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BDBM682666

E3L034106
Internal ID: BDB034106
Activity data available Local docking-ready structure
Dock with P12830
Structure
/e3_file/ligand_db/generated/BDB034106/BDB034106.sdf
Basic Properties
Compound ID
E3L034106
Internal ID
BDB034106
Molecular formula
C36H45FN4O3
Molecular weight
600.779000
Exact mass
600.347570
XLogP
5.6241
TPSA
66.0700
HBA / HBD
6 / 2
Rotatable bonds
7
Heavy atoms / rings
44 / 6
Activity summary
Ki < 20000.00000000 nM
2 activity record(s) imported
InChIKey
ROKANYYIAWGDJI-HKBQPEDESA-N
SMILES
CC(C)(C)c1ccc(-c2cc(C(=O)N3CCC(Oc4cc(F)cc(N5CCNCC5)c4)CC3)ccc2O[C@H]2CCNC2)cc1
Aliases
BDBM682666 (preferred) [3-(4-tert-butylphenyl)-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-[4-(3-fluoro-5-piperazin-1-ylphenoxy)piperidin-1-yl]methanone (source_name) BDBM682666 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P12830 CDH1;CDHE;UVO
Cadherin-1		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM682666 medium
; target=Catenin beta-1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM682666 Open - 10.7270/Q2CC14ZD
PubChem CID166087287 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)(C)c1ccc(-c2cc(C(=O)N3CCC(Oc4cc(F)cc(N5CCNCC5)c4)CC3)ccc2O[C@H]2CCNC2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB034106/BDB034106.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB034106/BDB034106.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB034106/BDB034106.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB034106/BDB034106.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB034106/BDB034106.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Catenin beta-1
P12830
E3 ligase component 		BindingDB:BDBM682666 IC50 <20000 nM Uncertain DOI: 10.7270/Q2CC14ZD 1
Catenin beta-1
P12830
E3 ligase component 		BindingDB:BDBM682666 Ki <20000 nM Uncertain DOI: 10.7270/Q2CC14ZD 1