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BDBM688257

E3L034420
Internal ID: BDB034420
Activity data available Local docking-ready structure
Dock with Q9HCI5
Structure
/e3_file/ligand_db/generated/BDB034420/BDB034420.sdf
Basic Properties
Compound ID
E3L034420
Internal ID
BDB034420
Molecular formula
C23H27BrClN3O
Molecular weight
476.846000
Exact mass
475.102602
XLogP
6.4606
TPSA
48.3900
HBA / HBD
4 / 2
Rotatable bonds
10
Heavy atoms / rings
29 / 3
Activity summary
IC50 unknown 69930.00000000 nM
1 activity record(s) imported
InChIKey
CDAPLNFCVWQYEL-UHFFFAOYSA-N
SMILES
CCCN(CCCCNc1ccnc2cc(Cl)ccc12)Cc1cc(Br)ccc1O
Aliases
BDBM688257 (preferred) 4-Bromo-2-[[4-[(7-chloroquinolin-4-yl)amino]butyl-propylamino]methyl]phenol (source_name) BDBM688257 (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:BDBM688257 medium
; target=Melanoma-associated antigen E1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM688257 Open - 10.7270/Q2PC36P6
PubChem CID162444640 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCN(CCCCNc1ccnc2cc(Cl)ccc12)Cc1cc(Br)ccc1O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB034420/BDB034420.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB034420/BDB034420.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB034420/BDB034420.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB034420/BDB034420.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB034420/BDB034420.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Melanoma-associated antigen E1
Q9HCI5
E3 ligase component 		BindingDB:BDBM688257 IC50 69930 nM Low DOI: 10.7270/Q2PC36P6 1