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US10875851, Example 69

E3L020304
Internal ID: BDB020304
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB020304/BDB020304.sdf
Basic Properties
Compound ID
E3L020304
Internal ID
BDB020304
Molecular formula
C35H48ClN5O5S
Molecular weight
686.319000
Exact mass
685.306468
XLogP
5.3051
TPSA
111.2900
HBA / HBD
7 / 2
Rotatable bonds
8
Heavy atoms / rings
47 / 5
Activity summary
IC50 unknown 8.40000000 nM
1 activity record(s) imported
InChIKey
RHCCJLOYZUUFRC-MFMCTBQISA-N
SMILES
CC(C)(C)C(=O)N1CCC([C@@H](NC2CCCCC2)C(=O)N2CCN(C(=O)Oc3ccccc3Cl)C[C@H]2C(=O)NCc2cccs2)CC1
Aliases
BDBM476413 (preferred) US10875851, Example 69 (source_name) BDBM476413 (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:BDBM476413 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM476413 Open - 10.7270/Q2JD50W8
PubChem CID146263658 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)(C)C(=O)N1CCC([C@@H](NC2CCCCC2)C(=O)N2CCN(C(=O)Oc3ccccc3Cl)C[C@H]2C(=O)NCc2cccs2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB020304/BDB020304.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB020304/BDB020304.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB020304/BDB020304.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB020304/BDB020304.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB020304/BDB020304.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM476413 IC50 8.4 nM Very high DOI: 10.7270/Q2JD50W8 1