< Back to small molecule database

BDBM688122

E3L034293
Internal ID: BDB034293
Activity data available Local docking-ready structure
Dock with Q9HCI5
Structure
/e3_file/ligand_db/generated/BDB034293/BDB034293.sdf
Basic Properties
Compound ID
E3L034293
Internal ID
BDB034293
Molecular formula
C20H23F3N4
Molecular weight
376.426000
Exact mass
376.187481
XLogP
4.9058
TPSA
43.9500
HBA / HBD
3 / 2
Rotatable bonds
8
Heavy atoms / rings
27 / 3
Activity summary
IC50 > 70000.00000000 nM
1 activity record(s) imported
InChIKey
JYWGCIDZPKTRCO-UHFFFAOYSA-N
SMILES
CCCN(CCNc1ccnc2cc(C(F)(F)F)ccc12)Cc1ccc[nH]1
Aliases
BDBM688122 (preferred) N'-propyl-N'-(1H-pyrrol-2-ylmethyl)-N-[7-(trifluoromethyl)quinolin-4-yl]ethane-1,2-diamine (source_name) BDBM688122 (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:BDBM688122 medium
; target=Melanoma-associated antigen E1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM688122 Open - 10.7270/Q2PC36P6
PubChem CID172057418 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCN(CCNc1ccnc2cc(C(F)(F)F)ccc12)Cc1ccc[nH]1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB034293/BDB034293.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB034293/BDB034293.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB034293/BDB034293.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB034293/BDB034293.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB034293/BDB034293.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Melanoma-associated antigen E1
Q9HCI5
E3 ligase component 		BindingDB:BDBM688122 IC50 >70000 nM Low DOI: 10.7270/Q2PC36P6 1