< Back to small molecule database

BDBM682699

E3L034139
Internal ID: BDB034139
Activity data available Local docking-ready structure
Dock with P12830
Structure
/e3_file/ligand_db/generated/BDB034139/BDB034139.sdf
Basic Properties
Compound ID
E3L034139
Internal ID
BDB034139
Molecular formula
C39H57N5O4
Molecular weight
659.916000
Exact mass
659.441055
XLogP
5.5422
TPSA
86.3800
HBA / HBD
7 / 2
Rotatable bonds
8
Heavy atoms / rings
48 / 6
Activity summary
Ki unknown 81000.00000000 nM
2 activity record(s) imported
InChIKey
AKGZQLRCBRPFJM-GHIDTHINSA-N
SMILES
CN(C)C(=O)c1ccc(N2CCNCC2)cc1OC1CCN(C(=O)c2ccc(O[C@H]3CCNC3)c(C3CCC(C(C)(C)C)CC3)c2)CC1
Aliases
BDBM682699 (preferred) 2-[1-[3-(4-tert-butylcyclohexyl)-4-[(3S)-pyrrolidin-3-yl]oxybenzoyl]piperidin-4-yl]oxy-N,N-dimethyl-4-piperazin-1-ylbenzamide (source_name) BDBM682699 (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:BDBM682699 medium
; target=Catenin beta-1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM682699 Open - 10.7270/Q2CC14ZD
PubChem CID166087402 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(C)C(=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/BDB034139/BDB034139.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB034139/BDB034139.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB034139/BDB034139.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB034139/BDB034139.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB034139/BDB034139.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Catenin beta-1
P12830
E3 ligase component 		BindingDB:BDBM682699 IC50 100000 nM Low DOI: 10.7270/Q2CC14ZD 1
Catenin beta-1
P12830
E3 ligase component 		BindingDB:BDBM682699 Ki 81000 nM Low DOI: 10.7270/Q2CC14ZD 1