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US20240059691, Example 4459

E3L032508
Internal ID: BDB032508
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB032508/BDB032508.sdf
Basic Properties
Compound ID
E3L032508
Internal ID
BDB032508
Molecular formula
C20H25N5O
Molecular weight
351.454000
Exact mass
351.205910
XLogP
3.2906
TPSA
66.0700
HBA / HBD
5 / 2
Rotatable bonds
6
Heavy atoms / rings
26 / 4
Activity summary
IC50 unknown 25000.00000000 nM
1 activity record(s) imported
InChIKey
JYTMJESYCLLJDR-UHFFFAOYSA-N
SMILES
CN1CCC(COc2cc(CNc3ccnc4[nH]ccc34)ccn2)CC1
Aliases
BDBM652739 (preferred) US20240059691, Example 4459 (source_name) BDBM652739 (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:BDBM652739 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM652739 Open - 10.7270/Q2NG4VVD
PubChem CID171362845 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN1CCC(COc2cc(CNc3ccnc4[nH]ccc34)ccn2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB032508/BDB032508.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB032508/BDB032508.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB032508/BDB032508.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB032508/BDB032508.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB032508/BDB032508.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM652739 IC50 25000 nM Low DOI: 10.7270/Q2NG4VVD 1