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BDBM241648

E3L011729
Internal ID: BDB011729
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB011729/BDB011729.sdf
Basic Properties
Compound ID
E3L011729
Internal ID
BDB011729
Molecular formula
C27H30N4O3
Molecular weight
458.562000
Exact mass
458.231791
XLogP
3.1406
TPSA
81.7500
HBA / HBD
4 / 2
Rotatable bonds
5
Heavy atoms / rings
34 / 4
Activity summary
IC50 unknown 244.00000000 nM
2 activity record(s) imported
InChIKey
XGHINJSUQKBCFU-MBSDFSHPSA-N
SMILES
CN[C@@H](C)C(=O)N[C@H]1CN(C(C)=O)c2ccccc2N(Cc2c(C)ccc3ccccc23)C1=O
Aliases
BDBM241648 (preferred) (S)芒鈧€漀芒鈧€漑(S)-5-acetyl-1-(2-methyl-naphthalen-1-ylmethyl)-2-oxo-2,3,4,5-tetrahydro-1H-benzo[b][1,4]diazepin-3-yl]-2-methylamino-propionamide hydrochloride (source_name) BDBM241648 (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:BDBM241648 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM241648 Open - 10.7270/Q2W097X3
PubChem CID118086412 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(C)=O)c2ccccc2N(Cc2c(C)ccc3ccccc23)C1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB011729/BDB011729.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB011729/BDB011729.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB011729/BDB011729.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB011729/BDB011729.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB011729/BDB011729.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM241648 IC50 >54800 nM Low DOI: 10.7270/Q2W097X3 1
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM241648 IC50 244 nM Moderate DOI: 10.7270/Q2W097X3 1