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BDBM241212

E3L011723
Internal ID: BDB011723
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB011723/BDB011723.sdf
Basic Properties
Compound ID
E3L011723
Internal ID
BDB011723
Molecular formula
C31H32N4O4S
Molecular weight
556.688000
Exact mass
556.214427
XLogP
3.9830
TPSA
98.8200
HBA / HBD
5 / 2
Rotatable bonds
7
Heavy atoms / rings
40 / 5
Activity summary
IC50 unknown 133.00000000 nM
2 activity record(s) imported
InChIKey
OFVYHQRRFQEYLE-CUNXSJBXSA-N
SMILES
CN[C@@H](C)C(=O)N[C@H]1CN(S(=O)(=O)c2ccccc2)c2ccccc2N(Cc2c(C)ccc3ccccc23)C1=O
Aliases
BDBM241212 (preferred) (2S)-N-[(3S)-1-(benzenesulfonyl)-5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide (source_name) BDBM241212 (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:BDBM241212 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM241212 Open - 10.7270/Q2W097X3
PubChem CID118076892 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)c2ccccc2)c2ccccc2N(Cc2c(C)ccc3ccccc23)C1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB011723/BDB011723.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB011723/BDB011723.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB011723/BDB011723.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB011723/BDB011723.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB011723/BDB011723.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM241212 IC50 133 nM Moderate DOI: 10.7270/Q2W097X3 1
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM241212 IC50 31600 nM Low DOI: 10.7270/Q2W097X3 1