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BDBM213396

E3L008759
Internal ID: BDB008759
Activity data available Local docking-ready structure
Dock with P98170 Dock with Q13490
Structure
/e3_file/ligand_db/generated/BDB008759/BDB008759.sdf
Basic Properties
Compound ID
E3L008759
Internal ID
BDB008759
Molecular formula
C23H22N4O2
Molecular weight
386.455000
Exact mass
386.174276
XLogP
3.0984
TPSA
76.1400
HBA / HBD
5 / 2
Rotatable bonds
5
Heavy atoms / rings
29 / 3
Activity summary
IC50 unknown 325.00000000 nM
2 activity record(s) imported
InChIKey
SQIFKCAJUJSUEH-MRXNPFEDSA-N
SMILES
CN[C@H](C)C(=O)Nc1cc(-c2ccc(OC)nc2)cc(C#Cc2ccccc2)n1
Aliases
BDBM213396 (preferred) (2R)-N-[4-(6-methoxy-3-pyridinyl)-6-(2-phenylethynyl)-2-pyridinyl]-2-(methylamino)propanamide (source_name) BDBM213396 (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:BDBM213396 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:BDBM213396 medium
; target=Baculoviral IAP repeat-containing protein 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM213396 Open - 10.7270/Q2JM28G4
PubChem CID124201796 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN[C@H](C)C(=O)Nc1cc(-c2ccc(OC)nc2)cc(C#Cc2ccccc2)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB008759/BDB008759.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB008759/BDB008759.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB008759/BDB008759.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB008759/BDB008759.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB008759/BDB008759.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Baculoviral IAP repeat-containing protein 2
Q13490
E3 ligase component 		BindingDB:BDBM213396 IC50 325 nM Moderate DOI: 10.7270/Q2JM28G4 1
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM213396 IC50 711 nM Moderate DOI: 10.7270/Q2JM28G4 1