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US10875851, Example 64

E3L020299
Internal ID: BDB020299
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB020299/BDB020299.sdf
Basic Properties
Compound ID
E3L020299
Internal ID
BDB020299
Molecular formula
C33H42ClN7O6S2
Molecular weight
732.329000
Exact mass
731.232652
XLogP
3.8444
TPSA
157.0400
HBA / HBD
9 / 3
Rotatable bonds
10
Heavy atoms / rings
49 / 6
Activity summary
IC50 unknown 21.00000000 nM
1 activity record(s) imported
InChIKey
QCSYYRIREALFHR-MFMCTBQISA-N
SMILES
O=C(NCc1cccs1)[C@@H]1CN(C(=O)Oc2ccccc2Cl)CCN1C(=O)[C@H](NC1CCCCC1)C1CCN(S(=O)(=O)c2cn[nH]c2)CC1
Aliases
BDBM476408 (preferred) US10875851, Example 64 (source_name) BDBM476408 (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:BDBM476408 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM476408 Open - 10.7270/Q2JD50W8
PubChem CID146263768 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(NCc1cccs1)[C@@H]1CN(C(=O)Oc2ccccc2Cl)CCN1C(=O)[C@H](NC1CCCCC1)C1CCN(S(=O)(=O)c2cn[nH]c2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB020299/BDB020299.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB020299/BDB020299.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB020299/BDB020299.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB020299/BDB020299.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB020299/BDB020299.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM476408 IC50 21 nM High DOI: 10.7270/Q2JD50W8 1