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BDBM47108

E3L002884
Internal ID: BDB002884
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002884/BDB002884.sdf
Basic Properties
Compound ID
E3L002884
Internal ID
BDB002884
Molecular formula
C27H26ClN9O4
Molecular weight
576.017000
Exact mass
575.179628
XLogP
4.2673
TPSA
168.8100
HBA / HBD
8 / 4
Rotatable bonds
5
Heavy atoms / rings
41 / 5
Activity summary
Ki > 3050.00000000 nM
1 activity record(s) imported
InChIKey
RUNFYOCZSWNWFH-OJWOGGGRSA-N
SMILES
COC(=O)Nc1ccc2c(c1)NC(=O)CCCC[C@H](NC(=O)/C=C/c1cc(Cl)ccc1-n1cnnn1)c1nc-2c[nH]1
Aliases
BDBM47108 (preferred) BDBM47108 (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:BDBM47108 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM47108 Open - 10.1021/acs.jmedchem.6b01460 PMID: 28085275
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC(=O)Nc1ccc2c(c1)NC(=O)CCCC[C@H](NC(=O)/C=C/c1cc(Cl)ccc1-n1cnnn1)c1nc-2c[nH]1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002884/BDB002884.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002884/BDB002884.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002884/BDB002884.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002884/BDB002884.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002884/BDB002884.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM47108 Ki >3050 nM Low DOI: 10.1021/acs.jmedchem.6b01460
PMID: 28085275 		1