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BDBM688105

E3L034276
Internal ID: BDB034276
Activity data available Local docking-ready structure
Dock with Q9HCI5
Structure
/e3_file/ligand_db/generated/BDB034276/BDB034276.sdf
Basic Properties
Compound ID
E3L034276
Internal ID
BDB034276
Molecular formula
C24H23Cl2N3O
Molecular weight
440.374000
Exact mass
439.121818
XLogP
6.3172
TPSA
50.0900
HBA / HBD
4 / 2
Rotatable bonds
9
Heavy atoms / rings
30 / 4
Activity summary
IC50 unknown 38360.00000000 nM
1 activity record(s) imported
InChIKey
LMQCRTWBXFUZIS-UHFFFAOYSA-N
SMILES
Clc1cccc(Cl)c1Cc1ccc2c(NCCCNCc3ccco3)ccnc2c1
Aliases
BDBM688105 (preferred) N'-[7-[(2,6-dichlorophenyl)methyl]quinolin-4-yl]-N-(furan-2-ylmethyl)propane-1,3-diamine (source_name) BDBM688105 (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:BDBM688105 medium
; target=Melanoma-associated antigen E1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM688105 Open - 10.7270/Q2PC36P6
PubChem CID172056974 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Clc1cccc(Cl)c1Cc1ccc2c(NCCCNCc3ccco3)ccnc2c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB034276/BDB034276.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB034276/BDB034276.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB034276/BDB034276.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB034276/BDB034276.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB034276/BDB034276.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Melanoma-associated antigen E1
Q9HCI5
E3 ligase component 		BindingDB:BDBM688105 IC50 38360 nM Low DOI: 10.7270/Q2PC36P6 1