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BDBM498923

E3L020903
Internal ID: BDB020903
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB020903/BDB020903.sdf
Basic Properties
Compound ID
E3L020903
Internal ID
BDB020903
Molecular formula
C43H65N7O3S
Molecular weight
760.106000
Exact mass
759.486960
XLogP
5.6920
TPSA
100.2600
HBA / HBD
7 / 3
Rotatable bonds
14
Heavy atoms / rings
54 / 7
Activity summary
IC50 unknown 1.50000000 nM
1 activity record(s) imported
InChIKey
IJHRCVLLCXBNKC-AUFGFFTNSA-N
SMILES
CN(C)CCCC[C@@H](NC1CCC2(CC1)CCN(Cc1ccccc1)C2)C(=O)N1CC[C@@H](NC(=O)N2CCC3(CC2)CC3)[C@@H](C(=O)NCc2cccs2)C1
Aliases
BDBM498923 (preferred) BDBM498923 (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:BDBM498923 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM498923 Open - 10.7270/Q2QF8X0T
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(C)CCCC[C@@H](NC1CCC2(CC1)CCN(Cc1ccccc1)C2)C(=O)N1CC[C@@H](NC(=O)N2CCC3(CC2)CC3)[C@@H](C(=O)NCc2cccs2)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB020903/BDB020903.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB020903/BDB020903.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB020903/BDB020903.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB020903/BDB020903.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB020903/BDB020903.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM498923 IC50 1.5 nM Very high DOI: 10.7270/Q2QF8X0T 1