< Back to small molecule database

BDBM242796

E3L011852
Internal ID: BDB011852
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB011852/BDB011852.sdf
Basic Properties
Compound ID
E3L011852
Internal ID
BDB011852
Molecular formula
C29H33BrN4O5
Molecular weight
597.510000
Exact mass
596.163432
XLogP
3.6183
TPSA
100.2100
HBA / HBD
6 / 2
Rotatable bonds
8
Heavy atoms / rings
39 / 4
Activity summary
IC50 unknown 11.00000000 nM
2 activity record(s) imported
InChIKey
QLDBYDAHXTVYCQ-VFUKXHBFSA-N
SMILES
CN[C@@H](C)C(=O)N[C@@H]1C(=O)N(Cc2c(OC)ccc3cc(Br)ccc23)c2ccccc2N(C(=O)COC)[C@H]1C
Aliases
BDBM242796 (preferred) (2S)-N-[(3S,4S)-1-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-5-(2-methoxyacetyl)-4-methyl-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide (source_name) BDBM242796 (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:BDBM242796 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM242796 Open - 10.7270/Q2736PT4
PubChem CID90089029 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]1C(=O)N(Cc2c(OC)ccc3cc(Br)ccc23)c2ccccc2N(C(=O)COC)[C@H]1C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB011852/BDB011852.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB011852/BDB011852.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB011852/BDB011852.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB011852/BDB011852.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB011852/BDB011852.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM242796 IC50 11 nM High DOI: 10.7270/Q2736PT4 1
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM242796 IC50 50260 nM Low DOI: 10.7270/Q2736PT4 1