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US10875851, Example 47

E3L020283
Internal ID: BDB020283
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB020283/BDB020283.sdf
Basic Properties
Compound ID
E3L020283
Internal ID
BDB020283
Molecular formula
C32H44ClN5O4S
Molecular weight
630.255000
Exact mass
629.280254
XLogP
4.7044
TPSA
85.4300
HBA / HBD
7 / 1
Rotatable bonds
8
Heavy atoms / rings
43 / 5
Activity summary
IC50 unknown 30.00000000 nM
1 activity record(s) imported
InChIKey
OIGVUBFBXSWCRA-LMSSTIIKSA-N
SMILES
CN1CCC([C@H](C(=O)N2CCN(C(=O)Oc3ccccc3Cl)C[C@H]2C(=O)NCc2cccs2)N(C)C2CCCCC2)CC1
Aliases
BDBM476391 (preferred) US10875851, Example 47 (source_name) BDBM476391 (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:BDBM476391 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM476391 Open - 10.7270/Q2JD50W8
PubChem CID146263766 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN1CCC([C@H](C(=O)N2CCN(C(=O)Oc3ccccc3Cl)C[C@H]2C(=O)NCc2cccs2)N(C)C2CCCCC2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB020283/BDB020283.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB020283/BDB020283.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB020283/BDB020283.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB020283/BDB020283.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB020283/BDB020283.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM476391 IC50 30 nM High DOI: 10.7270/Q2JD50W8 1