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US20240059691, Example 1262

E3L032301
Internal ID: BDB032301
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB032301/BDB032301.sdf
Basic Properties
Compound ID
E3L032301
Internal ID
BDB032301
Molecular formula
C22H25ClF3N5
Molecular weight
451.924000
Exact mass
451.175058
XLogP
5.6009
TPSA
55.9800
HBA / HBD
4 / 3
Rotatable bonds
6
Heavy atoms / rings
31 / 4
Activity summary
IC50 unknown 2000.00000000 nM
1 activity record(s) imported
InChIKey
LVUOLQMVRZXWQL-UHFFFAOYSA-N
SMILES
CN1CCC(CNc2ccc(CNc3cc(C(F)(F)F)cc4[nH]c(Cl)cc34)cn2)CC1
Aliases
BDBM652529 (preferred) US20240059691, Example 1262 (source_name) BDBM652529 (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:BDBM652529 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM652529 Open - 10.7270/Q2NG4VVD
PubChem CID171362713 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN1CCC(CNc2ccc(CNc3cc(C(F)(F)F)cc4[nH]c(Cl)cc34)cn2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB032301/BDB032301.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB032301/BDB032301.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB032301/BDB032301.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB032301/BDB032301.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB032301/BDB032301.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM652529 IC50 2000 nM Low DOI: 10.7270/Q2NG4VVD 1