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US10875851, Example 153

E3L020383
Internal ID: BDB020383
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB020383/BDB020383.sdf
Basic Properties
Compound ID
E3L020383
Internal ID
BDB020383
Molecular formula
C35H53N7O4
Molecular weight
635.854000
Exact mass
635.415903
XLogP
2.8511
TPSA
115.9700
HBA / HBD
9 / 2
Rotatable bonds
13
Heavy atoms / rings
46 / 4
Activity summary
IC50 unknown 7.40000000 nM
1 activity record(s) imported
InChIKey
IFPLTJKCLHXPQH-HZFRXHCASA-N
SMILES
COc1cc(CNC(=O)[C@@H]2CN(C3=NC(C)(C)[C@H](c4ccccc4)O3)CCN2C(=O)[C@@H](CCCCN(C)C)N(C)C)ccc1CN
Aliases
BDBM476497 (preferred) US10875851, Example 153 (source_name) BDBM476497 (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:BDBM476497 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM476497 Open - 10.7270/Q2JD50W8
PubChem CID146257563 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc(CNC(=O)[C@@H]2CN(C3=NC(C)(C)[C@H](c4ccccc4)O3)CCN2C(=O)[C@@H](CCCCN(C)C)N(C)C)ccc1CN keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB020383/BDB020383.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB020383/BDB020383.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB020383/BDB020383.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB020383/BDB020383.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB020383/BDB020383.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM476497 IC50 7.4 nM Very high DOI: 10.7270/Q2JD50W8 1