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BDBM682693

E3L034133
Internal ID: BDB034133
Activity data available Local docking-ready structure
Dock with P12830
Structure
/e3_file/ligand_db/generated/BDB034133/BDB034133.sdf
Basic Properties
Compound ID
E3L034133
Internal ID
BDB034133
Molecular formula
C37H51N5O3
Molecular weight
613.847000
Exact mass
613.399190
XLogP
5.7121
TPSA
89.8600
HBA / HBD
7 / 2
Rotatable bonds
7
Heavy atoms / rings
45 / 6
Activity summary
Ki < 2000.00000000 nM
2 activity record(s) imported
InChIKey
QQTSKTWBOQEFNY-AXSBVJMCSA-N
SMILES
CC(C)(C)C1CCC(c2cc(C(=O)N3CCC(Oc4cc(N5CCNCC5)ccc4C#N)CC3)ccc2O[C@H]2CCNC2)CC1
Aliases
BDBM682693 (preferred) 2-[1-[3-(4-tert-butylcyclohexyl)-4-[(3S)-pyrrolidin-3-yl]oxybenzoyl]piperidin-4-yl]oxy-4-piperazin-1-ylbenzonitrile (source_name) BDBM682693 (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:BDBM682693 medium
; target=Catenin beta-1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM682693 Open - 10.7270/Q2CC14ZD
PubChem CID166087213 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)ccc4C#N)CC3)ccc2O[C@H]2CCNC2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB034133/BDB034133.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB034133/BDB034133.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB034133/BDB034133.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB034133/BDB034133.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB034133/BDB034133.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Catenin beta-1
P12830
E3 ligase component 		BindingDB:BDBM682693 IC50 <2000 nM Uncertain DOI: 10.7270/Q2CC14ZD 1
Catenin beta-1
P12830
E3 ligase component 		BindingDB:BDBM682693 Ki <2000 nM Uncertain DOI: 10.7270/Q2CC14ZD 1