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BDBM688222

E3L034386
Internal ID: BDB034386
Activity data available Local docking-ready structure
Dock with Q9HCI5
Structure
/e3_file/ligand_db/generated/BDB034386/BDB034386.sdf
Basic Properties
Compound ID
E3L034386
Internal ID
BDB034386
Molecular formula
C26H33N3O2
Molecular weight
419.569000
Exact mass
419.257277
XLogP
5.5885
TPSA
66.4100
HBA / HBD
5 / 3
Rotatable bonds
9
Heavy atoms / rings
31 / 4
Activity summary
IC50 unknown 32400.00000000 nM
1 activity record(s) imported
InChIKey
LRXYIZSBKPCBKS-UHFFFAOYSA-N
SMILES
COc1cccc(CNCCCNc2ccnc3cc(C4CCCCC4)ccc23)c1O
Aliases
BDBM688222 (preferred) 2-[[3-[(7-Cyclohexyl-4-quinolyl)amino]propylamino]methyl]-6-methoxy-phenol (source_name) BDBM688222 (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:BDBM688222 medium
; target=Melanoma-associated antigen E1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM688222 Open - 10.7270/Q2PC36P6
PubChem CID56595014 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cccc(CNCCCNc2ccnc3cc(C4CCCCC4)ccc23)c1O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB034386/BDB034386.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB034386/BDB034386.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB034386/BDB034386.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB034386/BDB034386.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB034386/BDB034386.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Melanoma-associated antigen E1
Q9HCI5
E3 ligase component 		BindingDB:BDBM688222 IC50 32400 nM Low DOI: 10.7270/Q2PC36P6 1