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BDBM682696

E3L034136
Internal ID: BDB034136
Activity data available Local docking-ready structure
Dock with P12830
Structure
/e3_file/ligand_db/generated/BDB034136/BDB034136.sdf
Basic Properties
Compound ID
E3L034136
Internal ID
BDB034136
Molecular formula
C37H52N4O5
Molecular weight
632.846000
Exact mass
632.393771
XLogP
5.5386
TPSA
103.3700
HBA / HBD
7 / 3
Rotatable bonds
8
Heavy atoms / rings
46 / 6
Activity summary
Ki unknown 84000.00000000 nM
2 activity record(s) imported
InChIKey
JJVOIXUVDMVTFG-PLAQUJHSSA-N
SMILES
CC(C)(C)C1CCC(c2cc(C(=O)N3CCC(Oc4cc(N5CCNCC5)ccc4C(=O)O)CC3)ccc2O[C@H]2CCNC2)CC1
Aliases
BDBM682696 (preferred) 2-[1-[3-(4-tert-butylcyclohexyl)-4-[(3S)-pyrrolidin-3-yl]oxybenzoyl]piperidin-4-yl]oxy-4-piperazin-1-ylbenzoic acid (source_name) BDBM682696 (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:BDBM682696 medium
; target=Catenin beta-1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM682696 Open - 10.7270/Q2CC14ZD
PubChem CID166087436 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(=O)O)CC3)ccc2O[C@H]2CCNC2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB034136/BDB034136.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB034136/BDB034136.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB034136/BDB034136.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB034136/BDB034136.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB034136/BDB034136.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Catenin beta-1
P12830
E3 ligase component 		BindingDB:BDBM682696 IC50 100000 nM Low DOI: 10.7270/Q2CC14ZD 1
Catenin beta-1
P12830
E3 ligase component 		BindingDB:BDBM682696 Ki 84000 nM Low DOI: 10.7270/Q2CC14ZD 1