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US20240059691, Example 4445

E3L032499
Internal ID: BDB032499
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB032499/BDB032499.sdf
Basic Properties
Compound ID
E3L032499
Internal ID
BDB032499
Molecular formula
C24H26N6O
Molecular weight
414.513000
Exact mass
414.216809
XLogP
3.9704
TPSA
90.8800
HBA / HBD
6 / 2
Rotatable bonds
6
Heavy atoms / rings
31 / 5
Activity summary
IC50 unknown 200.00000000 nM
1 activity record(s) imported
InChIKey
VHTYTOFIDWLOHE-GOSISDBHSA-N
SMILES
Cc1cnc2n1CC[C@@H](COc1cc(CNc3cccc4c(N)nccc34)ccn1)C2
Aliases
BDBM652730 (preferred) US20240059691, Example 4445 (source_name) BDBM652730 (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:BDBM652730 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM652730 Open - 10.7270/Q2NG4VVD
PubChem CID171362836 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cnc2n1CC[C@@H](COc1cc(CNc3cccc4c(N)nccc34)ccn1)C2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB032499/BDB032499.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB032499/BDB032499.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB032499/BDB032499.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB032499/BDB032499.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB032499/BDB032499.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM652730 IC50 200 nM Moderate DOI: 10.7270/Q2NG4VVD 1