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US10875851, Example 87

E3L020322
Internal ID: BDB020322
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB020322/BDB020322.sdf
Basic Properties
Compound ID
E3L020322
Internal ID
BDB020322
Molecular formula
C50H66ClN7O5
Molecular weight
880.575000
Exact mass
879.481396
XLogP
7.1557
TPSA
123.9200
HBA / HBD
9 / 2
Rotatable bonds
16
Heavy atoms / rings
63 / 7
Activity summary
IC50 unknown 1.00000000 nM
1 activity record(s) imported
InChIKey
YDRYUVVQLNIJLE-ZDDGQASDSA-N
SMILES
COc1cc(CNC(=O)[C@@H]2CN(C(=O)Oc3ccc4ccccc4c3Cl)CCN2C(=O)[C@@H](CCCCN(C)C)N(C)C2CCC3(CC2)CCN(Cc2ccccc2)C3)ccc1CN
Aliases
BDBM476431 (preferred) US10875851, Example 87 (source_name) BDBM476431 (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:BDBM476431 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM476431 Open - 10.7270/Q2JD50W8
PubChem CID146263681 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](CCCCN(C)C)N(C)C2CCC3(CC2)CCN(Cc2ccccc2)C3)ccc1CN keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB020322/BDB020322.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB020322/BDB020322.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB020322/BDB020322.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB020322/BDB020322.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB020322/BDB020322.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM476431 IC50 1 nM Very high DOI: 10.7270/Q2JD50W8 1