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BDBM205374

E3L008250
Internal ID: BDB008250
Activity data available Local docking-ready structure
Dock with P98170 Dock with Q13489
Structure
/e3_file/ligand_db/generated/BDB008250/BDB008250.sdf
Basic Properties
Compound ID
E3L008250
Internal ID
BDB008250
Molecular formula
C24H22ClN7O3
Molecular weight
491.939000
Exact mass
491.147265
XLogP
3.5475
TPSA
131.0200
HBA / HBD
8 / 3
Rotatable bonds
7
Heavy atoms / rings
35 / 4
Activity summary
IC50 unknown 50.00000000 nM
2 activity record(s) imported
InChIKey
YXPUGWDOIYHMPF-UHFFFAOYSA-N
SMILES
CNC(C)C(=O)Nc1cc(-c2c(OC)ccc3nccnc23)cc(NC(=O)c2ccc(Cl)cn2)n1
Aliases
BDBM205374 (preferred) 5-chloro-N-[4-(6-methoxyquinoxalin-5-yl)-6-[2-(methylamino)propanoylamino]-2-pyridinyl]pyridine-2-carboxamide (source_name) BDBM205374 (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:BDBM205374 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:BDBM205374 medium
; target=Baculoviral IAP repeat-containing protein 3
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM205374 Open - 10.7270/Q24748P2
PubChem CID117902286 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNC(C)C(=O)Nc1cc(-c2c(OC)ccc3nccnc23)cc(NC(=O)c2ccc(Cl)cn2)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB008250/BDB008250.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB008250/BDB008250.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB008250/BDB008250.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB008250/BDB008250.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB008250/BDB008250.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Baculoviral IAP repeat-containing protein 3
Q13489
E3 ligase component 		BindingDB:BDBM205374 IC50 50 nM High DOI: 10.7270/Q24748P2 1
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM205374 IC50 2286 nM Low DOI: 10.7270/Q24748P2 1