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BDBM688099

E3L034270
Internal ID: BDB034270
Activity data available Local docking-ready structure
Dock with Q9HCI5
Structure
/e3_file/ligand_db/generated/BDB034270/BDB034270.sdf
Basic Properties
Compound ID
E3L034270
Internal ID
BDB034270
Molecular formula
C29H29ClN4
Molecular weight
469.032000
Exact mass
468.208075
XLogP
7.2640
TPSA
43.9500
HBA / HBD
3 / 2
Rotatable bonds
10
Heavy atoms / rings
34 / 5
Activity summary
IC50 unknown 23440.00000000 nM
1 activity record(s) imported
InChIKey
HJTJSAOLQNBWQU-UHFFFAOYSA-N
SMILES
Clc1ccc2c(NCCCCN(Cc3ccccc3)Cc3ccc4[nH]ccc4c3)ccnc2c1
Aliases
BDBM688099 (preferred) N'-benzyl-N-(7-chloroquinolin-4-yl)-N'-(1H-indol-5-ylmethyl)butane-1,4-diamine (source_name) BDBM688099 (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:BDBM688099 medium
; target=Melanoma-associated antigen E1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM688099 Open - 10.7270/Q2PC36P6
PubChem CID172057333 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Clc1ccc2c(NCCCCN(Cc3ccccc3)Cc3ccc4[nH]ccc4c3)ccnc2c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB034270/BDB034270.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB034270/BDB034270.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB034270/BDB034270.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB034270/BDB034270.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB034270/BDB034270.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Melanoma-associated antigen E1
Q9HCI5
E3 ligase component 		BindingDB:BDBM688099 IC50 23440 nM Low DOI: 10.7270/Q2PC36P6 1