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US20240059691, Example 1185

E3L032262
Internal ID: BDB032262
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB032262/BDB032262.sdf
Basic Properties
Compound ID
E3L032262
Internal ID
BDB032262
Molecular formula
C20H18ClF2N7
Molecular weight
429.862000
Exact mass
429.128028
XLogP
4.8370
TPSA
84.8900
HBA / HBD
6 / 2
Rotatable bonds
6
Heavy atoms / rings
30 / 4
Activity summary
IC50 unknown 25000.00000000 nM
1 activity record(s) imported
InChIKey
OYVCWOTWAAYBLZ-UHFFFAOYSA-N
SMILES
CN(c1ccc(CNc2ccc3c(N)ncc(Cl)c3c2)cn1)c1nccn1C(F)F
Aliases
BDBM652490 (preferred) US20240059691, Example 1185 (source_name) BDBM652490 (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:BDBM652490 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM652490 Open - 10.7270/Q2NG4VVD
PubChem CID171362679 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(c1ccc(CNc2ccc3c(N)ncc(Cl)c3c2)cn1)c1nccn1C(F)F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB032262/BDB032262.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB032262/BDB032262.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB032262/BDB032262.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB032262/BDB032262.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB032262/BDB032262.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM652490 IC50 25000 nM Low DOI: 10.7270/Q2NG4VVD 1