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BDBM33477

E3L001787
Internal ID: BDB001787
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB001787/BDB001787.sdf
Basic Properties
Compound ID
E3L001787
Internal ID
BDB001787
Molecular formula
C15H22N2O3
Molecular weight
278.352000
Exact mass
278.163043
XLogP
1.8684
TPSA
67.4300
HBA / HBD
3 / 2
Rotatable bonds
6
Heavy atoms / rings
20 / 1
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
JVANZOQBPDRQRF-KIYNQFGBSA-N
SMILES
COC(=O)[C@H](C)NC(=O)NC(C)CCc1ccccc1
Aliases
BDBM33477 (preferred) (S)-2-[3-(1-Methyl-3-phenyl-propyl)-ureido]-propionic acid methyl ester (source_name) BDBM33477 (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:BDBM33477 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM33477 Open - 10.7270/Q2PV6HQB
PubChem CID9551838 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC(=O)[C@H](C)NC(=O)NC(C)CCc1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001787/BDB001787.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001787/BDB001787.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001787/BDB001787.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001787/BDB001787.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001787/BDB001787.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM33477 IC50 >50000 nM Low DOI: 10.7270/Q2PV6HQB 1