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BDBM498909

E3L020889
Internal ID: BDB020889
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB020889/BDB020889.sdf
Basic Properties
Compound ID
E3L020889
Internal ID
BDB020889
Molecular formula
C34H54N6O5S2
Molecular weight
690.977000
Exact mass
690.359711
XLogP
3.6637
TPSA
131.1600
HBA / HBD
7 / 3
Rotatable bonds
12
Heavy atoms / rings
47 / 6
Activity summary
IC50 unknown 12.00000000 nM
1 activity record(s) imported
InChIKey
FYJJZXQUGYVBMR-FRXPANAUSA-N
SMILES
O=C(NCc1cccs1)[C@H]1CN(C(=O)[C@@H](CCCCN2CCCS2(=O)=O)NC2CCCCC2)CC[C@H]1NC(=O)N1CCC2(CC1)CC2
Aliases
BDBM498909 (preferred) BDBM498909 (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:BDBM498909 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM498909 Open - 10.7270/Q2QF8X0T
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)[C@@H](CCCCN2CCCS2(=O)=O)NC2CCCCC2)CC[C@H]1NC(=O)N1CCC2(CC1)CC2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB020889/BDB020889.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB020889/BDB020889.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB020889/BDB020889.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB020889/BDB020889.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB020889/BDB020889.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM498909 IC50 12 nM High DOI: 10.7270/Q2QF8X0T 1