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BDBM59496

E3L003195
Internal ID: BDB003195
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB003195/BDB003195.sdf
Basic Properties
Compound ID
E3L003195
Internal ID
BDB003195
Molecular formula
C23H16N2O2
Molecular weight
352.393000
Exact mass
352.121178
XLogP
3.4782
TPSA
50.2700
HBA / HBD
3 / 0
Rotatable bonds
1
Heavy atoms / rings
27 / 7
Activity summary
IC50 unknown 100000.00000000 nM
1 activity record(s) imported
InChIKey
LXLCMRRXMDGEIO-UHFFFAOYSA-N
SMILES
O=C1C2C3c4ccccc4C(c4ccccc43)C2C(=O)N1c1ccncc1
Aliases
BDBM59496 (preferred) 13-(pyridin-4-yl)-10,11-dihydro-9H-9,10-[3,4]epipyrroloanthracene-12,14(13H,15H)-dione (source_name) BDBM59496 (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:BDBM59496 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM59496 Open - 10.7270/Q2HD7T4S
PubChem CID2857537 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1C2C3c4ccccc4C(c4ccccc43)C2C(=O)N1c1ccncc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003195/BDB003195.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003195/BDB003195.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003195/BDB003195.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003195/BDB003195.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003195/BDB003195.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM59496 IC50 100000 nM Low DOI: 10.7270/Q2HD7T4S 1