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BDBM213405

E3L008768
Internal ID: BDB008768
Activity data available Local docking-ready structure
Dock with P98170 Dock with Q13490
Structure
/e3_file/ligand_db/generated/BDB008768/BDB008768.sdf
Basic Properties
Compound ID
E3L008768
Internal ID
BDB008768
Molecular formula
C24H21F2N7O
Molecular weight
461.476000
Exact mass
461.177565
XLogP
2.9581
TPSA
97.6200
HBA / HBD
6 / 2
Rotatable bonds
4
Heavy atoms / rings
34 / 4
Activity summary
IC50 unknown 1.00000000 nM
2 activity record(s) imported
InChIKey
ANPZZTBOYZYRBL-UHFFFAOYSA-N
SMILES
CNC(C)C(=O)Nc1cc(-c2ncnc3c(C)nn(C)c23)cc(C#Cc2cc(F)cc(F)c2)n1
Aliases
BDBM213405 (preferred) N-[6-[2-(3,5-difluorophenyl)ethynyl]-4-(1,3-dimethylpyrazolo[4,5-d]pyrimidin-7-yl)-2-pyridinyl]-2-(methylamino)propanamide (source_name) BDBM213405 (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:BDBM213405 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:BDBM213405 medium
; target=Baculoviral IAP repeat-containing protein 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM213405 Open - 10.7270/Q2JM28G4
PubChem CID117902968 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#Cc2cc(F)cc(F)c2)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB008768/BDB008768.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB008768/BDB008768.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB008768/BDB008768.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB008768/BDB008768.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB008768/BDB008768.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Baculoviral IAP repeat-containing protein 2
Q13490
E3 ligase component 		BindingDB:BDBM213405 IC50 1 nM Very high DOI: 10.7270/Q2JM28G4 1
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM213405 IC50 55 nM High DOI: 10.7270/Q2JM28G4 1