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US20240059691, Example 1314

E3L032345
Internal ID: BDB032345
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB032345/BDB032345.sdf
Basic Properties
Compound ID
E3L032345
Internal ID
BDB032345
Molecular formula
C21H20ClF3N8
Molecular weight
476.894000
Exact mass
476.145155
XLogP
4.7233
TPSA
87.5500
HBA / HBD
6 / 2
Rotatable bonds
4
Heavy atoms / rings
33 / 5
Activity summary
IC50 unknown 55.00000000 nM
1 activity record(s) imported
InChIKey
CBWMWWWCCMJVQL-UHFFFAOYSA-N
SMILES
Cc1cc(N2CCn3c(nnc3C(F)(F)F)C2C)ncc1CNc1ccnc2[nH]c(Cl)cc12
Aliases
BDBM652574 (preferred) US20240059691, Example 1314 (source_name) BDBM652574 (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:BDBM652574 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM652574 Open - 10.7270/Q2NG4VVD
PubChem CID163390201 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(N2CCn3c(nnc3C(F)(F)F)C2C)ncc1CNc1ccnc2[nH]c(Cl)cc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB032345/BDB032345.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB032345/BDB032345.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB032345/BDB032345.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB032345/BDB032345.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB032345/BDB032345.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM652574 IC50 55 nM High DOI: 10.7270/Q2NG4VVD 1