< Back to small molecule database

BDBM242408

E3L011742
Internal ID: BDB011742
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB011742/BDB011742.sdf
Basic Properties
Compound ID
E3L011742
Internal ID
BDB011742
Molecular formula
C35H40N4O4
Molecular weight
580.729000
Exact mass
580.304956
XLogP
4.7766
TPSA
104.9700
HBA / HBD
5 / 2
Rotatable bonds
7
Heavy atoms / rings
43 / 8
Activity summary
IC50 unknown 295.00000000 nM
2 activity record(s) imported
InChIKey
FLYPMMIOPVMWBS-LWMOJHMESA-N
SMILES
COc1ccc2ccccc2c1CN1C(=O)C(NC(=O)[C@H](C)N)C(=O)N(CC23CC4CC(CC(C4)C2)C3)c2ccccc21
Aliases
BDBM242408 (preferred) (2S)-N-[5-(1-adamantylmethyl)-1-[(2-methoxynaphthalen-1-yl)methyl]-2,4-dioxo-1,5-benzodiazepin-3-yl]-2-aminopropanamide (source_name) BDBM242408 (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:BDBM242408 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM242408 Open - 10.7270/Q2W097X3
PubChem CID122531539 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc2ccccc2c1CN1C(=O)C(NC(=O)[C@H](C)N)C(=O)N(CC23CC4CC(CC(C4)C2)C3)c2ccccc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB011742/BDB011742.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB011742/BDB011742.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB011742/BDB011742.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB011742/BDB011742.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB011742/BDB011742.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM242408 IC50 295 nM Moderate DOI: 10.7270/Q2W097X3 1
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM242408 IC50 >54800 nM Low DOI: 10.7270/Q2W097X3 1