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BDBM50514432

E3L058624
Internal ID: BDB058624
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB058624/BDB058624.sdf
Basic Properties
Compound ID
E3L058624
Internal ID
BDB058624
Molecular formula
C31H30ClFN6O4
Molecular weight
605.070000
Exact mass
604.200109
XLogP
6.4431
TPSA
127.2400
HBA / HBD
6 / 3
Rotatable bonds
4
Heavy atoms / rings
43 / 5
Activity summary
Ki unknown 2530.00000000 nM
1 activity record(s) imported
InChIKey
REWLFHBRHNXKCO-HXOBKFHXSA-N
SMILES
COC(=O)Nc1ccc2c(c1)NC(=O)[C@H](C)CCC[C@H](NC(=O)c1ncn(-c3cccc(Cl)c3F)c1C)c1cc-2ccn1
Aliases
BDBM50514432 (preferred) BDBM50514432 (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:BDBM50514432 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50514432 Open - 10.1021/acs.jmedchem.9b01768 PMID: 31833761
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC(=O)Nc1ccc2c(c1)NC(=O)[C@H](C)CCC[C@H](NC(=O)c1ncn(-c3cccc(Cl)c3F)c1C)c1cc-2ccn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB058624/BDB058624.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB058624/BDB058624.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB058624/BDB058624.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB058624/BDB058624.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB058624/BDB058624.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM50514432 Ki 2530 nM Low DOI: 10.1021/acs.jmedchem.9b01768
PMID: 31833761 		1