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BDBM241366

E3L011725
Internal ID: BDB011725
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB011725/BDB011725.sdf
Basic Properties
Compound ID
E3L011725
Internal ID
BDB011725
Molecular formula
C32H34N4O5S
Molecular weight
586.714000
Exact mass
586.224991
XLogP
3.9916
TPSA
108.0500
HBA / HBD
6 / 2
Rotatable bonds
8
Heavy atoms / rings
42 / 5
Activity summary
IC50 unknown 177.00000000 nM
2 activity record(s) imported
InChIKey
BRVFBTWDEKUMFH-DWACAAAGSA-N
SMILES
CN[C@@H](C)C(=O)N[C@H]1CN(S(=O)(=O)c2ccc(OC)cc2)c2ccccc2N(Cc2c(C)ccc3ccccc23)C1=O
Aliases
BDBM241366 (preferred) (2S)-N-[(3S)-1-(4-methoxyphenyl)sulfonyl-5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide (source_name) BDBM241366 (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:BDBM241366 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM241366 Open - 10.7270/Q2W097X3
PubChem CID118076717 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(S(=O)(=O)c2ccc(OC)cc2)c2ccccc2N(Cc2c(C)ccc3ccccc23)C1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB011725/BDB011725.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB011725/BDB011725.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB011725/BDB011725.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB011725/BDB011725.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB011725/BDB011725.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM241366 IC50 177 nM Moderate DOI: 10.7270/Q2W097X3 1
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM241366 IC50 >50000 nM Low DOI: 10.7270/Q2W097X3 1