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BDBM200105

E3L008112
Internal ID: BDB008112
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB008112/BDB008112.sdf
Basic Properties
Compound ID
E3L008112
Internal ID
BDB008112
Molecular formula
C37H40N4O4
Molecular weight
604.751000
Exact mass
604.304956
XLogP
4.3286
TPSA
122.5500
HBA / HBD
5 / 4
Rotatable bonds
15
Heavy atoms / rings
45 / 4
Activity summary
IC50 > 10000.00000000 nM
1 activity record(s) imported
InChIKey
CQESEBINUPDTGP-FCVYXQAUSA-N
SMILES
CCOc1ccc(C[C@@H](NC(=O)/C=C/c2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)NCc2ccc(CN)cc2)cc1
Aliases
BDBM200105 (preferred) (2S)-N-[[4-(aminomethyl)phenyl]methyl]-2-[[(2R)-3-(4-ethoxyphenyl)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoyl]amino]-3-phenylpropanamide (source_name) BDBM200105 (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:BDBM200105 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM200105 Open - 10.7270/Q2X065W0
PubChem CID89350829 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOc1ccc(C[C@@H](NC(=O)/C=C/c2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)NCc2ccc(CN)cc2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB008112/BDB008112.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB008112/BDB008112.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB008112/BDB008112.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB008112/BDB008112.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB008112/BDB008112.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM200105 IC50 >10000 nM Low DOI: 10.7270/Q2X065W0 1