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Irinotecan

E3L046245
Internal ID: BDB046245
Activity data available Local docking-ready structure
Dock with Q9HCI5
Structure
/e3_file/ligand_db/generated/BDB046245/BDB046245.sdf
Basic Properties
Compound ID
E3L046245
Internal ID
BDB046245
Molecular formula
C33H38N4O6
Molecular weight
586.689000
Exact mass
586.279135
XLogP
4.0911
TPSA
114.2000
HBA / HBD
8 / 1
Rotatable bonds
4
Heavy atoms / rings
43 / 7
Activity summary
IC50 > 58741.00000000 nM
1 activity record(s) imported
InChIKey
UWKQSNNFCGGAFS-XIFFEERXSA-N
SMILES
CCc1c2c(nc3ccc(OC(=O)N4CCC(N5CCCCC5)CC4)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC
Aliases
BDBM50128267 (preferred) Irinotecan (source_name) BDBM50128267 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q9HCI5 MAGEE1;HCA1;KIAA1587
Melanoma-associated antigen E1		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50128267 medium
; target=Melanoma-associated antigen E1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50128267 Open - 10.7270/Q2PC36P6
PubChem CID60838 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCc1c2c(nc3ccc(OC(=O)N4CCC(N5CCCCC5)CC4)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB046245/BDB046245.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB046245/BDB046245.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB046245/BDB046245.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB046245/BDB046245.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB046245/BDB046245.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Melanoma-associated antigen E1
Q9HCI5
E3 ligase component 		BindingDB:BDBM50128267 IC50 >58741 nM Low DOI: 10.7270/Q2PC36P6 1