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US9174974, Example 19

E3L007897
Internal ID: BDB007897
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB007897/BDB007897.sdf
Basic Properties
Compound ID
E3L007897
Internal ID
BDB007897
Molecular formula
C33H34FN5O5S
Molecular weight
631.730000
Exact mass
631.226468
XLogP
5.6780
TPSA
143.7200
HBA / HBD
8 / 3
Rotatable bonds
4
Heavy atoms / rings
45 / 7
Activity summary
Ki unknown 7500.00000000 nM
1 activity record(s) imported
InChIKey
ZVYUEFHDJYEETD-WWOZWPLTSA-N
SMILES
Cc1cc2ccc1[C@@H](C)COC(=O)Nc1ccc(S(=O)(=O)C3CC3)c(c1)CN(C)C(=O)[C@@H]2Nc1ccc2c(N)ncc(F)c2c1
Aliases
BDBM189434 (preferred) US9174974, Example 19 (source_name) BDBM189434 (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:BDBM189434 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM189434 Open - 10.1021/acs.jmedchem.6b00469 PMID: 27455395
PubChem CID72551247 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc2ccc1[C@@H](C)COC(=O)Nc1ccc(S(=O)(=O)C3CC3)c(c1)CN(C)C(=O)[C@@H]2Nc1ccc2c(N)ncc(F)c2c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB007897/BDB007897.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB007897/BDB007897.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB007897/BDB007897.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB007897/BDB007897.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB007897/BDB007897.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM189434 Ki 7500 nM Low DOI: 10.1021/acs.jmedchem.6b00469
PMID: 27455395 		1