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BDBM688228

E3L034392
Internal ID: BDB034392
Activity data available Local docking-ready structure
Dock with Q9HCI5
Structure
/e3_file/ligand_db/generated/BDB034392/BDB034392.sdf
Basic Properties
Compound ID
E3L034392
Internal ID
BDB034392
Molecular formula
C27H28FN3O3
Molecular weight
461.537000
Exact mass
461.211470
XLogP
5.7752
TPSA
64.6400
HBA / HBD
6 / 2
Rotatable bonds
11
Heavy atoms / rings
34 / 4
Activity summary
IC50 unknown 36790.00000000 nM
1 activity record(s) imported
InChIKey
VZAORDHRWQXOKK-UHFFFAOYSA-N
SMILES
COc1cccc(Oc2ccc3c(NCCCNCc4cc(F)ccc4OC)ccnc3c2)c1
Aliases
BDBM688228 (preferred) N-[(5-fluoro-2-methoxy-phenyl)methyl]-N'-[7-(3-methoxyphenoxy)-4-quinolyl]propane-1,3-diamine (source_name) BDBM688228 (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:BDBM688228 medium
; target=Melanoma-associated antigen E1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM688228 Open - 10.7270/Q2PC36P6
PubChem CID56595146 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cccc(Oc2ccc3c(NCCCNCc4cc(F)ccc4OC)ccnc3c2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB034392/BDB034392.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB034392/BDB034392.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB034392/BDB034392.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB034392/BDB034392.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB034392/BDB034392.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Melanoma-associated antigen E1
Q9HCI5
E3 ligase component 		BindingDB:BDBM688228 IC50 36790 nM Low DOI: 10.7270/Q2PC36P6 1