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BDBM237605

E3L011487
Internal ID: BDB011487
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB011487/BDB011487.sdf
Basic Properties
Compound ID
E3L011487
Internal ID
BDB011487
Molecular formula
C30H29N5O3S
Molecular weight
539.661000
Exact mass
539.199111
XLogP
4.2187
TPSA
103.4300
HBA / HBD
6 / 3
Rotatable bonds
7
Heavy atoms / rings
39 / 5
Activity summary
IC50 > 54800.00000000 nM
1 activity record(s) imported
InChIKey
XQBKGHAWAUFXBN-DFBJGRDBSA-N
SMILES
CN[C@@H](C)C(=O)N[C@H]1CSc2c(NC(=O)c3ccncc3)cccc2N(Cc2cccc3ccccc23)C1=O
Aliases
BDBM237605 (preferred) N-[(3R)-3-[[(2S)-2-(methylamino)propanoyl]amino]-5-(naphthalen-1-ylmethyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-9-yl]pyridine-4-carboxamide (source_name) BDBM237605 (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:BDBM237605 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM237605 Open - 10.7270/Q2X92968
PubChem CID90060638 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]1CSc2c(NC(=O)c3ccncc3)cccc2N(Cc2cccc3ccccc23)C1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB011487/BDB011487.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB011487/BDB011487.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB011487/BDB011487.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB011487/BDB011487.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB011487/BDB011487.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM237605 IC50 >54800 nM Low DOI: 10.7270/Q2X92968 1