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BDBM50608360

E3L063013
Internal ID: BDB063013
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB063013/BDB063013.sdf
Basic Properties
Compound ID
E3L063013
Internal ID
BDB063013
Molecular formula
C57H87N17O12S3
Molecular weight
1298.631000
Exact mass
1297.588224
XLogP
-3.6999
TPSA
491.1200
HBA / HBD
18 / 17
Rotatable bonds
18
Heavy atoms / rings
89 / 4
Activity summary
Ki > 50000.00000000 nM
1 activity record(s) imported
InChIKey
KECRAMBCZUQJGL-UHFFFAOYSA-N
SMILES
CC(N)C(=O)NC1CSCc2cc3cc(c2)CSCC(C(=O)NC(C)C(N)=O)NC(=O)C(CCCNC(=N)N)NC(=O)C(C(C)C)NC(=O)C(CC(N)=O)NC(=O)C(CSC3)NC(=O)C(C)NC(=O)C(CCCCN)NC(=O)C(Cc2ccccc2)NC1=O
Aliases
BDBM50608360 (preferred) BDBM50608360 (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:BDBM50608360 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50608360 Open - 10.7270/Q2R215K6 PMID: 32066009
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Reference CC(N)C(=O)NC1CSCc2cc3cc(c2)CSCC(C(=O)NC(C)C(N)=O)NC(=O)C(CCCNC(=N)N)NC(=O)C(C(C)C)NC(=O)C(CC(N)=O)NC(=O)C(CSC3)NC(=O)C(C)NC(=O)C(CCCCN)NC(=O)C(Cc2ccccc2)NC1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB063013/BDB063013.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063013/BDB063013.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063013/BDB063013.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063013/BDB063013.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063013/BDB063013.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM50608360 Ki >50000 nM Low DOI: 10.7270/Q2R215K6
PMID: 32066009 		1