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US10875851, Example 134

E3L020367
Internal ID: BDB020367
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB020367/BDB020367.sdf
Basic Properties
Compound ID
E3L020367
Internal ID
BDB020367
Molecular formula
C34H50N6O5S2
Molecular weight
686.945000
Exact mass
686.328411
XLogP
3.7119
TPSA
132.4400
HBA / HBD
9 / 3
Rotatable bonds
13
Heavy atoms / rings
47 / 5
Activity summary
IC50 unknown 10.00000000 nM
1 activity record(s) imported
InChIKey
NARKSXVJTMZWAN-IQAPJIGKSA-N
SMILES
Cc1cccc([C@@H]2OC(N3CCN(C(=O)[C@@H](CCCCNS(C)(=O)=O)NC4CCCCC4)[C@H](C(=O)NCc4cccs4)C3)=N[C@H]2C)c1
Aliases
BDBM476478 (preferred) US10875851, Example 134 (source_name) BDBM476478 (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:BDBM476478 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM476478 Open - 10.7270/Q2JD50W8
PubChem CID146257512 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cccc([C@@H]2OC(N3CCN(C(=O)[C@@H](CCCCNS(C)(=O)=O)NC4CCCCC4)[C@H](C(=O)NCc4cccs4)C3)=N[C@H]2C)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB020367/BDB020367.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB020367/BDB020367.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB020367/BDB020367.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB020367/BDB020367.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB020367/BDB020367.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM476478 IC50 10 nM Very high DOI: 10.7270/Q2JD50W8 1