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US10875851, Example 84

E3L020319
Internal ID: BDB020319
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB020319/BDB020319.sdf
Basic Properties
Compound ID
E3L020319
Internal ID
BDB020319
Molecular formula
C39H54ClN7O7S
Molecular weight
800.423000
Exact mass
799.349396
XLogP
3.4837
TPSA
198.4200
HBA / HBD
10 / 5
Rotatable bonds
16
Heavy atoms / rings
55 / 5
Activity summary
IC50 unknown 29.00000000 nM
1 activity record(s) imported
InChIKey
SCSNDWGLJNHPAC-OFZFGVMSSA-N
SMILES
COc1cc(CNC(=O)[C@@H]2CN(C(=O)Oc3ccc4ccccc4c3Cl)CCN2C(=O)[C@@H](CCCCNS(C)(=O)=O)NC2CCC(CN)CC2)ccc1CN
Aliases
BDBM476428 (preferred) US10875851, Example 84 (source_name) BDBM476428 (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:BDBM476428 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM476428 Open - 10.7270/Q2JD50W8
PubChem CID146257622 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc(CNC(=O)[C@@H]2CN(C(=O)Oc3ccc4ccccc4c3Cl)CCN2C(=O)[C@@H](CCCCNS(C)(=O)=O)NC2CCC(CN)CC2)ccc1CN keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB020319/BDB020319.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB020319/BDB020319.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB020319/BDB020319.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB020319/BDB020319.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB020319/BDB020319.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM476428 IC50 29 nM High DOI: 10.7270/Q2JD50W8 1