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BDBM688230

E3L034394
Internal ID: BDB034394
Activity data available Local docking-ready structure
Dock with Q9HCI5
Structure
/e3_file/ligand_db/generated/BDB034394/BDB034394.sdf
Basic Properties
Compound ID
E3L034394
Internal ID
BDB034394
Molecular formula
C29H38FN3O
Molecular weight
463.641000
Exact mass
463.299891
XLogP
5.9549
TPSA
46.1800
HBA / HBD
4 / 2
Rotatable bonds
11
Heavy atoms / rings
34 / 4
Activity summary
IC50 unknown 37080.00000000 nM
1 activity record(s) imported
InChIKey
ZSLCGZZDWFOSKT-UHFFFAOYSA-N
SMILES
COC1CCCC(F)CC1CNCCCNc1ccnc2cc(CCc3ccccc3)ccc12
Aliases
BDBM688230 (preferred) N-[(6-fluoro-2-methoxycycloheptyl)methyl]-N'-[7-(2-phenylethyl)quinolin-4-yl]propane-1,3-diamine (source_name) BDBM688230 (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:BDBM688230 medium
; target=Melanoma-associated antigen E1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM688230 Open - 10.7270/Q2PC36P6
PubChem CID172430010 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC1CCCC(F)CC1CNCCCNc1ccnc2cc(CCc3ccccc3)ccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB034394/BDB034394.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB034394/BDB034394.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB034394/BDB034394.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB034394/BDB034394.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB034394/BDB034394.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Melanoma-associated antigen E1
Q9HCI5
E3 ligase component 		BindingDB:BDBM688230 IC50 37080 nM Low DOI: 10.7270/Q2PC36P6 1