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BDBM682674

E3L034114
Internal ID: BDB034114
Activity data available Local docking-ready structure
Dock with P12830
Structure
/e3_file/ligand_db/generated/BDB034114/BDB034114.sdf
Basic Properties
Compound ID
E3L034114
Internal ID
BDB034114
Molecular formula
C33H42F4N4O3
Molecular weight
618.716000
Exact mass
618.319304
XLogP
5.4957
TPSA
66.0700
HBA / HBD
6 / 2
Rotatable bonds
7
Heavy atoms / rings
44 / 6
Activity summary
Ki < 20000.00000000 nM
2 activity record(s) imported
InChIKey
XHNAKAIMMQAAQF-WWGLSMKPSA-N
SMILES
O=C(c1ccc(O[C@H]2CCNC2)c(C2CCC(C(F)(F)F)CC2)c1)N1CCC(Oc2cc(F)cc(N3CCNCC3)c2)CC1
Aliases
BDBM682674 (preferred) [4-(3-fluoro-5-piperazin-1-ylphenoxy)piperidin-1-yl]-[4-[(3S)-pyrrolidin-3-yl]oxy-3-[4-(trifluoromethyl)cyclohexyl]phenyl]methanone (source_name) BDBM682674 (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:BDBM682674 medium
; target=Catenin beta-1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM682674 Open - 10.7270/Q2CC14ZD
PubChem CID166087338 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(C2CCC(C(F)(F)F)CC2)c1)N1CCC(Oc2cc(F)cc(N3CCNCC3)c2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB034114/BDB034114.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB034114/BDB034114.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB034114/BDB034114.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB034114/BDB034114.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB034114/BDB034114.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Catenin beta-1
P12830
E3 ligase component 		BindingDB:BDBM682674 IC50 <20000 nM Uncertain DOI: 10.7270/Q2CC14ZD 1
Catenin beta-1
P12830
E3 ligase component 		BindingDB:BDBM682674 Ki <20000 nM Uncertain DOI: 10.7270/Q2CC14ZD 1