< Back to small molecule database

BDBM50094634

E3L045605
Internal ID: BDB045605
Activity data available Local docking-ready structure
Dock with Q9HCI5
Structure
/e3_file/ligand_db/generated/BDB045605/BDB045605.sdf
Basic Properties
Compound ID
E3L045605
Internal ID
BDB045605
Molecular formula
C26H25N3O2
Molecular weight
411.505000
Exact mass
411.194677
XLogP
5.5191
TPSA
77.2400
HBA / HBD
4 / 2
Rotatable bonds
6
Heavy atoms / rings
31 / 4
Activity summary
IC50 unknown 9290.00000000 nM
1 activity record(s) imported
InChIKey
VTGBZWHPJFMTKS-UHFFFAOYSA-N
SMILES
CCc1ccc(OCc2ccccc2C(=O)Nc2ccc3nc(C)cc(N)c3c2)cc1
Aliases
BDBM50094634 (preferred) N-(4-amino-2-methylquinolin-6-yl)-2-(4-ethylphenoxymethyl)benzamide (source_name) BDBM50094634 (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:BDBM50094634 medium
; target=Melanoma-associated antigen E1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50094634 Open - 10.7270/Q2PC36P6
PubChem CID5311340 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCc1ccc(OCc2ccccc2C(=O)Nc2ccc3nc(C)cc(N)c3c2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045605/BDB045605.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045605/BDB045605.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045605/BDB045605.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045605/BDB045605.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045605/BDB045605.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Melanoma-associated antigen E1
Q9HCI5
E3 ligase component 		BindingDB:BDBM50094634 IC50 9290 nM Low DOI: 10.7270/Q2PC36P6 1