< Back to small molecule database

BDBM682668

E3L034108
Internal ID: BDB034108
Activity data available Local docking-ready structure
Dock with P12830
Structure
/e3_file/ligand_db/generated/BDB034108/BDB034108.sdf
Basic Properties
Compound ID
E3L034108
Internal ID
BDB034108
Molecular formula
C36H39FN4O3
Molecular weight
594.731000
Exact mass
594.300619
XLogP
5.4798
TPSA
66.0700
HBA / HBD
6 / 2
Rotatable bonds
7
Heavy atoms / rings
44 / 7
Activity summary
IC50 < 5000.00000000 nM
2 activity record(s) imported
InChIKey
XOYAJLOFRHFKQB-YTTGMZPUSA-N
SMILES
O=C(c1ccc(O[C@H]2CCNC2)c(-c2ccc3ccccc3c2)c1)N1CCC(Oc2cc(F)cc(N3CCNCC3)c2)CC1
Aliases
BDBM682668 (preferred) [4-(3-fluoro-5-piperazin-1-ylphenoxy)piperidin-1-yl]-[3-naphthalen-2-yl-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]methanone (source_name) BDBM682668 (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:BDBM682668 medium
; target=Catenin beta-1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM682668 Open - 10.7270/Q2CC14ZD
PubChem CID166087372 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(c1ccc(O[C@H]2CCNC2)c(-c2ccc3ccccc3c2)c1)N1CCC(Oc2cc(F)cc(N3CCNCC3)c2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB034108/BDB034108.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB034108/BDB034108.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB034108/BDB034108.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB034108/BDB034108.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB034108/BDB034108.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Catenin beta-1
P12830
E3 ligase component 		BindingDB:BDBM682668 IC50 <5000 nM Uncertain DOI: 10.7270/Q2CC14ZD 1
Catenin beta-1
P12830
E3 ligase component 		BindingDB:BDBM682668 Ki <5000 nM Uncertain DOI: 10.7270/Q2CC14ZD 1