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US10875851, Example 94

E3L020329
Internal ID: BDB020329
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB020329/BDB020329.sdf
Basic Properties
Compound ID
E3L020329
Internal ID
BDB020329
Molecular formula
C34H47ClN4O4S
Molecular weight
643.294000
Exact mass
642.300655
XLogP
6.6076
TPSA
90.9800
HBA / HBD
6 / 2
Rotatable bonds
9
Heavy atoms / rings
44 / 5
Activity summary
IC50 unknown 7.50000000 nM
1 activity record(s) imported
InChIKey
JDLBYJOPZLMSKR-WDYNHAJCSA-N
SMILES
Cc1ccc(OC(=O)N2CCN(C(=O)[C@@H](CC3CCCCC3)NC3CCCCC3)[C@H](C(=O)NCc3cccs3)C2)c(Cl)c1C
Aliases
BDBM476438 (preferred) US10875851, Example 94 (source_name) BDBM476438 (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:BDBM476438 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM476438 Open - 10.7270/Q2JD50W8
PubChem CID146263663 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccc(OC(=O)N2CCN(C(=O)[C@@H](CC3CCCCC3)NC3CCCCC3)[C@H](C(=O)NCc3cccs3)C2)c(Cl)c1C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB020329/BDB020329.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB020329/BDB020329.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB020329/BDB020329.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB020329/BDB020329.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB020329/BDB020329.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM476438 IC50 7.5 nM Very high DOI: 10.7270/Q2JD50W8 1