< Back to small molecule database

BDBM688283

E3L034445
Internal ID: BDB034445
Activity data available Local docking-ready structure
Dock with Q9HCI5
Structure
/e3_file/ligand_db/generated/BDB034445/BDB034445.sdf
Basic Properties
Compound ID
E3L034445
Internal ID
BDB034445
Molecular formula
C17H21ClF5N3
Molecular weight
397.819000
Exact mass
397.134416
XLogP
3.1584
TPSA
36.0900
HBA / HBD
3 / 3
Rotatable bonds
7
Heavy atoms / rings
26 / 3
Activity summary
IC50 unknown 69930.00000000 nM
1 activity record(s) imported
InChIKey
ZRIIUKQNAKAGDD-UHFFFAOYSA-N
SMILES
Fc1c(F)c(F)c(CNCCCNC2CCNC3(Cl)CCC23)c(F)c1F
Aliases
BDBM688283 (preferred) N'-(1-chloro-2-azabicyclo[4.2.0]octan-5-yl)-N-[(2,3,4,5,6-pentafluorophenyl)methyl]propane-1,3-diamine (source_name) BDBM688283 (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:BDBM688283 medium
; target=Melanoma-associated antigen E1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM688283 Open - 10.7270/Q2PC36P6
PubChem CID172430014 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Fc1c(F)c(F)c(CNCCCNC2CCNC3(Cl)CCC23)c(F)c1F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB034445/BDB034445.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB034445/BDB034445.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB034445/BDB034445.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB034445/BDB034445.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB034445/BDB034445.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Melanoma-associated antigen E1
Q9HCI5
E3 ligase component 		BindingDB:BDBM688283 IC50 69930 nM Low DOI: 10.7270/Q2PC36P6 1