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BDBM688239

E3L034403
Internal ID: BDB034403
Activity data available Local docking-ready structure
Dock with Q9HCI5
Structure
/e3_file/ligand_db/generated/BDB034403/BDB034403.sdf
Basic Properties
Compound ID
E3L034403
Internal ID
BDB034403
Molecular formula
C28H34N4O2
Molecular weight
458.606000
Exact mass
458.268176
XLogP
4.2649
TPSA
90.2000
HBA / HBD
6 / 3
Rotatable bonds
10
Heavy atoms / rings
34 / 4
Activity summary
IC50 unknown 50990.00000000 nM
1 activity record(s) imported
InChIKey
WMIXWYHPXCTIJY-UHFFFAOYSA-N
SMILES
COC1CCCC(CNCCCNc2ccnc3cc(Cc4ccc(C#N)cc4)ccc23)C1O
Aliases
BDBM688239 (preferred) 4-[[4-[3-[(2-Hydroxy-3-methoxycyclohexyl)methylamino]propylamino]quinolin-7-yl]methyl]benzonitrile (source_name) BDBM688239 (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:BDBM688239 medium
; target=Melanoma-associated antigen E1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM688239 Open - 10.7270/Q2PC36P6
PubChem CID172430011 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC1CCCC(CNCCCNc2ccnc3cc(Cc4ccc(C#N)cc4)ccc23)C1O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB034403/BDB034403.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB034403/BDB034403.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB034403/BDB034403.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB034403/BDB034403.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB034403/BDB034403.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Melanoma-associated antigen E1
Q9HCI5
E3 ligase component 		BindingDB:BDBM688239 IC50 50990 nM Low DOI: 10.7270/Q2PC36P6 1