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2-chloro-N-(6-methyl-2-pyridyl)-5-succinimido-benzamide

E3L001657
Internal ID: BDB001657
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB001657/BDB001657.sdf
Basic Properties
Compound ID
E3L001657
Internal ID
BDB001657
Molecular formula
C17H14ClN3O3
Molecular weight
343.770000
Exact mass
343.072369
XLogP
3.4976
TPSA
87.3800
HBA / HBD
4 / 3
Rotatable bonds
3
Heavy atoms / rings
24 / 3
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
MGEJKEBFRDPUPV-UHFFFAOYSA-N
SMILES
Cc1cccc(NC(=O)c2cc(-n3c(O)ccc3O)ccc2Cl)n1
Aliases
BDBM32816 (preferred) 2-chloro-N-(6-methyl-2-pyridyl)-5-succinimido-benzamide (source_name) BDBM32816 (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:BDBM32816 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM32816 Open - 10.7270/Q21G0JQS
PubChem CID91896160 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cccc(NC(=O)c2cc(-n3c(O)ccc3O)ccc2Cl)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001657/BDB001657.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001657/BDB001657.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001657/BDB001657.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001657/BDB001657.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001657/BDB001657.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM32816 IC50 >50000 nM Low DOI: 10.7270/Q21G0JQS 1