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BDBM59340

E3L003039
Internal ID: BDB003039
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB003039/BDB003039.sdf
Basic Properties
Compound ID
E3L003039
Internal ID
BDB003039
Molecular formula
C28H29N5O3
Molecular weight
483.572000
Exact mass
483.227040
XLogP
3.6877
TPSA
94.9700
HBA / HBD
5 / 1
Rotatable bonds
6
Heavy atoms / rings
36 / 5
Activity summary
IC50 unknown 100000.00000000 nM
1 activity record(s) imported
InChIKey
DSTWXPFBBCAQMC-UHFFFAOYSA-N
SMILES
CC1(C(=O)N(c2ccccc2)C(C(=O)NC2CCCC2)c2ccccn2)CC(=O)N=C2C=CC=CN21
Aliases
BDBM59340 (preferred) N-[2-(cyclopentylamino)-2-oxo-1-pyridin-2-ylethyl]-4-methyl-2-oxo-N-phenyl-3H-pyrido[1,2-a]pyrimidine-4-carboxamide (source_name) BDBM59340 (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:BDBM59340 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM59340 Open - 10.7270/Q2HD7T4S
PubChem CID654930 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC1(C(=O)N(c2ccccc2)C(C(=O)NC2CCCC2)c2ccccn2)CC(=O)N=C2C=CC=CN21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003039/BDB003039.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003039/BDB003039.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003039/BDB003039.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003039/BDB003039.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003039/BDB003039.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM59340 IC50 100000 nM Low DOI: 10.7270/Q2HD7T4S 1