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BDBM205397

E3L008272
Internal ID: BDB008272
Activity data available Local docking-ready structure
Dock with P98170 Dock with Q13489
Structure
/e3_file/ligand_db/generated/BDB008272/BDB008272.sdf
Basic Properties
Compound ID
E3L008272
Internal ID
BDB008272
Molecular formula
C24H23N7O2
Molecular weight
441.495000
Exact mass
441.191323
XLogP
3.1939
TPSA
121.7900
HBA / HBD
7 / 3
Rotatable bonds
6
Heavy atoms / rings
33 / 4
Activity summary
IC50 unknown 2156.00000000 nM
2 activity record(s) imported
InChIKey
HIXKOIASPWPFDI-UHFFFAOYSA-N
SMILES
CNC(C)C(=O)Nc1cc(-c2c(C)ccc3ncccc23)cc(NC(=O)c2cccnn2)n1
Aliases
BDBM205397 (preferred) N-[6-[2-(methylamino)propanoylamino]-4-(6-methylquinolin-5-yl)-2-pyridinyl]pyridazine-3-carboxamide (source_name) BDBM205397 (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:BDBM205397 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:BDBM205397 medium
; target=Baculoviral IAP repeat-containing protein 3
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM205397 Open - 10.7270/Q24748P2
PubChem CID117902825 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNC(C)C(=O)Nc1cc(-c2c(C)ccc3ncccc23)cc(NC(=O)c2cccnn2)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB008272/BDB008272.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB008272/BDB008272.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB008272/BDB008272.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB008272/BDB008272.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB008272/BDB008272.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Baculoviral IAP repeat-containing protein 3
Q13489
E3 ligase component 		BindingDB:BDBM205397 IC50 2603 nM Low DOI: 10.7270/Q24748P2 1
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM205397 IC50 2156 nM Low DOI: 10.7270/Q24748P2 1