< Back to small molecule database

BDBM688303

E3L034465
Internal ID: BDB034465
Activity data available Local docking-ready structure
Dock with Q9HCI5
Structure
/e3_file/ligand_db/generated/BDB034465/BDB034465.sdf
Basic Properties
Compound ID
E3L034465
Internal ID
BDB034465
Molecular formula
C25H29ClN4
Molecular weight
420.988000
Exact mass
420.208075
XLogP
5.0237
TPSA
40.1900
HBA / HBD
4 / 2
Rotatable bonds
8
Heavy atoms / rings
30 / 4
Activity summary
IC50 unknown 69930.00000000 nM
1 activity record(s) imported
InChIKey
VYYKZDWJDVMYTD-UHFFFAOYSA-N
SMILES
CN(C)C1=C2C=CC=CC2C(CNCCCNc2ccnc3cc(Cl)ccc23)C=C1
Aliases
BDBM688303 (preferred) N'-(7-chloroquinolin-4-yl)-N-[[4-(dimethylamino)-1,8a-dihydronaphthalen-1-yl]methyl]propane-1,3-diamine (source_name) BDBM688303 (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:BDBM688303 medium
; target=Melanoma-associated antigen E1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM688303 Open - 10.7270/Q2PC36P6
PubChem CID172430015 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(C)C1=C2C=CC=CC2C(CNCCCNc2ccnc3cc(Cl)ccc23)C=C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB034465/BDB034465.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB034465/BDB034465.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB034465/BDB034465.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB034465/BDB034465.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB034465/BDB034465.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Melanoma-associated antigen E1
Q9HCI5
E3 ligase component 		BindingDB:BDBM688303 IC50 69930 nM Low DOI: 10.7270/Q2PC36P6 1