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BDBM498901

E3L020881
Internal ID: BDB020881
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB020881/BDB020881.sdf
Basic Properties
Compound ID
E3L020881
Internal ID
BDB020881
Molecular formula
C33H48ClN5O3S
Molecular weight
630.299000
Exact mass
629.316639
XLogP
5.0298
TPSA
84.9900
HBA / HBD
6 / 2
Rotatable bonds
13
Heavy atoms / rings
43 / 4
Activity summary
IC50 unknown 12.00000000 nM
1 activity record(s) imported
InChIKey
GHRXFMWFISZVRU-FRXPANAUSA-N
SMILES
CN(C)CCCC[C@H](C(=O)N1CC[C@@H](NC(=O)c2ccc(Cl)cc2)[C@@H](C(=O)NCc2cccs2)C1)N(C)C1CCCCC1
Aliases
BDBM498901 (preferred) (3S,4R)-4-{[(4-chloro-phenyl)carbonyl]amino}-1-(N~2~-cyclohexyl-N~2~,N~6~,N~6~-trimethyl-D-lysyl)-N-(thiophen-2-ylmethyl)piperidine-3-carboxamide (source_name) BDBM498901 (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:BDBM498901 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM498901 Open - 10.7270/Q2QF8X0T
PubChem CID154623831 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(C)CCCC[C@H](C(=O)N1CC[C@@H](NC(=O)c2ccc(Cl)cc2)[C@@H](C(=O)NCc2cccs2)C1)N(C)C1CCCCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB020881/BDB020881.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB020881/BDB020881.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB020881/BDB020881.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB020881/BDB020881.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB020881/BDB020881.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM498901 IC50 12 nM High DOI: 10.7270/Q2QF8X0T 1