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BDBM32941

E3L001686
Internal ID: BDB001686
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB001686/BDB001686.sdf
Basic Properties
Compound ID
E3L001686
Internal ID
BDB001686
Molecular formula
C13H17ClN4O
Molecular weight
280.759000
Exact mass
280.109089
XLogP
2.9386
TPSA
65.5200
HBA / HBD
3 / 3
Rotatable bonds
1
Heavy atoms / rings
19 / 2
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
GQHCNTADKUIZFN-UHFFFAOYSA-N
SMILES
O=C(NNC1=NCCCCC1)Nc1cccc(Cl)c1
Aliases
BDBM32941 (preferred) 1-(3-chlorophenyl)-3-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)urea (source_name) BDBM32941 (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:BDBM32941 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM32941 Open - 10.7270/Q21G0JQS
PubChem CID2323773 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(NNC1=NCCCCC1)Nc1cccc(Cl)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001686/BDB001686.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001686/BDB001686.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001686/BDB001686.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001686/BDB001686.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001686/BDB001686.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM32941 IC50 >50000 nM Low DOI: 10.7270/Q21G0JQS 1