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BDBM44342

E3L002386
Internal ID: BDB002386
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB002386/BDB002386.sdf
Basic Properties
Compound ID
E3L002386
Internal ID
BDB002386
Molecular formula
C21H28N6O4
Molecular weight
428.493000
Exact mass
428.217203
XLogP
0.0362
TPSA
155.3100
HBA / HBD
6 / 5
Rotatable bonds
10
Heavy atoms / rings
31 / 2
Activity summary
IC50 unknown 24100.00000000 nM
1 activity record(s) imported
InChIKey
MFMBIWKTFUBJCW-DCGLDWPTSA-N
SMILES
CN[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C)C(=O)Nc1cccc2ncccc12
Aliases
BDBM44342 (preferred) formic acid;(2S)-N-[(1S)-2-keto-1-methyl-2-(5-quinolylamino)ethyl]-2-[[(2S)-2-(methylamino)propanoyl]amino]glutaramide (source_name) BDBM44342 (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:BDBM44342 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM44342 Open - 10.7270/Q2FN14KV
PubChem CID44182280 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](CCC(N)=O)C(=O)N[C@@H](C)C(=O)Nc1cccc2ncccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002386/BDB002386.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002386/BDB002386.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002386/BDB002386.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002386/BDB002386.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002386/BDB002386.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM44342 IC50 24100 nM Low DOI: 10.7270/Q2FN14KV 1