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BDBM688104

E3L034275
Internal ID: BDB034275
Activity data available Local docking-ready structure
Dock with Q9HCI5
Structure
/e3_file/ligand_db/generated/BDB034275/BDB034275.sdf
Basic Properties
Compound ID
E3L034275
Internal ID
BDB034275
Molecular formula
C25H27F3N4
Molecular weight
440.513000
Exact mass
440.218782
XLogP
6.4491
TPSA
43.9500
HBA / HBD
3 / 2
Rotatable bonds
9
Heavy atoms / rings
32 / 4
Activity summary
IC50 unknown 33200.00000000 nM
1 activity record(s) imported
InChIKey
WAAGHTGIBKABMF-UHFFFAOYSA-N
SMILES
CCCN(CCCNc1ccnc2cc(C(F)(F)F)ccc12)Cc1ccc2[nH]ccc2c1
Aliases
BDBM688104 (preferred) N'-(1H-indol-5-ylmethyl)-N'-propyl-N-[7-(trifluoromethyl)quinolin-4-yl]propane-1,3-diamine (source_name) BDBM688104 (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:BDBM688104 medium
; target=Melanoma-associated antigen E1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM688104 Open - 10.7270/Q2PC36P6
PubChem CID172056976 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCN(CCCNc1ccnc2cc(C(F)(F)F)ccc12)Cc1ccc2[nH]ccc2c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB034275/BDB034275.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB034275/BDB034275.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB034275/BDB034275.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB034275/BDB034275.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB034275/BDB034275.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Melanoma-associated antigen E1
Q9HCI5
E3 ligase component 		BindingDB:BDBM688104 IC50 33200 nM Low DOI: 10.7270/Q2PC36P6 1