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BDBM13151

E3L000152
Internal ID: BDB000152
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB000152/BDB000152.sdf
Basic Properties
Compound ID
E3L000152
Internal ID
BDB000152
Molecular formula
C26H34N4O3
Molecular weight
450.583000
Exact mass
450.263091
XLogP
2.3712
TPSA
104.5300
HBA / HBD
4 / 3
Rotatable bonds
8
Heavy atoms / rings
33 / 3
Activity summary
Ki unknown 28.00000000 nM
3 activity record(s) imported
InChIKey
WKJJKOCFFPMSNU-NYVOZVTQSA-N
SMILES
CC(C)[C@H](NC(=O)[C@H](C)N)C(=O)N1CCC[C@H]1C(=O)NC(c1ccccc1)c1ccccc1
Aliases
BDBM13151 (preferred) (2S)-1-[(2S)-2-[(2S)-2-aminopropanamido]-3-methylbutanoyl]-N-(diphenylmethyl)pyrrolidine-2-carboxamide (source_name) BDBM13151 (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:BDBM13151 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM13151 Open - 10.1016/j.bmcl.2004.11.008; 10.1016/j.bmcl.2011.05.049 PMID: 15664859; 21680182
PubChem CID11317764 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](C)N)C(=O)N1CCC[C@H]1C(=O)NC(c1ccccc1)c1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB000152/BDB000152.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB000152/BDB000152.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB000152/BDB000152.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB000152/BDB000152.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB000152/BDB000152.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM13151 Ki 1360 nM Low DOI: 10.1016/j.bmcl.2011.05.049
PMID: 21680182 		1
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM13151 Ki 250 nM Moderate DOI: 10.1016/j.bmcl.2011.05.049
PMID: 21680182 		1
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM13151 Ki 28 nM High DOI: 10.1016/j.bmcl.2004.11.008
PMID: 15664859 		1