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BDBM213406

E3L008769
Internal ID: BDB008769
Activity data available Local docking-ready structure
Dock with P98170 Dock with Q13490
Structure
/e3_file/ligand_db/generated/BDB008769/BDB008769.sdf
Basic Properties
Compound ID
E3L008769
Internal ID
BDB008769
Molecular formula
C28H27N9O
Molecular weight
505.586000
Exact mass
505.233856
XLogP
3.1740
TPSA
115.4400
HBA / HBD
7 / 2
Rotatable bonds
5
Heavy atoms / rings
38 / 5
Activity summary
IC50 unknown 1.00000000 nM
2 activity record(s) imported
InChIKey
WELBXKPSYNELDG-UHFFFAOYSA-N
SMILES
CNC(C)C(=O)Nc1cc(-c2ncnc3c(C)nn(C)c23)cc(C#Cc2ccc(-n3cnc(C)c3)cc2)n1
Aliases
BDBM213406 (preferred) N-[4-(1,3-dimethylpyrazolo[4,5-d]pyrimidin-7-yl)-6-[2-[4-(4-methylimidazol-1-yl)phenyl]ethynyl]-2-pyridinyl]-2-(methylamino)propanamide (source_name) BDBM213406 (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:BDBM213406 medium
; target=E3 ubiquitin-protein ligase XIAP
Q13490 BIRC2;API1;MIHB;RNF48
Baculoviral IAP repeat-containing protein 2		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM213406 medium
; target=Baculoviral IAP repeat-containing protein 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM213406 Open - 10.7270/Q2JM28G4
PubChem CID117903121 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNC(C)C(=O)Nc1cc(-c2ncnc3c(C)nn(C)c23)cc(C#Cc2ccc(-n3cnc(C)c3)cc2)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB008769/BDB008769.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB008769/BDB008769.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB008769/BDB008769.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB008769/BDB008769.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB008769/BDB008769.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Baculoviral IAP repeat-containing protein 2
Q13490
E3 ligase component 		BindingDB:BDBM213406 IC50 1 nM Very high DOI: 10.7270/Q2JM28G4 1
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM213406 IC50 105 nM Moderate DOI: 10.7270/Q2JM28G4 1