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US20240059691, Example 4422

E3L032476
Internal ID: BDB032476
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB032476/BDB032476.sdf
Basic Properties
Compound ID
E3L032476
Internal ID
BDB032476
Molecular formula
C20H20N6O
Molecular weight
360.421000
Exact mass
360.169859
XLogP
3.1366
TPSA
90.8800
HBA / HBD
6 / 2
Rotatable bonds
6
Heavy atoms / rings
27 / 4
Activity summary
IC50 unknown 6500.00000000 nM
1 activity record(s) imported
InChIKey
LICTXPSAXZDXMN-UHFFFAOYSA-N
SMILES
Cn1ccnc1COc1cc(CNc2ccc3c(N)nccc3c2)ccn1
Aliases
BDBM652707 (preferred) US20240059691, Example 4422 (source_name) BDBM652707 (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:BDBM652707 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM652707 Open - 10.7270/Q2NG4VVD
PubChem CID170928389 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1ccnc1COc1cc(CNc2ccc3c(N)nccc3c2)ccn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB032476/BDB032476.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB032476/BDB032476.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB032476/BDB032476.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB032476/BDB032476.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB032476/BDB032476.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM652707 IC50 6500 nM Low DOI: 10.7270/Q2NG4VVD 1