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BDBM243122

E3L011959
Internal ID: BDB011959
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB011959/BDB011959.sdf
Basic Properties
Compound ID
E3L011959
Internal ID
BDB011959
Molecular formula
C33H31N7O3
Molecular weight
573.657000
Exact mass
573.248838
XLogP
3.6652
TPSA
131.3200
HBA / HBD
7 / 2
Rotatable bonds
7
Heavy atoms / rings
43 / 6
Activity summary
IC50 unknown 17.00000000 nM
2 activity record(s) imported
InChIKey
LKTPSSFKOOCJLH-MMTVBGGISA-N
SMILES
CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)c2ccncc2)c2cc(C#N)ccc2N(Cc2c(C3CC3)cnc3ccccc23)C1=O
Aliases
BDBM243122 (preferred) (S)-N-((S)-7-cyano-1-((3-cyclopropylquinolin-4-yl)methyl)-5-isonicotinoyl-2-oxo-2,3,4,5-tetrahydro-1H-benzo[bl[1,4]diazepin-3-yl)-2-(methylamino)propanamide (source_name) BDBM243122 (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:BDBM243122 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM243122 Open - 10.7270/Q2W097X3
PubChem CID118076601 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)c2ccncc2)c2cc(C#N)ccc2N(Cc2c(C3CC3)cnc3ccccc23)C1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB011959/BDB011959.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB011959/BDB011959.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB011959/BDB011959.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB011959/BDB011959.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB011959/BDB011959.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM243122 IC50 16280 nM Low DOI: 10.7270/Q2W097X3 1
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM243122 IC50 17 nM High DOI: 10.7270/Q2W097X3 1