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BDBM213400

E3L008763
Internal ID: BDB008763
Activity data available Local docking-ready structure
Dock with P98170 Dock with Q13490
Structure
/e3_file/ligand_db/generated/BDB008763/BDB008763.sdf
Basic Properties
Compound ID
E3L008763
Internal ID
BDB008763
Molecular formula
C26H22N6O
Molecular weight
434.503000
Exact mass
434.185509
XLogP
3.5468
TPSA
92.6900
HBA / HBD
6 / 2
Rotatable bonds
5
Heavy atoms / rings
33 / 4
Activity summary
IC50 unknown 103.00000000 nM
2 activity record(s) imported
InChIKey
GZIWFKGJVGGFDO-UHFFFAOYSA-N
SMILES
CNC(C)C(=O)Nc1cc(-c2ccncc2)c(-c2cncnc2)c(C#Cc2ccccc2)n1
Aliases
BDBM213400 (preferred) 2-(methylamino)-N-[6-(2-phenylethynyl)-4-(pyridin-4-yl)-5-(pyrimidin-5-yl)pyridin-2-yl]propanamide (source_name) BDBM213400 (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:BDBM213400 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:BDBM213400 medium
; target=Baculoviral IAP repeat-containing protein 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM213400 Open - 10.7270/Q2JM28G4
PubChem CID117903526 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNC(C)C(=O)Nc1cc(-c2ccncc2)c(-c2cncnc2)c(C#Cc2ccccc2)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB008763/BDB008763.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB008763/BDB008763.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB008763/BDB008763.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB008763/BDB008763.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB008763/BDB008763.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Baculoviral IAP repeat-containing protein 2
Q13490
E3 ligase component 		BindingDB:BDBM213400 IC50 250 nM Moderate DOI: 10.7270/Q2JM28G4 1
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM213400 IC50 103 nM Moderate DOI: 10.7270/Q2JM28G4 1