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BDBM688117

E3L034288
Internal ID: BDB034288
Activity data available Local docking-ready structure
Dock with Q9HCI5
Structure
/e3_file/ligand_db/generated/BDB034288/BDB034288.sdf
Basic Properties
Compound ID
E3L034288
Internal ID
BDB034288
Molecular formula
C30H32ClN3
Molecular weight
470.060000
Exact mass
469.228476
XLogP
7.5812
TPSA
28.1600
HBA / HBD
3 / 1
Rotatable bonds
9
Heavy atoms / rings
34 / 4
Activity summary
IC50 > 70000.00000000 nM
1 activity record(s) imported
InChIKey
RKHZLACSXHXYOP-UHFFFAOYSA-N
SMILES
C=C1C=C(C)C=C(C)C(CN(CCCNc2ccnc3cc(Cl)ccc23)Cc2ccccc2)=C1
Aliases
BDBM688117 (preferred) N'-benzyl-N-(7-chloroquinolin-4-yl)-N'-[(5,7-dimethyl-3-methylidenecyclohepta-1,4,6-trien-1-yl)methyl]propane-1,3-diamine (source_name) BDBM688117 (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:BDBM688117 medium
; target=Melanoma-associated antigen E1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM688117 Open - 10.7270/Q2PC36P6
PubChem CID172430006 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C=C1C=C(C)C=C(C)C(CN(CCCNc2ccnc3cc(Cl)ccc23)Cc2ccccc2)=C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB034288/BDB034288.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB034288/BDB034288.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB034288/BDB034288.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB034288/BDB034288.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB034288/BDB034288.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Melanoma-associated antigen E1
Q9HCI5
E3 ligase component 		BindingDB:BDBM688117 IC50 >70000 nM Low DOI: 10.7270/Q2PC36P6 1