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US10875851, Example 57

E3L020292
Internal ID: BDB020292
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB020292/BDB020292.sdf
Basic Properties
Compound ID
E3L020292
Internal ID
BDB020292
Molecular formula
C33H42ClN5O4S
Molecular weight
640.250000
Exact mass
639.264604
XLogP
5.3026
TPSA
117.0000
HBA / HBD
7 / 3
Rotatable bonds
11
Heavy atoms / rings
44 / 5
Activity summary
IC50 unknown 30.00000000 nM
1 activity record(s) imported
InChIKey
WGDRYWYVGDPKGI-IZLXSDGUSA-N
SMILES
NCCCC[C@@H](NC1CCCCC1)C(=O)N1CCN(C(=O)Oc2ccc3ccccc3c2Cl)C[C@H]1C(=O)NCc1cccs1
Aliases
BDBM476401 (preferred) US10875851, Example 57 (source_name) BDBM476401 (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:BDBM476401 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM476401 Open - 10.7270/Q2JD50W8
PubChem CID146257300 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready NCCCC[C@@H](NC1CCCCC1)C(=O)N1CCN(C(=O)Oc2ccc3ccccc3c2Cl)C[C@H]1C(=O)NCc1cccs1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB020292/BDB020292.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB020292/BDB020292.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB020292/BDB020292.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB020292/BDB020292.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB020292/BDB020292.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM476401 IC50 30 nM High DOI: 10.7270/Q2JD50W8 1