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BDBM205416

E3L008290
Internal ID: BDB008290
Activity data available Local docking-ready structure
Dock with P98170 Dock with Q13489
Structure
/e3_file/ligand_db/generated/BDB008290/BDB008290.sdf
Basic Properties
Compound ID
E3L008290
Internal ID
BDB008290
Molecular formula
C23H23ClFN9O2
Molecular weight
511.949000
Exact mass
511.164727
XLogP
3.0283
TPSA
139.6100
HBA / HBD
8 / 3
Rotatable bonds
6
Heavy atoms / rings
36 / 4
Activity summary
IC50 unknown 1.00000000 nM
2 activity record(s) imported
InChIKey
NSFLHGPXAPXKSS-UHFFFAOYSA-N
SMILES
CNC(C)C(=O)Nc1cc(-c2nc(C)nc3c(C)nn(C)c23)cc(NC(=O)c2ncc(Cl)cc2F)n1
Aliases
BDBM205416 (preferred) 5-chloro-3-fluoro-N-[6-[2-(methylamino)propanoylamino]-4-(1,3,5-trimethylpyrazolo[4,5-d]pyrimidin-7-yl)-2-pyridinyl]pyridine-2-carboxamide (source_name) BDBM205416 (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:BDBM205416 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:BDBM205416 medium
; target=Baculoviral IAP repeat-containing protein 3
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM205416 Open - 10.7270/Q24748P2
PubChem CID117902613 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNC(C)C(=O)Nc1cc(-c2nc(C)nc3c(C)nn(C)c23)cc(NC(=O)c2ncc(Cl)cc2F)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB008290/BDB008290.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB008290/BDB008290.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB008290/BDB008290.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB008290/BDB008290.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB008290/BDB008290.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Baculoviral IAP repeat-containing protein 3
Q13489
E3 ligase component 		BindingDB:BDBM205416 IC50 1 nM Very high DOI: 10.7270/Q24748P2 1
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM205416 IC50 50 nM High DOI: 10.7270/Q24748P2 1