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BDBM50436879

E3L056127
Internal ID: BDB056127
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB056127/BDB056127.sdf
Basic Properties
Compound ID
E3L056127
Internal ID
BDB056127
Molecular formula
C21H28N4O4
Molecular weight
400.479000
Exact mass
400.211055
XLogP
0.7434
TPSA
133.5500
HBA / HBD
5 / 5
Rotatable bonds
8
Heavy atoms / rings
29 / 2
Activity summary
Ki unknown 2430.00000000 nM
2 activity record(s) imported
InChIKey
ODQVNQDIPJQJSW-OWQGQXMQSA-N
SMILES
CC(C)[C@H](NC(=O)[C@@H](N)CO)C(=O)N[C@@H](C)C(=O)Nc1cccc2ccccc12
Aliases
BDBM50436879 (preferred) (2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-methyl-N-[(2S)-1-(naphthalen-1-ylamino)-1-oxopropan-2-yl]butanamide (source_name) BDBM50436879 (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:BDBM50436879 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50436879 Open - 10.1016/j.bmcl.2013.04.096 PMID: 23743278
PubChem CID49789910 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)[C@H](NC(=O)[C@@H](N)CO)C(=O)N[C@@H](C)C(=O)Nc1cccc2ccccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB056127/BDB056127.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB056127/BDB056127.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB056127/BDB056127.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB056127/BDB056127.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB056127/BDB056127.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM50436879 Ki >39000 nM Low DOI: 10.1016/j.bmcl.2013.04.096
PMID: 23743278 		1
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM50436879 Ki 2430 nM Low DOI: 10.1016/j.bmcl.2013.04.096
PMID: 23743278 		1