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BDBM242629

E3L011786
Internal ID: BDB011786
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB011786/BDB011786.sdf
Basic Properties
Compound ID
E3L011786
Internal ID
BDB011786
Molecular formula
C31H29BrN4O4
Molecular weight
601.501000
Exact mass
600.137218
XLogP
5.0445
TPSA
104.9700
HBA / HBD
5 / 2
Rotatable bonds
7
Heavy atoms / rings
40 / 5
Activity summary
IC50 unknown 30.00000000 nM
2 activity record(s) imported
InChIKey
FDGYZDRJWNTPHP-ZZDYIDRTSA-N
SMILES
CC[C@H](N)C(=O)NC1C(=O)N(Cc2c(OC)ccc3c(Br)cccc23)c2ccccc2N(c2ccccc2)C1=O
Aliases
BDBM242629 (preferred) (2S)-2-amino-N-(1-((5-bromo-2-methoxynaphthalen-1-yl)methyl)-2,4-dioxo-5-phenyl-2,3,4,5-tetrahydro-1H-benzo[b][1,4]diazepin-3-yl)butanamide (source_name) BDBM242629 (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:BDBM242629 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM242629 Open - 10.7270/Q2W097X3
PubChem CID118076741 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC[C@H](N)C(=O)NC1C(=O)N(Cc2c(OC)ccc3c(Br)cccc23)c2ccccc2N(c2ccccc2)C1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB011786/BDB011786.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB011786/BDB011786.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB011786/BDB011786.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB011786/BDB011786.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB011786/BDB011786.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM242629 IC50 >54800 nM Low DOI: 10.7270/Q2W097X3 1
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM242629 IC50 30 nM High DOI: 10.7270/Q2W097X3 1