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BDBM688098

E3L034269
Internal ID: BDB034269
Activity data available Local docking-ready structure
Dock with Q9HCI5
Structure
/e3_file/ligand_db/generated/BDB034269/BDB034269.sdf
Basic Properties
Compound ID
E3L034269
Internal ID
BDB034269
Molecular formula
C17H19ClN4
Molecular weight
314.820000
Exact mass
314.129824
XLogP
3.8081
TPSA
52.7400
HBA / HBD
3 / 3
Rotatable bonds
7
Heavy atoms / rings
22 / 3
Activity summary
IC50 unknown 22750.00000000 nM
1 activity record(s) imported
InChIKey
BEBOLDNNKYMEHF-UHFFFAOYSA-N
SMILES
Clc1ccc2c(NCCCNCc3ccc[nH]3)ccnc2c1
Aliases
BDBM688098 (preferred) N'-(7-chloroquinolin-4-yl)-N-(1H-pyrrol-2-ylmethyl)propane-1,3-diamine (source_name) BDBM688098 (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:BDBM688098 medium
; target=Melanoma-associated antigen E1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM688098 Open - 10.7270/Q2PC36P6
PubChem CID172057043 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Clc1ccc2c(NCCCNCc3ccc[nH]3)ccnc2c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB034269/BDB034269.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB034269/BDB034269.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB034269/BDB034269.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB034269/BDB034269.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB034269/BDB034269.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Melanoma-associated antigen E1
Q9HCI5
E3 ligase component 		BindingDB:BDBM688098 IC50 22750 nM Low DOI: 10.7270/Q2PC36P6 1