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US20240059691, Example 2214

E3L032405
Internal ID: BDB032405
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB032405/BDB032405.sdf
Basic Properties
Compound ID
E3L032405
Internal ID
BDB032405
Molecular formula
C26H31ClFN5
Molecular weight
468.020000
Exact mass
467.225202
XLogP
4.9310
TPSA
57.4200
HBA / HBD
5 / 2
Rotatable bonds
7
Heavy atoms / rings
33 / 5
Activity summary
IC50 unknown 650.00000000 nM
1 activity record(s) imported
InChIKey
HDPSRBDROYEPJE-NHCUHLMSSA-N
SMILES
CC(C)N1C[C@H]2C[C@@H]1CN2CCc1ccc(CNc2ccc3c(N)ncc(Cl)c3c2)c(F)c1
Aliases
BDBM652634 (preferred) US20240059691, Example 2214 (source_name) BDBM652634 (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:BDBM652634 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM652634 Open - 10.7270/Q2NG4VVD
PubChem CID171362782 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)N1C[C@H]2C[C@@H]1CN2CCc1ccc(CNc2ccc3c(N)ncc(Cl)c3c2)c(F)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB032405/BDB032405.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB032405/BDB032405.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB032405/BDB032405.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB032405/BDB032405.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB032405/BDB032405.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM652634 IC50 650 nM Moderate DOI: 10.7270/Q2NG4VVD 1