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BDBM682685

E3L034125
Internal ID: BDB034125
Activity data available Local docking-ready structure
Dock with P12830
Structure
/e3_file/ligand_db/generated/BDB034125/BDB034125.sdf
Basic Properties
Compound ID
E3L034125
Internal ID
BDB034125
Molecular formula
C34H48FN5O4
Molecular weight
609.787000
Exact mass
609.369033
XLogP
3.6469
TPSA
89.5400
HBA / HBD
8 / 3
Rotatable bonds
8
Heavy atoms / rings
44 / 6
Activity summary
Ki < 50000.00000000 nM
2 activity record(s) imported
InChIKey
VYXAWGBUUYUWFY-LJAQVGFWSA-N
SMILES
CC(C)(O)C1CCN(c2cc(C(=O)N3CCC(Oc4cc(F)cc(N5CCNCC5)c4)CC3)ccc2O[C@H]2CCNC2)CC1
Aliases
BDBM682685 (preferred) [4-(3-fluoro-5-piperazin-1-ylphenoxy)piperidin-1-yl]-[3-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]methanone (source_name) BDBM682685 (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:BDBM682685 medium
; target=Catenin beta-1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM682685 Open - 10.7270/Q2CC14ZD
PubChem CID172055913 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)(O)C1CCN(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/BDB034125/BDB034125.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB034125/BDB034125.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB034125/BDB034125.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB034125/BDB034125.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB034125/BDB034125.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Catenin beta-1
P12830
E3 ligase component 		BindingDB:BDBM682685 IC50 <50000 nM Uncertain DOI: 10.7270/Q2CC14ZD 1
Catenin beta-1
P12830
E3 ligase component 		BindingDB:BDBM682685 Ki <50000 nM Uncertain DOI: 10.7270/Q2CC14ZD 1