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BDBM241189

E3L011721
Internal ID: BDB011721
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB011721/BDB011721.sdf
Basic Properties
Compound ID
E3L011721
Internal ID
BDB011721
Molecular formula
C31H31N5O6S
Molecular weight
601.685000
Exact mass
601.199505
XLogP
3.8912
TPSA
141.9600
HBA / HBD
7 / 2
Rotatable bonds
8
Heavy atoms / rings
43 / 5
Activity summary
IC50 unknown 182.00000000 nM
2 activity record(s) imported
InChIKey
UKJCAVJNBGIXQF-IDISGSTGSA-N
SMILES
CN[C@@H](C)C(=O)N[C@H]1CN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)c2ccccc2N(Cc2c(C)ccc3ccccc23)C1=O
Aliases
BDBM241189 (preferred) (2S)-2-(methylamino)-N-[(3S)-5-[(2-methylnaphthalen-1-yl)methyl]-1-(4-nitrophenyl)sulfonyl-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]propanamide (source_name) BDBM241189 (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:BDBM241189 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM241189 Open - 10.7270/Q2W097X3
PubChem CID118076823 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([N+](=O)[O-])cc2)c2ccccc2N(Cc2c(C)ccc3ccccc23)C1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB011721/BDB011721.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB011721/BDB011721.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB011721/BDB011721.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB011721/BDB011721.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB011721/BDB011721.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM241189 IC50 182 nM Moderate DOI: 10.7270/Q2W097X3 1
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM241189 IC50 28970 nM Low DOI: 10.7270/Q2W097X3 1