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BDBM688161

E3L034331
Internal ID: BDB034331
Activity data available Local docking-ready structure
Dock with Q9HCI5
Structure
/e3_file/ligand_db/generated/BDB034331/BDB034331.sdf
Basic Properties
Compound ID
E3L034331
Internal ID
BDB034331
Molecular formula
C24H24N4O
Molecular weight
384.483000
Exact mass
384.195011
XLogP
4.7329
TPSA
61.0200
HBA / HBD
3 / 2
Rotatable bonds
8
Heavy atoms / rings
29 / 4
Activity summary
IC50 unknown 3500.00000000 nM
1 activity record(s) imported
InChIKey
NTVFZLPLSNLLDW-UHFFFAOYSA-N
SMILES
C=CC(=O)N(CCCNc1ccnc2ccccc12)Cc1ccc2[nH]ccc2c1
Aliases
BDBM688161 (preferred) N-(1H-indol-5-ylmethyl)-N-[3-(quinolin-4-ylamino)propyl]prop-2-enamide (source_name) BDBM688161 (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:BDBM688161 medium
; target=Melanoma-associated antigen E1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM688161 Open - 10.7270/Q2PC36P6
PubChem CID162444656 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C=CC(=O)N(CCCNc1ccnc2ccccc12)Cc1ccc2[nH]ccc2c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB034331/BDB034331.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB034331/BDB034331.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB034331/BDB034331.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB034331/BDB034331.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB034331/BDB034331.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Melanoma-associated antigen E1
Q9HCI5
E3 ligase component 		BindingDB:BDBM688161 IC50 3500 nM Low DOI: 10.7270/Q2PC36P6 1