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BDBM498927

E3L020907
Internal ID: BDB020907
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB020907/BDB020907.sdf
Basic Properties
Compound ID
E3L020907
Internal ID
BDB020907
Molecular formula
C34H53F3N6O5S2
Molecular weight
746.963000
Exact mass
746.347095
XLogP
4.4521
TPSA
131.1600
HBA / HBD
7 / 3
Rotatable bonds
14
Heavy atoms / rings
50 / 5
Activity summary
IC50 unknown 20.00000000 nM
1 activity record(s) imported
InChIKey
RSUKODPGJIIOTC-ZGIBFIJWSA-N
SMILES
CS(=O)(=O)N(CCCC[C@@H](NC1CCCCC1)C(=O)N1CC[C@@H](NC(=O)N2CCC3(CC2)CC3)[C@@H](C(=O)NCc2cccs2)C1)CC(F)(F)F
Aliases
BDBM498927 (preferred) BDBM498927 (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:BDBM498927 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM498927 Open - 10.7270/Q2QF8X0T
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CS(=O)(=O)N(CCCC[C@@H](NC1CCCCC1)C(=O)N1CC[C@@H](NC(=O)N2CCC3(CC2)CC3)[C@@H](C(=O)NCc2cccs2)C1)CC(F)(F)F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB020907/BDB020907.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB020907/BDB020907.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB020907/BDB020907.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB020907/BDB020907.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB020907/BDB020907.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM498927 IC50 20 nM High DOI: 10.7270/Q2QF8X0T 1