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BDBM242789

E3L011845
Internal ID: BDB011845
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB011845/BDB011845.sdf
Basic Properties
Compound ID
E3L011845
Internal ID
BDB011845
Molecular formula
C32H37BrN4O5
Molecular weight
637.575000
Exact mass
636.194732
XLogP
4.3985
TPSA
100.2100
HBA / HBD
6 / 2
Rotatable bonds
7
Heavy atoms / rings
42 / 5
Activity summary
IC50 unknown 5.00000000 nM
2 activity record(s) imported
InChIKey
PHYPBWWREZJXHY-SGHJWQDXSA-N
SMILES
CN[C@@H](C)C(=O)N[C@@H]1C(=O)N(Cc2c(OC)ccc3cc(Br)ccc23)c2ccccc2N(C(=O)C2CCOCC2)[C@H]1C
Aliases
BDBM242789 (preferred) (2S)-N-[(3S,4S)-1-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-4-methyl-5-(oxane-4-carbonyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide (source_name) BDBM242789 (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:BDBM242789 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM242789 Open - 10.7270/Q2736PT4
PubChem CID90082484 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)C2CCOCC2)[C@H]1C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB011845/BDB011845.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB011845/BDB011845.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB011845/BDB011845.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB011845/BDB011845.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB011845/BDB011845.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM242789 IC50 10620 nM Low DOI: 10.7270/Q2736PT4 1
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM242789 IC50 5 nM Very high DOI: 10.7270/Q2736PT4 1