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BDBM688111

E3L034282
Internal ID: BDB034282
Activity data available Local docking-ready structure
Dock with Q9HCI5
Structure
/e3_file/ligand_db/generated/BDB034282/BDB034282.sdf
Basic Properties
Compound ID
E3L034282
Internal ID
BDB034282
Molecular formula
C23H29N3O
Molecular weight
363.505000
Exact mass
363.231063
XLogP
5.4673
TPSA
50.0900
HBA / HBD
4 / 2
Rotatable bonds
8
Heavy atoms / rings
27 / 4
Activity summary
IC50 > 70000.00000000 nM
1 activity record(s) imported
InChIKey
GNHDRXQNHMTCLD-UHFFFAOYSA-N
SMILES
c1coc(CNCCCNc2ccnc3cc(C4CCCCC4)ccc23)c1
Aliases
BDBM688111 (preferred) N'-(7-cyclohexyl-4-quinolyl)-N-(2-furylmethyl)propane-1,3-diamine (source_name) BDBM688111 (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:BDBM688111 medium
; target=Melanoma-associated antigen E1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM688111 Open - 10.7270/Q2PC36P6
PubChem CID56593806 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready c1coc(CNCCCNc2ccnc3cc(C4CCCCC4)ccc23)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB034282/BDB034282.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB034282/BDB034282.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB034282/BDB034282.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB034282/BDB034282.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB034282/BDB034282.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Melanoma-associated antigen E1
Q9HCI5
E3 ligase component 		BindingDB:BDBM688111 IC50 >70000 nM Low DOI: 10.7270/Q2PC36P6 1