< Back to small molecule database

BDBM682687

E3L034127
Internal ID: BDB034127
Activity data available Local docking-ready structure
Dock with P12830
Structure
/e3_file/ligand_db/generated/BDB034127/BDB034127.sdf
Basic Properties
Compound ID
E3L034127
Internal ID
BDB034127
Molecular formula
C37H51F3N4O3
Molecular weight
656.834000
Exact mass
656.391326
XLogP
6.8592
TPSA
66.0700
HBA / HBD
6 / 2
Rotatable bonds
7
Heavy atoms / rings
47 / 6
Activity summary
Ki < 5000.00000000 nM
2 activity record(s) imported
InChIKey
DDSUUGNIGXLDLH-IWDREJCQSA-N
SMILES
CC(C)(C)C1CCC(c2cc(C(=O)N3CCC(Oc4cc(N5CCNCC5)cc(C(F)(F)F)c4)CC3)ccc2O[C@H]2CCNC2)CC1
Aliases
BDBM682687 (preferred) [3-(4-tert-butylcyclohexyl)-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-[4-[3-piperazin-1-yl-5-(trifluoromethyl)phenoxy]piperidin-1-yl]methanone (source_name) BDBM682687 (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:BDBM682687 medium
; target=Catenin beta-1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM682687 Open - 10.7270/Q2CC14ZD
PubChem CID166087359 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)(C)C1CCC(c2cc(C(=O)N3CCC(Oc4cc(N5CCNCC5)cc(C(F)(F)F)c4)CC3)ccc2O[C@H]2CCNC2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB034127/BDB034127.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB034127/BDB034127.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB034127/BDB034127.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB034127/BDB034127.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB034127/BDB034127.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Catenin beta-1
P12830
E3 ligase component 		BindingDB:BDBM682687 IC50 <5000 nM Uncertain DOI: 10.7270/Q2CC14ZD 1
Catenin beta-1
P12830
E3 ligase component 		BindingDB:BDBM682687 Ki <5000 nM Uncertain DOI: 10.7270/Q2CC14ZD 1