7270/Q29W0CWK
PubChem CID44182174 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]1CCCCN(CC(=O)NNc2ccccc2)C1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002344/BDB002344.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002344/BDB002344.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002344/BDB002344.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002344/BDB002344.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002344/BDB002344.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM44300 IC50 97700 nM Low DOI: 10.7270/Q29W0CWK 1
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM44300 IC50 114000 nM Low DOI: 10.7270/Q2FN14KV 1