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BDBM50099308

E3L045718
Internal ID: BDB045718
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB045718/BDB045718.sdf
Basic Properties
Compound ID
E3L045718
Internal ID
BDB045718
Molecular formula
C23H20ClNO
Molecular weight
361.872000
Exact mass
361.123342
XLogP
5.4429
TPSA
20.3100
HBA / HBD
2 / 0
Rotatable bonds
4
Heavy atoms / rings
26 / 4
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
IKZMLJRPGOEGAR-FCHUYYIVSA-N
SMILES
O=C(c1ccccc1)[C@@H]1CN(c2ccccc2)C[C@H]1c1ccc(Cl)cc1
Aliases
BDBM50099308 (preferred) [(3S,4R)-4-(4-Chloro-phenyl)-1-phenyl-pyrrolidin-3-yl]-phenyl-methanone (source_name) BDBM50099308 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P00748 F12
Coagulation factor XII		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50099308 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50099308 Open - 10.7270/Q21G0JQS
PubChem CID6558223 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(c1ccccc1)[C@@H]1CN(c2ccccc2)C[C@H]1c1ccc(Cl)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045718/BDB045718.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045718/BDB045718.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045718/BDB045718.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045718/BDB045718.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045718/BDB045718.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM50099308 IC50 >50000 nM Low DOI: 10.7270/Q21G0JQS 1