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BDBM45472

E3L002603
Internal ID: BDB002603
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002603/BDB002603.sdf
Basic Properties
Compound ID
E3L002603
Internal ID
BDB002603
Molecular formula
C22H29N3O3
Molecular weight
383.492000
Exact mass
383.220892
XLogP
3.9346
TPSA
75.4400
HBA / HBD
4 / 1
Rotatable bonds
7
Heavy atoms / rings
28 / 3
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
GGASVRVMOZGIMT-UHFFFAOYSA-N
SMILES
CCC(C)(C(=O)NC1CCCCC1)N(Cc1ccco1)C(=O)c1ccccn1
Aliases
BDBM45472 (preferred) N-[1-(cyclohexylamino)-2-methyl-1-oxobutan-2-yl]-N-(2-furanylmethyl)-2-pyridinecarboxamide (source_name) BDBM45472 (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:BDBM45472 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM45472 Open - 10.7270/Q21G0JQS
PubChem CID3964693 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCC(C)(C(=O)NC1CCCCC1)N(Cc1ccco1)C(=O)c1ccccn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002603/BDB002603.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002603/BDB002603.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002603/BDB002603.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002603/BDB002603.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002603/BDB002603.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM45472 IC50 >50000 nM Low DOI: 10.7270/Q21G0JQS 1