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US20240059691, Example 4434

E3L032488
Internal ID: BDB032488
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB032488/BDB032488.sdf
Basic Properties
Compound ID
E3L032488
Internal ID
BDB032488
Molecular formula
C26H27N5
Molecular weight
409.537000
Exact mass
409.226646
XLogP
5.0869
TPSA
67.0700
HBA / HBD
5 / 2
Rotatable bonds
6
Heavy atoms / rings
31 / 5
Activity summary
IC50 unknown 200.00000000 nM
2 activity record(s) imported
InChIKey
RJQLFWVERDFMFU-UHFFFAOYSA-N
SMILES
Nc1nccc2cc(NCc3ccnc(-c4cccc(CN5CCCC5)c4)c3)ccc12
Aliases
BDBM652719 (preferred) US20240059691, Example 4434 (source_name) BDBM652719 (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:BDBM652719 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM652719 Open - 10.7270/Q2NG4VVD
PubChem CID170928378 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Nc1nccc2cc(NCc3ccnc(-c4cccc(CN5CCCC5)c4)c3)ccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB032488/BDB032488.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB032488/BDB032488.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB032488/BDB032488.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB032488/BDB032488.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB032488/BDB032488.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM652719 IC50 200 nM Moderate DOI: 10.7270/Q2NG4VVD 1
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM652719 IC50 2000 nM Low DOI: 10.7270/Q2NG4VVD 1