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BDBM682695

E3L034135
Internal ID: BDB034135
Activity data available Local docking-ready structure
Dock with P12830
Structure
/e3_file/ligand_db/generated/BDB034135/BDB034135.sdf
Basic Properties
Compound ID
E3L034135
Internal ID
BDB034135
Molecular formula
C38H54N4O5
Molecular weight
646.873000
Exact mass
646.409421
XLogP
5.6270
TPSA
92.3700
HBA / HBD
8 / 2
Rotatable bonds
8
Heavy atoms / rings
47 / 6
Activity summary
Ki unknown 14000.00000000 nM
2 activity record(s) imported
InChIKey
VIYASZPPPWIMRD-ZFHIVFBUSA-N
SMILES
COC(=O)c1ccc(N2CCNCC2)cc1OC1CCN(C(=O)c2ccc(O[C@H]3CCNC3)c(C3CCC(C(C)(C)C)CC3)c2)CC1
Aliases
BDBM682695 (preferred) methyl 2-[1-[3-(4-tert-butylcyclohexyl)-4-[(3S)-pyrrolidin-3-yl]oxybenzoyl]piperidin-4-yl]oxy-4-piperazin-1-ylbenzoate (source_name) BDBM682695 (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:BDBM682695 medium
; target=Catenin beta-1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM682695 Open - 10.7270/Q2CC14ZD
PubChem CID166087227 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC(=O)c1ccc(N2CCNCC2)cc1OC1CCN(C(=O)c2ccc(O[C@H]3CCNC3)c(C3CCC(C(C)(C)C)CC3)c2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB034135/BDB034135.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB034135/BDB034135.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB034135/BDB034135.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB034135/BDB034135.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB034135/BDB034135.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Catenin beta-1
P12830
E3 ligase component 		BindingDB:BDBM682695 IC50 17000 nM Low DOI: 10.7270/Q2CC14ZD 1
Catenin beta-1
P12830
E3 ligase component 		BindingDB:BDBM682695 Ki 14000 nM Low DOI: 10.7270/Q2CC14ZD 1