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US10875851, Example 162

E3L020392
Internal ID: BDB020392
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB020392/BDB020392.sdf
Basic Properties
Compound ID
E3L020392
Internal ID
BDB020392
Molecular formula
C35H46ClN7O3
Molecular weight
648.252000
Exact mass
647.335066
XLogP
4.4498
TPSA
119.2900
HBA / HBD
7 / 3
Rotatable bonds
10
Heavy atoms / rings
46 / 6
Activity summary
IC50 unknown 8.40000000 nM
1 activity record(s) imported
InChIKey
BYPXMAWVWLYTNK-PWPDXBDLSA-N
SMILES
C[C@@H]1N=C(N2CCN(C(=O)[C@H](N)CCCCN3CCCCC3)[C@H](C(=O)NCc3ccc4[nH]cc(Cl)c4c3)C2)O[C@H]1c1ccccc1
Aliases
BDBM476506 (preferred) US10875851, Example 162 (source_name) BDBM476506 (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:BDBM476506 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM476506 Open - 10.7270/Q2JD50W8
PubChem CID146257402 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@@H]1N=C(N2CCN(C(=O)[C@H](N)CCCCN3CCCCC3)[C@H](C(=O)NCc3ccc4[nH]cc(Cl)c4c3)C2)O[C@H]1c1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB020392/BDB020392.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB020392/BDB020392.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB020392/BDB020392.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB020392/BDB020392.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB020392/BDB020392.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM476506 IC50 8.4 nM Very high DOI: 10.7270/Q2JD50W8 1