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BDBM205358

E3L008235
Internal ID: BDB008235
Activity data available Local docking-ready structure
Dock with P98170 Dock with Q13489
Structure
/e3_file/ligand_db/generated/BDB008235/BDB008235.sdf
Basic Properties
Compound ID
E3L008235
Internal ID
BDB008235
Molecular formula
C21H18ClN7O2
Molecular weight
435.875000
Exact mass
435.121050
XLogP
2.8624
TPSA
132.6900
HBA / HBD
7 / 3
Rotatable bonds
6
Heavy atoms / rings
31 / 3
Activity summary
IC50 unknown 28.00000000 nM
2 activity record(s) imported
InChIKey
DIRUKZOGZLQRRH-UHFFFAOYSA-N
SMILES
CNC(C)C(=O)Nc1cc(-c2ccncc2C#N)cc(NC(=O)c2ccc(Cl)cn2)n1
Aliases
BDBM205358 (preferred) 5-chloro-N-[4-(3-cyano-4-pyridinyl)-6-[2-(methylamino)propanoylamino]-2-pyridinyl]pyridine-2-carboxamide (source_name) BDBM205358 (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:BDBM205358 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:BDBM205358 medium
; target=Baculoviral IAP repeat-containing protein 3
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM205358 Open - 10.7270/Q24748P2
PubChem CID117902752 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNC(C)C(=O)Nc1cc(-c2ccncc2C#N)cc(NC(=O)c2ccc(Cl)cn2)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB008235/BDB008235.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB008235/BDB008235.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB008235/BDB008235.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB008235/BDB008235.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB008235/BDB008235.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Baculoviral IAP repeat-containing protein 3
Q13489
E3 ligase component 		BindingDB:BDBM205358 IC50 28 nM High DOI: 10.7270/Q24748P2 1
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM205358 IC50 798 nM Moderate DOI: 10.7270/Q24748P2 1