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BDBM498894

E3L020875
Internal ID: BDB020875
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB020875/BDB020875.sdf
Basic Properties
Compound ID
E3L020875
Internal ID
BDB020875
Molecular formula
C34H50N6O3S
Molecular weight
622.880000
Exact mass
622.366510
XLogP
4.4348
TPSA
129.4500
HBA / HBD
7 / 4
Rotatable bonds
11
Heavy atoms / rings
44 / 5
Activity summary
IC50 unknown 73.00000000 nM
1 activity record(s) imported
InChIKey
FYZWIKCIWPOXNX-QGVFFIPKSA-N
SMILES
Cc1cnc(C(=O)NC2CCN(C(=O)[C@@H](CC3CCCCC3)NC3CCCCC3)CC2C(=O)NCc2ccc(CN)cc2)s1
Aliases
BDBM498894 (preferred) N-[4-(aminomethyl)benzyl]-1-(N,3-dicyclohexyl-D-alanyl)-4-{[(5-methyl-1,3-thiazol-2-yl)carbonyl]amino}pi-peridine-3-carboxamide (source_name) BDBM498894 (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:BDBM498894 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM498894 Open - 10.7270/Q2QF8X0T
PubChem CID154623822 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cnc(C(=O)NC2CCN(C(=O)[C@@H](CC3CCCCC3)NC3CCCCC3)CC2C(=O)NCc2ccc(CN)cc2)s1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB020875/BDB020875.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB020875/BDB020875.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB020875/BDB020875.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB020875/BDB020875.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB020875/BDB020875.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM498894 IC50 73 nM High DOI: 10.7270/Q2QF8X0T 1