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BDBM45374

E3L002505
Internal ID: BDB002505
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002505/BDB002505.sdf
Basic Properties
Compound ID
E3L002505
Internal ID
BDB002505
Molecular formula
C21H29N3O2
Molecular weight
355.482000
Exact mass
355.225977
XLogP
1.9520
TPSA
52.6500
HBA / HBD
3 / 1
Rotatable bonds
5
Heavy atoms / rings
26 / 4
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
PONUMWZQSDCKKP-UHFFFAOYSA-N
SMILES
O=C(NCCN1CCc2ccccc2C1)C1CC(=O)N(C2CCCC2)C1
Aliases
BDBM45374 (preferred) 1-cyclopentyl-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-5-oxo-3-pyrrolidinecarboxamide (source_name) BDBM45374 (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:BDBM45374 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM45374 Open - 10.7270/Q21G0JQS
PubChem CID3241136 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(NCCN1CCc2ccccc2C1)C1CC(=O)N(C2CCCC2)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002505/BDB002505.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002505/BDB002505.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002505/BDB002505.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002505/BDB002505.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002505/BDB002505.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM45374 IC50 >50000 nM Low DOI: 10.7270/Q21G0JQS 1