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BDBM682660

E3L034100
Internal ID: BDB034100
Activity data available Local docking-ready structure
Dock with P12830
Structure
/e3_file/ligand_db/generated/BDB034100/BDB034100.sdf
Basic Properties
Compound ID
E3L034100
Internal ID
BDB034100
Molecular formula
C34H45FN4O3
Molecular weight
576.757000
Exact mass
576.347570
XLogP
4.9533
TPSA
66.0700
HBA / HBD
6 / 2
Rotatable bonds
7
Heavy atoms / rings
42 / 7
Activity summary
Ki > 84000.00000000 nM
2 activity record(s) imported
InChIKey
ZKPQVMMRDYGEDG-MWSYKCOMSA-N
SMILES
O=C(c1ccc(O[C@H]2CCNC2)c(C2CCCCC2)c1)N1CCC(Oc2cc(F)cc(N3C[C@H]4CNC[C@H]4C3)c2)CC1
Aliases
BDBM682660 (preferred) [4-[3-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-5-fluorophenoxy]piperidin-1-yl]-[3-cyclohexyl-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]methanone (source_name) BDBM682660 (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:BDBM682660 medium
; target=Catenin beta-1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM682660 Open - 10.7270/Q2CC14ZD
PubChem CID171346057 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(C2CCCCC2)c1)N1CCC(Oc2cc(F)cc(N3C[C@H]4CNC[C@H]4C3)c2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB034100/BDB034100.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB034100/BDB034100.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB034100/BDB034100.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB034100/BDB034100.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB034100/BDB034100.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Catenin beta-1
P12830
E3 ligase component 		BindingDB:BDBM682660 IC50 >100000 nM Low DOI: 10.7270/Q2CC14ZD 1
Catenin beta-1
P12830
E3 ligase component 		BindingDB:BDBM682660 Ki >84000 nM Low DOI: 10.7270/Q2CC14ZD 1