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BDBM688218

E3L034382
Internal ID: BDB034382
Activity data available Local docking-ready structure
Dock with Q9HCI5
Structure
/e3_file/ligand_db/generated/BDB034382/BDB034382.sdf
Basic Properties
Compound ID
E3L034382
Internal ID
BDB034382
Molecular formula
C23H28ClN3O
Molecular weight
397.950000
Exact mass
397.192090
XLogP
5.4831
TPSA
57.1800
HBA / HBD
4 / 3
Rotatable bonds
7
Heavy atoms / rings
28 / 3
Activity summary
IC50 unknown 30450.00000000 nM
1 activity record(s) imported
InChIKey
JLPFSVJKUWOETE-UHFFFAOYSA-N
SMILES
CC(C)(C)c1ccc(O)c(CNCCCNc2ccnc3cc(Cl)ccc23)c1
Aliases
BDBM688218 (preferred) 4-Tert-butyl-2-[[3-[(7-chloroquinolin-4-yl)amino]propylamino]methyl]phenol (source_name) BDBM688218 (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:BDBM688218 medium
; target=Melanoma-associated antigen E1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM688218 Open - 10.7270/Q2PC36P6
PubChem CID162444624 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)(C)c1ccc(O)c(CNCCCNc2ccnc3cc(Cl)ccc23)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB034382/BDB034382.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB034382/BDB034382.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB034382/BDB034382.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB034382/BDB034382.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB034382/BDB034382.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Melanoma-associated antigen E1
Q9HCI5
E3 ligase component 		BindingDB:BDBM688218 IC50 30450 nM Low DOI: 10.7270/Q2PC36P6 1