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N-(3-bromophenyl)-3-pyrrolidin-1-ylpropanamide

E3L002449
Internal ID: BDB002449
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002449/BDB002449.sdf
Basic Properties
Compound ID
E3L002449
Internal ID
BDB002449
Molecular formula
C13H17BrN2O
Molecular weight
297.196000
Exact mass
296.052425
XLogP
2.8735
TPSA
32.3400
HBA / HBD
2 / 1
Rotatable bonds
4
Heavy atoms / rings
17 / 2
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
WCPHOHCVISFQHF-UHFFFAOYSA-N
SMILES
O=C(CCN1CCCC1)Nc1cccc(Br)c1
Aliases
BDBM45318 (preferred) N-(3-bromophenyl)-3-pyrrolidin-1-ylpropanamide (source_name) BDBM45318 (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:BDBM45318 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM45318 Open - 10.7270/Q21G0JQS
PubChem CID660492 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(CCN1CCCC1)Nc1cccc(Br)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002449/BDB002449.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002449/BDB002449.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002449/BDB002449.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002449/BDB002449.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002449/BDB002449.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM45318 IC50 >50000 nM Low DOI: 10.7270/Q21G0JQS 1