< Back to small molecule database

BDBM688289

E3L034451
Internal ID: BDB034451
Activity data available Local docking-ready structure
Dock with Q9HCI5
Structure
/e3_file/ligand_db/generated/BDB034451/BDB034451.sdf
Basic Properties
Compound ID
E3L034451
Internal ID
BDB034451
Molecular formula
C21H21ClF3N3O2
Molecular weight
439.865000
Exact mass
439.127439
XLogP
5.3872
TPSA
55.4100
HBA / HBD
5 / 2
Rotatable bonds
9
Heavy atoms / rings
30 / 3
Activity summary
IC50 unknown 69930.00000000 nM
1 activity record(s) imported
InChIKey
ASLQLQXAXXXSAX-UHFFFAOYSA-N
SMILES
COc1ccc(OC(F)(F)F)cc1CNCCCNc1ccnc2cc(Cl)ccc12
Aliases
BDBM688289 (preferred) N'-(7-chloroquinolin-4-yl)-N-[[2-methoxy-5-(trifluoromethoxy)phenyl]methyl]propane-1,3-diamine (source_name) BDBM688289 (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:BDBM688289 medium
; target=Melanoma-associated antigen E1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM688289 Open - 10.7270/Q2PC36P6
PubChem CID162444637 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(OC(F)(F)F)cc1CNCCCNc1ccnc2cc(Cl)ccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB034451/BDB034451.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB034451/BDB034451.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB034451/BDB034451.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB034451/BDB034451.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB034451/BDB034451.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Melanoma-associated antigen E1
Q9HCI5
E3 ligase component 		BindingDB:BDBM688289 IC50 69930 nM Low DOI: 10.7270/Q2PC36P6 1