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BDBM205403

E3L008278
Internal ID: BDB008278
Activity data available Local docking-ready structure
Dock with P98170 Dock with Q13489
Structure
/e3_file/ligand_db/generated/BDB008278/BDB008278.sdf
Basic Properties
Compound ID
E3L008278
Internal ID
BDB008278
Molecular formula
C26H28N6O2
Molecular weight
456.550000
Exact mass
456.227374
XLogP
3.7407
TPSA
100.4200
HBA / HBD
5 / 3
Rotatable bonds
7
Heavy atoms / rings
34 / 4
Activity summary
IC50 unknown 164.00000000 nM
2 activity record(s) imported
InChIKey
WYOZIYTYBAQHRF-UHFFFAOYSA-N
SMILES
CNC(C)C(=O)Nc1cc(-c2cccc3nc(C)c(C)n23)cc(NC(=O)Cc2ccccc2)n1
Aliases
BDBM205403 (preferred) N-[4-(2,3-dimethylimidazo[1,2-a]pyridin-5-yl)-6-[(2-phenylacetyl)amino]-2-pyridinyl]-2-(methylamino)propanamide (source_name) BDBM205403 (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:BDBM205403 medium
; target=E3 ubiquitin-protein ligase XIAP
Q13489 BIRC3;API2;MIHC;RNF49
Baculoviral IAP repeat-containing protein 3		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM205403 medium
; target=Baculoviral IAP repeat-containing protein 3
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM205403 Open - 10.7270/Q24748P2
PubChem CID117902639 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNC(C)C(=O)Nc1cc(-c2cccc3nc(C)c(C)n23)cc(NC(=O)Cc2ccccc2)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB008278/BDB008278.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB008278/BDB008278.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB008278/BDB008278.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB008278/BDB008278.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB008278/BDB008278.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Baculoviral IAP repeat-containing protein 3
Q13489
E3 ligase component 		BindingDB:BDBM205403 IC50 5346 nM Low DOI: 10.7270/Q24748P2 1
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM205403 IC50 164 nM Moderate DOI: 10.7270/Q24748P2 1