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BDBM45310

E3L002441
Internal ID: BDB002441
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002441/BDB002441.sdf
Basic Properties
Compound ID
E3L002441
Internal ID
BDB002441
Molecular formula
C23H31N3O4
Molecular weight
413.518000
Exact mass
413.231456
XLogP
2.9218
TPSA
87.7400
HBA / HBD
4 / 2
Rotatable bonds
5
Heavy atoms / rings
30 / 4
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
GBPCHJUYHGWGEL-UHFFFAOYSA-N
SMILES
CC1(C)Oc2ccc(C(=O)NC3CCCC3)cc2N(CC(=O)NC2CCCC2)C1=O
Aliases
BDBM45310 (preferred) N-cyclopentyl-4-[2-(cyclopentylamino)-2-oxoethyl]-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carboxamide (source_name) BDBM45310 (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:BDBM45310 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM45310 Open - 10.7270/Q21G0JQS
PubChem CID654409 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC1(C)Oc2ccc(C(=O)NC3CCCC3)cc2N(CC(=O)NC2CCCC2)C1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002441/BDB002441.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002441/BDB002441.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002441/BDB002441.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002441/BDB002441.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002441/BDB002441.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM45310 IC50 >50000 nM Low DOI: 10.7270/Q21G0JQS 1