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BDBM60914

E3L003221
Internal ID: BDB003221
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB003221/BDB003221.sdf
Basic Properties
Compound ID
E3L003221
Internal ID
BDB003221
Molecular formula
C39H48N4O4
Molecular weight
636.837000
Exact mass
636.367556
XLogP
4.8316
TPSA
122.5500
HBA / HBD
5 / 4
Rotatable bonds
14
Heavy atoms / rings
47 / 7
Activity summary
IC50 > 10000.00000000 nM
1 activity record(s) imported
InChIKey
XNXBICLEPKJLOV-VLRPPYJTSA-N
SMILES
CCOc1ccc(C[C@@H](NC(=O)C23CC4CC(CC(C4)C2)C3)C(=O)N[C@@H](Cc2ccccc2)C(=O)NCc2ccc(CN)cc2)cc1
Aliases
BDBM60914 (preferred) N-[(2R)-1-[[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]adamantane-1-carboxamide (source_name) BDBM60914 (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:BDBM60914 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM60914 Open - 10.7270/Q2X065W0
PubChem CID122362656 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOc1ccc(C[C@@H](NC(=O)C23CC4CC(CC(C4)C2)C3)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/BDB003221/BDB003221.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003221/BDB003221.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003221/BDB003221.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003221/BDB003221.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003221/BDB003221.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM60914 IC50 >10000 nM Low DOI: 10.7270/Q2X065W0 1