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BDBM36947

E3L001962
Internal ID: BDB001962
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB001962/BDB001962.sdf
Basic Properties
Compound ID
E3L001962
Internal ID
BDB001962
Molecular formula
C18H23N3O7S
Molecular weight
425.463000
Exact mass
425.125671
XLogP
1.8248
TPSA
137.6900
HBA / HBD
9 / 1
Rotatable bonds
7
Heavy atoms / rings
29 / 2
Activity summary
IC50 unknown 8950.00000000 nM
1 activity record(s) imported
InChIKey
OQDBMGNDSYELAE-ZDUSSCGKSA-N
SMILES
COC(=O)CS(=O)(=O)c1nnc([C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)o1
Aliases
BDBM36947 (preferred) methyl 2-[[5-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]-1,3,4-oxadiazol-2-yl]sulfonyl]acetate (source_name) BDBM36947 (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:BDBM36947 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM36947 Open - 10.7270/Q21G0JQS
PubChem CID665535 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC(=O)CS(=O)(=O)c1nnc([C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)o1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001962/BDB001962.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001962/BDB001962.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001962/BDB001962.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001962/BDB001962.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001962/BDB001962.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM36947 IC50 8950 nM Low DOI: 10.7270/Q21G0JQS 1