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US10875851, Example 117

E3L020351
Internal ID: BDB020351
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB020351/BDB020351.sdf
Basic Properties
Compound ID
E3L020351
Internal ID
BDB020351
Molecular formula
C34H51N7O5S2
Molecular weight
701.960000
Exact mass
701.339310
XLogP
2.8622
TPSA
158.4600
HBA / HBD
10 / 4
Rotatable bonds
14
Heavy atoms / rings
48 / 5
Activity summary
IC50 unknown 5.20000000 nM
1 activity record(s) imported
InChIKey
RWQNNHOHNQBUAC-QIXIFPRPSA-N
SMILES
C[C@@H]1N=C(N2CCN(C(=O)[C@@H](CCCCNS(C)(=O)=O)NC3CCCCC3)[C@H](C(=O)NCc3cccs3)C2)O[C@H]1c1cccc(CN)c1
Aliases
BDBM476461 (preferred) US10875851, Example 117 (source_name) BDBM476461 (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:BDBM476461 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM476461 Open - 10.7270/Q2JD50W8
PubChem CID146257344 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@@H]1N=C(N2CCN(C(=O)[C@@H](CCCCNS(C)(=O)=O)NC3CCCCC3)[C@H](C(=O)NCc3cccs3)C2)O[C@H]1c1cccc(CN)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB020351/BDB020351.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB020351/BDB020351.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB020351/BDB020351.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB020351/BDB020351.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB020351/BDB020351.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM476461 IC50 5.2 nM Very high DOI: 10.7270/Q2JD50W8 1