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BDBM242581

E3L011745
Internal ID: BDB011745
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB011745/BDB011745.sdf
Basic Properties
Compound ID
E3L011745
Internal ID
BDB011745
Molecular formula
C37H44N4O4
Molecular weight
608.783000
Exact mass
608.336256
XLogP
5.4274
TPSA
90.9800
HBA / HBD
5 / 2
Rotatable bonds
9
Heavy atoms / rings
45 / 8
Activity summary
IC50 unknown 324.00000000 nM
2 activity record(s) imported
InChIKey
VFSUZEYGCPPYKQ-QAZDTREQSA-N
SMILES
CC[C@H](NC)C(=O)NC1C(=O)N(Cc2c(OC)ccc3ccccc23)c2ccccc2N(CC23CC4CC(CC(C4)C2)C3)C1=O
Aliases
BDBM242581 (preferred) (2S)-N-[5-(1-adamantylmethyl)-1-[(2-methoxynaphthalen-1-yl)methyl]-2,4-dioxo-1,5-benzodiazepin-3-yl]-2-(methylamino)butanamide (source_name) BDBM242581 (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:BDBM242581 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM242581 Open - 10.7270/Q2W097X3
PubChem CID122531436 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC[C@H](NC)C(=O)NC1C(=O)N(Cc2c(OC)ccc3ccccc23)c2ccccc2N(CC23CC4CC(CC(C4)C2)C3)C1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB011745/BDB011745.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB011745/BDB011745.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB011745/BDB011745.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB011745/BDB011745.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB011745/BDB011745.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM242581 IC50 324 nM Moderate DOI: 10.7270/Q2W097X3 1
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM242581 IC50 >54800 nM Low DOI: 10.7270/Q2W097X3 1