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BDBM688108

E3L034279
Internal ID: BDB034279
Activity data available Local docking-ready structure
Dock with Q9HCI5
Structure
/e3_file/ligand_db/generated/BDB034279/BDB034279.sdf
Basic Properties
Compound ID
E3L034279
Internal ID
BDB034279
Molecular formula
C19H26F3N3
Molecular weight
353.432000
Exact mass
353.207882
XLogP
5.2255
TPSA
36.9500
HBA / HBD
3 / 2
Rotatable bonds
10
Heavy atoms / rings
25 / 2
Activity summary
IC50 unknown 57630.00000000 nM
1 activity record(s) imported
InChIKey
KVPKDVBVBPYOPD-UHFFFAOYSA-N
SMILES
CCCCCCNCCCNc1ccnc2cc(C(F)(F)F)ccc12
Aliases
BDBM688108 (preferred) N-hexyl-N'-[7-(trifluoromethyl)quinolin-4-yl]propane-1,3-diamine (source_name) BDBM688108 (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:BDBM688108 medium
; target=Melanoma-associated antigen E1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM688108 Open - 10.7270/Q2PC36P6
PubChem CID172057398 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCCCCNCCCNc1ccnc2cc(C(F)(F)F)ccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB034279/BDB034279.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB034279/BDB034279.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB034279/BDB034279.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB034279/BDB034279.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB034279/BDB034279.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Melanoma-associated antigen E1
Q9HCI5
E3 ligase component 		BindingDB:BDBM688108 IC50 57630 nM Low DOI: 10.7270/Q2PC36P6 1