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BDBM682677

E3L034117
Internal ID: BDB034117
Activity data available Local docking-ready structure
Dock with P12830
Structure
/e3_file/ligand_db/generated/BDB034117/BDB034117.sdf
Basic Properties
Compound ID
E3L034117
Internal ID
BDB034117
Molecular formula
C35H46FN5O4
Molecular weight
619.782000
Exact mass
619.353383
XLogP
3.7756
TPSA
86.3800
HBA / HBD
7 / 2
Rotatable bonds
8
Heavy atoms / rings
45 / 7
Activity summary
Ki < 50000.00000000 nM
2 activity record(s) imported
InChIKey
IJYSMRIQFUMJLP-PMERELPUSA-N
SMILES
O=C(c1ccc(O[C@H]2CCNC2)c(C2CCN(C(=O)C3CC3)CC2)c1)N1CCC(Oc2cc(F)cc(N3CCNCC3)c2)CC1
Aliases
BDBM682677 (preferred) cyclopropyl-[4-[5-[4-(3-fluoro-5-piperazin-1-ylphenoxy)piperidine-1-carbonyl]-2-[(3S)-pyrrolidin-3-yl]oxyphenyl]piperidin-1-yl]methanone (source_name) BDBM682677 (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:BDBM682677 medium
; target=Catenin beta-1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM682677 Open - 10.7270/Q2CC14ZD
PubChem CID166087446 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(c1ccc(O[C@H]2CCNC2)c(C2CCN(C(=O)C3CC3)CC2)c1)N1CCC(Oc2cc(F)cc(N3CCNCC3)c2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB034117/BDB034117.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB034117/BDB034117.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB034117/BDB034117.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB034117/BDB034117.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB034117/BDB034117.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Catenin beta-1
P12830
E3 ligase component 		BindingDB:BDBM682677 IC50 <50000 nM Uncertain DOI: 10.7270/Q2CC14ZD 1
Catenin beta-1
P12830
E3 ligase component 		BindingDB:BDBM682677 Ki <50000 nM Uncertain DOI: 10.7270/Q2CC14ZD 1