< Back to small molecule database

BDBM205381

E3L008256
Internal ID: BDB008256
Activity data available Local docking-ready structure
Dock with P98170 Dock with Q13489
Structure
/e3_file/ligand_db/generated/BDB008256/BDB008256.sdf
Basic Properties
Compound ID
E3L008256
Internal ID
BDB008256
Molecular formula
C25H20Cl4N6O2
Molecular weight
578.287000
Exact mass
576.040185
XLogP
6.4125
TPSA
108.9000
HBA / HBD
6 / 3
Rotatable bonds
6
Heavy atoms / rings
37 / 4
Activity summary
IC50 unknown 18.00000000 nM
2 activity record(s) imported
InChIKey
QSWBPRYYQFPUIM-UHFFFAOYSA-N
SMILES
CNC(C)C(=O)Nc1cc(-c2c(Cl)c(C)nc3cc(Cl)cc(Cl)c23)cc(NC(=O)c2ccc(Cl)cn2)n1
Aliases
BDBM205381 (preferred) 5-chloro-N-[6-[2-(methylamino)propanoylamino]-4-(3,5,7-trichloro-2-methylquinolin-4-yl)-2-pyridinyl]pyridine-2-carboxamide (source_name) BDBM205381 (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:BDBM205381 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:BDBM205381 medium
; target=Baculoviral IAP repeat-containing protein 3
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM205381 Open - 10.7270/Q24748P2
PubChem CID117902759 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNC(C)C(=O)Nc1cc(-c2c(Cl)c(C)nc3cc(Cl)cc(Cl)c23)cc(NC(=O)c2ccc(Cl)cn2)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB008256/BDB008256.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB008256/BDB008256.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB008256/BDB008256.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB008256/BDB008256.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB008256/BDB008256.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Baculoviral IAP repeat-containing protein 3
Q13489
E3 ligase component 		BindingDB:BDBM205381 IC50 18 nM High DOI: 10.7270/Q24748P2 1
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM205381 IC50 2021 nM Low DOI: 10.7270/Q24748P2 1