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BDBM243149

E3L011985
Internal ID: BDB011985
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB011985/BDB011985.sdf
Basic Properties
Compound ID
E3L011985
Internal ID
BDB011985
Molecular formula
C32H38N4O5
Molecular weight
558.679000
Exact mass
558.284220
XLogP
3.8541
TPSA
108.0500
HBA / HBD
6 / 2
Rotatable bonds
10
Heavy atoms / rings
41 / 4
Activity summary
IC50 unknown 308.00000000 nM
2 activity record(s) imported
InChIKey
XQQUXXXVYVMKQR-NVQXNPDNSA-N
SMILES
CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)CCCCC(=O)OC)c2ccccc2N(Cc2c(C)ccc3ccccc23)C1=O
Aliases
BDBM243149 (preferred) methyl 6-[(3S)-3-[[(2S)-2-(methylamino)propanoyl]amino]-5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-1-yl]-6-oxohexanoate (source_name) BDBM243149 (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:BDBM243149 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM243149 Open - 10.7270/Q2W097X3
PubChem CID118086577 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]1CN(C(=O)CCCCC(=O)OC)c2ccccc2N(Cc2c(C)ccc3ccccc23)C1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB011985/BDB011985.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB011985/BDB011985.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB011985/BDB011985.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB011985/BDB011985.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB011985/BDB011985.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM243149 IC50 >54800 nM Low DOI: 10.7270/Q2W097X3 1
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM243149 IC50 308 nM Moderate DOI: 10.7270/Q2W097X3 1