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BDBM688115

E3L034286
Internal ID: BDB034286
Activity data available Local docking-ready structure
Dock with Q9HCI5
Structure
/e3_file/ligand_db/generated/BDB034286/BDB034286.sdf
Basic Properties
Compound ID
E3L034286
Internal ID
BDB034286
Molecular formula
C27H26ClF2N3O
Molecular weight
481.974000
Exact mass
481.173247
XLogP
6.7665
TPSA
48.3900
HBA / HBD
4 / 2
Rotatable bonds
10
Heavy atoms / rings
34 / 4
Activity summary
IC50 > 70000.00000000 nM
1 activity record(s) imported
InChIKey
IQPGVSLMIKOMPL-UHFFFAOYSA-N
SMILES
Oc1c(F)cc(F)cc1CN(CCCCNc1ccnc2cc(Cl)ccc12)Cc1ccccc1
Aliases
BDBM688115 (preferred) 2-[[Benzyl-[4-[(7-chloroquinolin-4-yl)amino]butyl]amino]methyl]-4,6-difluorophenol (source_name) BDBM688115 (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:BDBM688115 medium
; target=Melanoma-associated antigen E1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM688115 Open - 10.7270/Q2PC36P6
PubChem CID172057294 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Oc1c(F)cc(F)cc1CN(CCCCNc1ccnc2cc(Cl)ccc12)Cc1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB034286/BDB034286.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB034286/BDB034286.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB034286/BDB034286.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB034286/BDB034286.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB034286/BDB034286.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Melanoma-associated antigen E1
Q9HCI5
E3 ligase component 		BindingDB:BDBM688115 IC50 >70000 nM Low DOI: 10.7270/Q2PC36P6 1