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BDBM682679

E3L034119
Internal ID: BDB034119
Activity data available Local docking-ready structure
Dock with P12830
Structure
/e3_file/ligand_db/generated/BDB034119/BDB034119.sdf
Basic Properties
Compound ID
E3L034119
Internal ID
BDB034119
Molecular formula
C34H46FN5O5
Molecular weight
623.770000
Exact mass
623.348298
XLogP
2.7464
TPSA
106.6100
HBA / HBD
8 / 3
Rotatable bonds
8
Heavy atoms / rings
45 / 6
Activity summary
IC50 < 50000.00000000 nM
2 activity record(s) imported
InChIKey
DGJBVLGGSOBXJL-IZCXSWDTSA-N
SMILES
CC(O)C(=O)N1CCC(c2cc(C(=O)N3CCC(Oc4cc(F)cc(N5CCNCC5)c4)CC3)ccc2O[C@H]2CCNC2)CC1
Aliases
BDBM682679 (preferred) 1-[4-[5-[4-(3-fluoro-5-piperazin-1-ylphenoxy)piperidine-1-carbonyl]-2-[(3S)-pyrrolidin-3-yl]oxyphenyl]piperidin-1-yl]-2-hydroxypropan-1-one (source_name) BDBM682679 (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:BDBM682679 medium
; target=Catenin beta-1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM682679 Open - 10.7270/Q2CC14ZD
PubChem CID166087273 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(O)C(=O)N1CCC(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/BDB034119/BDB034119.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB034119/BDB034119.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB034119/BDB034119.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB034119/BDB034119.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB034119/BDB034119.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Catenin beta-1
P12830
E3 ligase component 		BindingDB:BDBM682679 IC50 <50000 nM Uncertain DOI: 10.7270/Q2CC14ZD 1
Catenin beta-1
P12830
E3 ligase component 		BindingDB:BDBM682679 Ki <50000 nM Uncertain DOI: 10.7270/Q2CC14ZD 1