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BDBM200210

E3L008130
Internal ID: BDB008130
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB008130/BDB008130.sdf
Basic Properties
Compound ID
E3L008130
Internal ID
BDB008130
Molecular formula
C35H35F3N4O4
Molecular weight
632.683000
Exact mass
632.261040
XLogP
4.4714
TPSA
122.5500
HBA / HBD
5 / 4
Rotatable bonds
14
Heavy atoms / rings
46 / 4
Activity summary
IC50 > 10000.00000000 nM
1 activity record(s) imported
InChIKey
ZFMHHRGGDRODQQ-FSRLHOSWSA-N
SMILES
NCc1ccc(CNC(=O)[C@H](Cc2ccccc2)NC(=O)C(Cc2ccc(OCC(F)(F)F)cc2)NC(=O)c2ccccc2)cc1
Aliases
BDBM200210 (preferred) N-[1-[[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-[4-(2,2,2-trifluoroethoxy)phenyl]propan-2-yl]benzamide (source_name) BDBM200210 (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:BDBM200210 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM200210 Open - 10.7270/Q2X065W0
PubChem CID71186113 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready NCc1ccc(CNC(=O)[C@H](Cc2ccccc2)NC(=O)C(Cc2ccc(OCC(F)(F)F)cc2)NC(=O)c2ccccc2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB008130/BDB008130.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB008130/BDB008130.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB008130/BDB008130.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB008130/BDB008130.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB008130/BDB008130.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM200210 IC50 >10000 nM Low DOI: 10.7270/Q2X065W0 1