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BDBM243124

E3L011960
Internal ID: BDB011960
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB011960/BDB011960.sdf
Basic Properties
Compound ID
E3L011960
Internal ID
BDB011960
Molecular formula
C29H28N6O4
Molecular weight
524.581000
Exact mass
524.217203
XLogP
2.5842
TPSA
138.5600
HBA / HBD
7 / 2
Rotatable bonds
6
Heavy atoms / rings
39 / 4
Activity summary
IC50 unknown 24.00000000 nM
2 activity record(s) imported
InChIKey
JRTOXIMJENDGBX-XDHUDOTRSA-N
SMILES
CN[C@@H](C)C(=O)N[C@H]1CN(C(C)=O)c2cc(C#N)ccc2N(Cc2c(OC)ccc3c(C#N)cccc23)C1=O
Aliases
BDBM243124 (preferred) (S)-N-((S)-5-acetyl-7-cyano-1-((5-cyano-2-methoxynaphthalen-1-yl)methyl)-2-oxo-2,3,4,5-tetrahydro-1H-benzo[b][1,4]diazepin-3-yl)-2-(methylamino)propanamide (source_name) BDBM243124 (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:BDBM243124 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM243124 Open - 10.7270/Q2W097X3
PubChem CID118076890 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(C)=O)c2cc(C#N)ccc2N(Cc2c(OC)ccc3c(C#N)cccc23)C1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB011960/BDB011960.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB011960/BDB011960.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB011960/BDB011960.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB011960/BDB011960.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB011960/BDB011960.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM243124 IC50 24 nM High DOI: 10.7270/Q2W097X3 1
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM243124 IC50 32390 nM Low DOI: 10.7270/Q2W097X3 1