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BDBM476463

E3L020353
Internal ID: BDB020353
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB020353/BDB020353.sdf
Basic Properties
Compound ID
E3L020353
Internal ID
BDB020353
Molecular formula
C40H57N7O4S
Molecular weight
732.008000
Exact mass
731.419274
XLogP
4.4401
TPSA
132.6000
HBA / HBD
9 / 3
Rotatable bonds
10
Heavy atoms / rings
52 / 7
Activity summary
IC50 unknown 1.50000000 nM
1 activity record(s) imported
InChIKey
XICKBXKBCNSYBR-HYICRAEPSA-N
SMILES
C[C@@H]1N=C(N2CCN(C(=O)[C@H](NC3CCC(C(N)=O)CC3)[C@H]3CC[C@H](N4CCCCC4)CC3)[C@H](C(=O)NCc3cccs3)C2)O[C@H]1c1ccccc1
Aliases
BDBM476463 (preferred) BDBM476463 (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:BDBM476463 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM476463 Open - 10.7270/Q2JD50W8
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](NC3CCC(C(N)=O)CC3)[C@H]3CC[C@H](N4CCCCC4)CC3)[C@H](C(=O)NCc3cccs3)C2)O[C@H]1c1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB020353/BDB020353.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB020353/BDB020353.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB020353/BDB020353.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB020353/BDB020353.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB020353/BDB020353.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM476463 IC50 1.5 nM Very high DOI: 10.7270/Q2JD50W8 1