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BDBM237621

E3L011503
Internal ID: BDB011503
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB011503/BDB011503.sdf
Basic Properties
Compound ID
E3L011503
Internal ID
BDB011503
Molecular formula
C29H34N4O6
Molecular weight
534.613000
Exact mass
534.247835
XLogP
1.9310
TPSA
120.4400
HBA / HBD
7 / 3
Rotatable bonds
9
Heavy atoms / rings
39 / 4
Activity summary
IC50 unknown 2168.00000000 nM
2 activity record(s) imported
InChIKey
MFDWMOLYSMLKHS-MBSDFSHPSA-N
SMILES
CN[C@@H](C)C(=O)N[C@H]1COc2ccccc2N(Cc2c(OC)ccc3cc(C(=O)N(C)CCO)ccc23)C1=O
Aliases
BDBM237621 (preferred) N-(2-hydroxyethyl)-6-methoxy-N-methyl-5-[[(3S)-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]methyl]naphthalene-2-carboxamide (source_name) BDBM237621 (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:BDBM237621 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM237621 Open - 10.7270/Q2X92968
PubChem CID118586168 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]1COc2ccccc2N(Cc2c(OC)ccc3cc(C(=O)N(C)CCO)ccc23)C1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB011503/BDB011503.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB011503/BDB011503.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB011503/BDB011503.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB011503/BDB011503.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB011503/BDB011503.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM237621 IC50 >54800 nM Low DOI: 10.7270/Q2X92968 1
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM237621 IC50 2168 nM Low DOI: 10.7270/Q2X92968 1