< Back to small molecule database

BDBM682698

E3L034138
Internal ID: BDB034138
Activity data available Local docking-ready structure
Dock with P12830
Structure
/e3_file/ligand_db/generated/BDB034138/BDB034138.sdf
Basic Properties
Compound ID
E3L034138
Internal ID
BDB034138
Molecular formula
C38H55N5O4
Molecular weight
645.889000
Exact mass
645.425405
XLogP
5.2000
TPSA
95.1700
HBA / HBD
7 / 3
Rotatable bonds
8
Heavy atoms / rings
47 / 6
Activity summary
Ki < 50000.00000000 nM
2 activity record(s) imported
InChIKey
WLBYRAHGLNYMGD-ZFHIVFBUSA-N
SMILES
CNC(=O)c1ccc(N2CCNCC2)cc1OC1CCN(C(=O)c2ccc(O[C@H]3CCNC3)c(C3CCC(C(C)(C)C)CC3)c2)CC1
Aliases
BDBM682698 (preferred) 2-[1-[3-(4-tert-butylcyclohexyl)-4-[(3S)-pyrrolidin-3-yl]oxybenzoyl]piperidin-4-yl]oxy-N-methyl-4-piperazin-1-ylbenzamide (source_name) BDBM682698 (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:BDBM682698 medium
; target=Catenin beta-1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM682698 Open - 10.7270/Q2CC14ZD
PubChem CID166087411 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNC(=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/BDB034138/BDB034138.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB034138/BDB034138.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB034138/BDB034138.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB034138/BDB034138.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB034138/BDB034138.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Catenin beta-1
P12830
E3 ligase component 		BindingDB:BDBM682698 IC50 <50000 nM Uncertain DOI: 10.7270/Q2CC14ZD 1
Catenin beta-1
P12830
E3 ligase component 		BindingDB:BDBM682698 Ki <50000 nM Uncertain DOI: 10.7270/Q2CC14ZD 1