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BDBM682672

E3L034112
Internal ID: BDB034112
Activity data available Local docking-ready structure
Dock with P12830
Structure
/e3_file/ligand_db/generated/BDB034112/BDB034112.sdf
Basic Properties
Compound ID
E3L034112
Internal ID
BDB034112
Molecular formula
C33H37FN6O3
Molecular weight
584.696000
Exact mass
584.291117
XLogP
4.2029
TPSA
94.7500
HBA / HBD
7 / 3
Rotatable bonds
7
Heavy atoms / rings
43 / 7
Activity summary
Ki < 50000.00000000 nM
2 activity record(s) imported
InChIKey
WOFPWVHXAVXHJG-MHZLTWQESA-N
SMILES
O=C(c1ccc(O[C@H]2CCNC2)c(-c2ccc3nc[nH]c3c2)c1)N1CCC(Oc2cc(F)cc(N3CCNCC3)c2)CC1
Aliases
BDBM682672 (preferred) [3-(3H-benzimidazol-5-yl)-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-[4-(3-fluoro-5-piperazin-1-ylphenoxy)piperidin-1-yl]methanone (source_name) BDBM682672 (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:BDBM682672 medium
; target=Catenin beta-1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM682672 Open - 10.7270/Q2CC14ZD
PubChem CID166087318 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(-c2ccc3nc[nH]c3c2)c1)N1CCC(Oc2cc(F)cc(N3CCNCC3)c2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB034112/BDB034112.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB034112/BDB034112.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB034112/BDB034112.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB034112/BDB034112.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB034112/BDB034112.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Catenin beta-1
P12830
E3 ligase component 		BindingDB:BDBM682672 IC50 <50000 nM Uncertain DOI: 10.7270/Q2CC14ZD 1
Catenin beta-1
P12830
E3 ligase component 		BindingDB:BDBM682672 Ki <50000 nM Uncertain DOI: 10.7270/Q2CC14ZD 1