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BDBM688179

E3L034347
Internal ID: BDB034347
Activity data available Local docking-ready structure
Dock with Q9HCI5
Structure
/e3_file/ligand_db/generated/BDB034347/BDB034347.sdf
Basic Properties
Compound ID
E3L034347
Internal ID
BDB034347
Molecular formula
C27H26F3N3O2
Molecular weight
481.518000
Exact mass
481.197712
XLogP
6.2266
TPSA
66.4100
HBA / HBD
5 / 3
Rotatable bonds
9
Heavy atoms / rings
35 / 4
Activity summary
IC50 unknown 9520.00000000 nM
1 activity record(s) imported
InChIKey
SRTBXKHATICTAJ-UHFFFAOYSA-N
SMILES
COc1cccc(CNCCCNc2ccnc3cc(-c4ccc(C(F)(F)F)cc4)ccc23)c1O
Aliases
BDBM688179 (preferred) 2-Methoxy-6-[[3-[[7-[4-(trifluoromethyl)phenyl]-4-quinolyl]amino]propylamino]methyl]phenol (source_name) BDBM688179 (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:BDBM688179 medium
; target=Melanoma-associated antigen E1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM688179 Open - 10.7270/Q2PC36P6
PubChem CID56594066 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cccc(CNCCCNc2ccnc3cc(-c4ccc(C(F)(F)F)cc4)ccc23)c1O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB034347/BDB034347.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB034347/BDB034347.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB034347/BDB034347.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB034347/BDB034347.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB034347/BDB034347.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Melanoma-associated antigen E1
Q9HCI5
E3 ligase component 		BindingDB:BDBM688179 IC50 9520 nM Low DOI: 10.7270/Q2PC36P6 1