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BDBM682680

E3L034120
Internal ID: BDB034120
Activity data available Local docking-ready structure
Dock with P12830
Structure
/e3_file/ligand_db/generated/BDB034120/BDB034120.sdf
Basic Properties
Compound ID
E3L034120
Internal ID
BDB034120
Molecular formula
C36H50FN5O4
Molecular weight
635.825000
Exact mass
635.384683
XLogP
4.4117
TPSA
86.3800
HBA / HBD
7 / 2
Rotatable bonds
7
Heavy atoms / rings
46 / 6
Activity summary
Ki unknown 84000.00000000 nM
2 activity record(s) imported
InChIKey
ODEDFWVPEIZNQQ-PMERELPUSA-N
SMILES
CC(C)(C)C(=O)N1CCC(c2cc(C(=O)N3CCC(Oc4cc(F)cc(N5CCNCC5)c4)CC3)ccc2O[C@H]2CCNC2)CC1
Aliases
BDBM682680 (preferred) 1-[4-[5-[4-(3-fluoro-5-piperazin-1-ylphenoxy)piperidine-1-carbonyl]-2-[(3S)-pyrrolidin-3-yl]oxyphenyl]piperidin-1-yl]-2,2-dimethylpropan-1-one (source_name) BDBM682680 (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:BDBM682680 medium
; target=Catenin beta-1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM682680 Open - 10.7270/Q2CC14ZD
PubChem CID166087427 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)(C)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/BDB034120/BDB034120.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB034120/BDB034120.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB034120/BDB034120.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB034120/BDB034120.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB034120/BDB034120.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Catenin beta-1
P12830
E3 ligase component 		BindingDB:BDBM682680 IC50 100000 nM Low DOI: 10.7270/Q2CC14ZD 1
Catenin beta-1
P12830
E3 ligase component 		BindingDB:BDBM682680 Ki 84000 nM Low DOI: 10.7270/Q2CC14ZD 1