< Back to small molecule database

BDBM238898

E3L011575
Internal ID: BDB011575
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB011575/BDB011575.sdf
Basic Properties
Compound ID
E3L011575
Internal ID
BDB011575
Molecular formula
C32H33N5O3
Molecular weight
535.648000
Exact mass
535.258340
XLogP
3.7584
TPSA
94.6400
HBA / HBD
5 / 2
Rotatable bonds
7
Heavy atoms / rings
40 / 5
Activity summary
IC50 unknown 23.00000000 nM
2 activity record(s) imported
InChIKey
HYOHNXGIXPHQAC-CUNXSJBXSA-N
SMILES
CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)Cc2cccnc2)c2ccccc2N(Cc2c(C)ccc3ccccc23)C1=O
Aliases
BDBM238898 (preferred) (2S)-2-(methylamino)-N-[(3S)-5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-1-(2-pyridin-3-ylacetyl)-2,3-dihydro-1,5-benzodiazepin-3-yl]propanamide (source_name) BDBM238898 (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:BDBM238898 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM238898 Open - 10.7270/Q2W097X3
PubChem CID118076630 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)Cc2cccnc2)c2ccccc2N(Cc2c(C)ccc3ccccc23)C1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB011575/BDB011575.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB011575/BDB011575.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB011575/BDB011575.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB011575/BDB011575.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB011575/BDB011575.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM238898 IC50 23 nM High DOI: 10.7270/Q2W097X3 1
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM238898 IC50 13570 nM Low DOI: 10.7270/Q2W097X3 1