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BDBM688209

E3L034373
Internal ID: BDB034373
Activity data available Local docking-ready structure
Dock with Q9HCI5
Structure
/e3_file/ligand_db/generated/BDB034373/BDB034373.sdf
Basic Properties
Compound ID
E3L034373
Internal ID
BDB034373
Molecular formula
C28H28F3N3O2
Molecular weight
495.545000
Exact mass
495.213362
XLogP
6.1504
TPSA
66.4100
HBA / HBD
5 / 3
Rotatable bonds
10
Heavy atoms / rings
36 / 4
Activity summary
IC50 unknown 27470.00000000 nM
1 activity record(s) imported
InChIKey
HQXVUCMXZQXORM-UHFFFAOYSA-N
SMILES
COc1cccc(CNCCCNc2ccnc3cc(Cc4cccc(C(F)(F)F)c4)ccc23)c1O
Aliases
BDBM688209 (preferred) 2-Methoxy-6-[[3-[[7-[[3-(trifluoromethyl)phenyl]methyl]-4-quinolyl]amino]propylamino]methyl]phenol (source_name) BDBM688209 (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:BDBM688209 medium
; target=Melanoma-associated antigen E1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM688209 Open - 10.7270/Q2PC36P6
PubChem CID56595148 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cccc(CNCCCNc2ccnc3cc(Cc4cccc(C(F)(F)F)c4)ccc23)c1O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB034373/BDB034373.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB034373/BDB034373.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB034373/BDB034373.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB034373/BDB034373.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB034373/BDB034373.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Melanoma-associated antigen E1
Q9HCI5
E3 ligase component 		BindingDB:BDBM688209 IC50 27470 nM Low DOI: 10.7270/Q2PC36P6 1