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BDBM688186

E3L034353
Internal ID: BDB034353
Activity data available Local docking-ready structure
Dock with Q9HCI5
Structure
/e3_file/ligand_db/generated/BDB034353/BDB034353.sdf
Basic Properties
Compound ID
E3L034353
Internal ID
BDB034353
Molecular formula
C27H27Cl2N3O2
Molecular weight
496.438000
Exact mass
495.148032
XLogP
6.4384
TPSA
66.4100
HBA / HBD
5 / 3
Rotatable bonds
10
Heavy atoms / rings
34 / 4
Activity summary
IC50 unknown 13830.00000000 nM
1 activity record(s) imported
InChIKey
MZCSWZAKRVCBSF-UHFFFAOYSA-N
SMILES
COc1cccc(CNCCCNc2ccnc3cc(Cc4c(Cl)cccc4Cl)ccc23)c1O
Aliases
BDBM688186 (preferred) 2-[[3-[[7-[(2,6-Dichlorophenyl)methyl]quinolin-4-yl]amino]propylamino]methyl]-6-methoxyphenol (source_name) BDBM688186 (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:BDBM688186 medium
; target=Melanoma-associated antigen E1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM688186 Open - 10.7270/Q2PC36P6
PubChem CID162444675 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cccc(CNCCCNc2ccnc3cc(Cc4c(Cl)cccc4Cl)ccc23)c1O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB034353/BDB034353.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB034353/BDB034353.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB034353/BDB034353.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB034353/BDB034353.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB034353/BDB034353.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Melanoma-associated antigen E1
Q9HCI5
E3 ligase component 		BindingDB:BDBM688186 IC50 13830 nM Low DOI: 10.7270/Q2PC36P6 1