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BDBM688102

E3L034273
Internal ID: BDB034273
Activity data available Local docking-ready structure
Dock with Q9HCI5
Structure
/e3_file/ligand_db/generated/BDB034273/BDB034273.sdf
Basic Properties
Compound ID
E3L034273
Internal ID
BDB034273
Molecular formula
C24H25N3O
Molecular weight
371.484000
Exact mass
371.199762
XLogP
5.0104
TPSA
50.0900
HBA / HBD
4 / 2
Rotatable bonds
9
Heavy atoms / rings
28 / 4
Activity summary
IC50 unknown 32240.00000000 nM
1 activity record(s) imported
InChIKey
RVJXPLUAWZIYGH-UHFFFAOYSA-N
SMILES
c1ccc(Cc2ccc3c(NCCCNCc4ccco4)ccnc3c2)cc1
Aliases
BDBM688102 (preferred) N'-(7-benzyl-4-quinolyl)-N-(2-furylmethyl)propane-1,3-diamine (source_name) BDBM688102 (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:BDBM688102 medium
; target=Melanoma-associated antigen E1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM688102 Open - 10.7270/Q2PC36P6
PubChem CID56593823 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready c1ccc(Cc2ccc3c(NCCCNCc4ccco4)ccnc3c2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB034273/BDB034273.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB034273/BDB034273.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB034273/BDB034273.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB034273/BDB034273.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB034273/BDB034273.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Melanoma-associated antigen E1
Q9HCI5
E3 ligase component 		BindingDB:BDBM688102 IC50 32240 nM Low DOI: 10.7270/Q2PC36P6 1