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BDBM45657

E3L002787
Internal ID: BDB002787
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002787/BDB002787.sdf
Basic Properties
Compound ID
E3L002787
Internal ID
BDB002787
Molecular formula
C31H35N5O3S
Molecular weight
557.720000
Exact mass
557.246061
XLogP
4.5792
TPSA
95.5000
HBA / HBD
6 / 1
Rotatable bonds
9
Heavy atoms / rings
40 / 5
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
RJWIXZYMUAWTFI-UHFFFAOYSA-N
SMILES
CC1CCN(S(=O)(=O)c2ccc3nc(-c4ccccn4)cc(C(=O)NCCN(C)Cc4ccccc4)c3c2)CC1
Aliases
BDBM45657 (preferred) N-{2-[benzyl(methyl)amino]ethyl}-6-[(4-methylpiperidin-1-yl)sulfonyl]-2-pyridin-2-ylquinoline-4-carboxamide (source_name) BDBM45657 (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:BDBM45657 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM45657 Open - 10.7270/Q21G0JQS
PubChem CID16195594 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC1CCN(S(=O)(=O)c2ccc3nc(-c4ccccn4)cc(C(=O)NCCN(C)Cc4ccccc4)c3c2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002787/BDB002787.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002787/BDB002787.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002787/BDB002787.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002787/BDB002787.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002787/BDB002787.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM45657 IC50 >50000 nM Low DOI: 10.7270/Q21G0JQS 1