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US11312723, Example 162

E3L025484
Internal ID: BDB025484
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB025484/BDB025484.sdf
Basic Properties
Compound ID
E3L025484
Internal ID
BDB025484
Molecular formula
C18H22ClN5O
Molecular weight
359.861000
Exact mass
359.151288
XLogP
2.7363
TPSA
76.1800
HBA / HBD
5 / 2
Rotatable bonds
2
Heavy atoms / rings
25 / 4
Activity summary
IC50 unknown 21000.00000000 nM
1 activity record(s) imported
InChIKey
LPGKDPVOOUCOCU-UHFFFAOYSA-N
SMILES
CCN1CCc2c(N)nn(C(=O)C3CCNc4ccc(Cl)cc43)c2C1
Aliases
BDBM551991 (preferred) US11312723, Example 162 (source_name) BDBM551991 (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:BDBM551991 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM551991 Open - 10.7270/Q2XK8JRC
PubChem CID148387134 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCN1CCc2c(N)nn(C(=O)C3CCNc4ccc(Cl)cc43)c2C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB025484/BDB025484.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB025484/BDB025484.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB025484/BDB025484.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB025484/BDB025484.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB025484/BDB025484.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM551991 IC50 21000 nM Low DOI: 10.7270/Q2XK8JRC 1