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US20240059691, Example 1313

E3L032344
Internal ID: BDB032344
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB032344/BDB032344.sdf
Basic Properties
Compound ID
E3L032344
Internal ID
BDB032344
Molecular formula
C20H18ClF3N8
Molecular weight
462.867000
Exact mass
462.129505
XLogP
4.1623
TPSA
87.5500
HBA / HBD
6 / 2
Rotatable bonds
4
Heavy atoms / rings
32 / 5
Activity summary
IC50 unknown 200.00000000 nM
1 activity record(s) imported
InChIKey
IPMBKJBCZMJJID-UHFFFAOYSA-N
SMILES
Cc1cc(N2CCn3c(nnc3C(F)(F)F)C2)ncc1CNc1ccnc2[nH]c(Cl)cc12
Aliases
BDBM652573 (preferred) US20240059691, Example 1313 (source_name) BDBM652573 (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:BDBM652573 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM652573 Open - 10.7270/Q2NG4VVD
PubChem CID163390400 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(N2CCn3c(nnc3C(F)(F)F)C2)ncc1CNc1ccnc2[nH]c(Cl)cc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB032344/BDB032344.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB032344/BDB032344.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB032344/BDB032344.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB032344/BDB032344.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB032344/BDB032344.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM652573 IC50 200 nM Moderate DOI: 10.7270/Q2NG4VVD 1