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BDBM51661

E3L002955
Internal ID: BDB002955
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB002955/BDB002955.sdf
Basic Properties
Compound ID
E3L002955
Internal ID
BDB002955
Molecular formula
C13H12N4O2
Molecular weight
256.265000
Exact mass
256.096026
XLogP
1.4541
TPSA
113.6800
HBA / HBD
6 / 1
Rotatable bonds
0
Heavy atoms / rings
19 / 3
Activity summary
IC50 unknown 100000.00000000 nM
1 activity record(s) imported
InChIKey
LRYUMHXJZJBSIH-UHFFFAOYSA-N
SMILES
N#CC1(C#N)COC23CCCCC2C1(C#N)C(=N)O3
Aliases
BDBM51661 (preferred) 10-iminotetrahydro-8a,4-(epoxymethano)chromene-3,3,4(2H,4aH)-tricarbonitrile (source_name) BDBM51661 (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:BDBM51661 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM51661 Open - 10.7270/Q2HD7T4S
PubChem CID3701443 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready N#CC1(C#N)COC23CCCCC2C1(C#N)C(=N)O3 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002955/BDB002955.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002955/BDB002955.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002955/BDB002955.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002955/BDB002955.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002955/BDB002955.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM51661 IC50 100000 nM Low DOI: 10.7270/Q2HD7T4S 1