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BDBM205410

E3L008285
Internal ID: BDB008285
Activity data available Local docking-ready structure
Dock with P98170 Dock with Q13489
Structure
/e3_file/ligand_db/generated/BDB008285/BDB008285.sdf
Basic Properties
Compound ID
E3L008285
Internal ID
BDB008285
Molecular formula
C14H14ClN5O2
Molecular weight
319.752000
Exact mass
319.083602
XLogP
1.6680
TPSA
110.0000
HBA / HBD
5 / 3
Rotatable bonds
4
Heavy atoms / rings
22 / 2
Activity summary
IC50 unknown 4597.00000000 nM
2 activity record(s) imported
InChIKey
ZCWCDZGQFPATQN-UHFFFAOYSA-N
SMILES
CC(N)C(=O)Nc1cc(Cl)cc(NC(=O)c2ccccn2)n1
Aliases
BDBM205410 (preferred) N-[6-(2-aminopropanamido)-4-chloropyridin-2-yl]pyridine-2-carboxamide (source_name) BDBM205410 (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:BDBM205410 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:BDBM205410 medium
; target=Baculoviral IAP repeat-containing protein 3
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM205410 Open - 10.7270/Q24748P2
PubChem CID117902638 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(N)C(=O)Nc1cc(Cl)cc(NC(=O)c2ccccn2)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB008285/BDB008285.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB008285/BDB008285.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB008285/BDB008285.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB008285/BDB008285.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB008285/BDB008285.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Baculoviral IAP repeat-containing protein 3
Q13489
E3 ligase component 		BindingDB:BDBM205410 IC50 4597 nM Low DOI: 10.7270/Q24748P2 1
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM205410 IC50 15120 nM Low DOI: 10.7270/Q24748P2 1