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BDBM682662

E3L034102
Internal ID: BDB034102
Activity data available Local docking-ready structure
Dock with P12830
Structure
/e3_file/ligand_db/generated/BDB034102/BDB034102.sdf
Basic Properties
Compound ID
E3L034102
Internal ID
BDB034102
Molecular formula
C33H45FN4O3
Molecular weight
564.746000
Exact mass
564.347570
XLogP
5.0974
TPSA
66.0700
HBA / HBD
6 / 2
Rotatable bonds
7
Heavy atoms / rings
41 / 6
Activity summary
Ki > 84000.00000000 nM
2 activity record(s) imported
InChIKey
HNQIVJZMKJUQQB-UHFFFAOYSA-N
SMILES
O=C(c1ccc(OC2CCNCC2)c(C2CCCCC2)c1)N1CCC(Oc2cc(F)cc(N3CCNCC3)c2)CC1
Aliases
BDBM682662 (preferred) (3-Cyclohexyl-4-piperidin-4-yloxyphenyl)-[4-(3-fluoro-5-piperazin-1-ylphenoxy)piperidin-1-yl]methanone (source_name) BDBM682662 (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:BDBM682662 medium
; target=Catenin beta-1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM682662 Open - 10.7270/Q2CC14ZD
PubChem CID166087261 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(c1ccc(OC2CCNCC2)c(C2CCCCC2)c1)N1CCC(Oc2cc(F)cc(N3CCNCC3)c2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB034102/BDB034102.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB034102/BDB034102.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB034102/BDB034102.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB034102/BDB034102.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB034102/BDB034102.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Catenin beta-1
P12830
E3 ligase component 		BindingDB:BDBM682662 IC50 >100000 nM Low DOI: 10.7270/Q2CC14ZD 1
Catenin beta-1
P12830
E3 ligase component 		BindingDB:BDBM682662 Ki >84000 nM Low DOI: 10.7270/Q2CC14ZD 1