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BDBM205409

E3L008284
Internal ID: BDB008284
Activity data available Local docking-ready structure
Dock with P98170 Dock with Q13489
Structure
/e3_file/ligand_db/generated/BDB008284/BDB008284.sdf
Basic Properties
Compound ID
E3L008284
Internal ID
BDB008284
Molecular formula
C23H21ClN6O2
Molecular weight
448.914000
Exact mass
448.141452
XLogP
3.9203
TPSA
114.9300
HBA / HBD
5 / 3
Rotatable bonds
5
Heavy atoms / rings
32 / 4
Activity summary
IC50 unknown 45.00000000 nM
2 activity record(s) imported
InChIKey
KFHCXGVMKFRQOC-UHFFFAOYSA-N
SMILES
Cc1cccc2ccn(-c3cc(NC(=O)c4ccc(Cl)cn4)nc(NC(=O)C(C)N)c3)c12
Aliases
BDBM205409 (preferred) N-[6-(2-aminopropanoylamino)-4-(7-methylindol-1-yl)-2-pyridinyl]-5-chloropyridine-2-carboxamide (source_name) BDBM205409 (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:BDBM205409 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:BDBM205409 medium
; target=Baculoviral IAP repeat-containing protein 3
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM205409 Open - 10.7270/Q24748P2
PubChem CID117902737 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cccc2ccn(-c3cc(NC(=O)c4ccc(Cl)cn4)nc(NC(=O)C(C)N)c3)c12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB008284/BDB008284.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB008284/BDB008284.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB008284/BDB008284.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB008284/BDB008284.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB008284/BDB008284.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Baculoviral IAP repeat-containing protein 3
Q13489
E3 ligase component 		BindingDB:BDBM205409 IC50 45 nM High DOI: 10.7270/Q24748P2 1
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM205409 IC50 5052 nM Low DOI: 10.7270/Q24748P2 1