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BDBM243077

E3L011930
Internal ID: BDB011930
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB011930/BDB011930.sdf
Basic Properties
Compound ID
E3L011930
Internal ID
BDB011930
Molecular formula
C33H29F2N5O4
Molecular weight
597.622000
Exact mass
597.218761
XLogP
4.5992
TPSA
114.7700
HBA / HBD
6 / 2
Rotatable bonds
8
Heavy atoms / rings
44 / 5
Activity summary
IC50 unknown 49.00000000 nM
2 activity record(s) imported
InChIKey
MYOBQHKFHNAVIK-FNZWTVRRSA-N
SMILES
CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)c2ccc(C#N)cc2)c2ccccc2N(Cc2c(OC(F)F)ccc3ccccc23)C1=O
Aliases
BDBM243077 (preferred) (S)-N-((S)-5-(4-Cyanobenzoyl)-1-((2-(difluoromethoxy)naphthalen-1-yl)methyl)-2-oxo-2,3,4,5-tetrahydro-1H-benzo[b][1,4]diazepin-3-yl)-2-(methylamino)propanamide (source_name) BDBM243077 (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:BDBM243077 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM243077 Open - 10.7270/Q2W097X3
PubChem CID118076803 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(=O)c2ccc(C#N)cc2)c2ccccc2N(Cc2c(OC(F)F)ccc3ccccc23)C1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB011930/BDB011930.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB011930/BDB011930.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB011930/BDB011930.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB011930/BDB011930.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB011930/BDB011930.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM243077 IC50 49 nM High DOI: 10.7270/Q2W097X3 1
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM243077 IC50 >54800 nM Low DOI: 10.7270/Q2W097X3 1