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BDBM50608359

E3L063012
Internal ID: BDB063012
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB063012/BDB063012.sdf
Basic Properties
Compound ID
E3L063012
Internal ID
BDB063012
Molecular formula
C74H102N20O18S3
Molecular weight
1655.953000
Exact mass
1654.684309
XLogP
-4.0134
TPSA
606.9600
HBA / HBD
23 / 21
Rotatable bonds
20
Heavy atoms / rings
115 / 7
Activity summary
Ki > 50000.00000000 nM
1 activity record(s) imported
InChIKey
NATBJNOLJXJRBB-UHFFFAOYSA-N
SMILES
CC(=O)NC1CSCc2cc3cc(c2)CSC(C(N)=O)NC(=O)C(CC(C)C)NC(=O)C(CC(=O)O)NC(=O)C(CCC(N)=O)NC(=O)C(Cc2c[nH]cn2)NCC(C)NC(=O)C(CSC3)NC(=O)C(CCCNC(=N)N)NC(=O)C(Cc2ccc(O)cc2)NC(=O)C2CCN2C(=O)C(Cc2ccccc2)NC(=O)C(CO)NC1=O
Aliases
BDBM50608359 (preferred) BDBM50608359 (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:BDBM50608359 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50608359 Open - 10.7270/Q2R215K6 PMID: 32066009
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Reference CC(=O)NC1CSCc2cc3cc(c2)CSC(C(N)=O)NC(=O)C(CC(C)C)NC(=O)C(CC(=O)O)NC(=O)C(CCC(N)=O)NC(=O)C(Cc2c[nH]cn2)NCC(C)NC(=O)C(CSC3)NC(=O)C(CCCNC(=N)N)NC(=O)C(Cc2ccc(O)cc2)NC(=O)C2CCN2C(=O)C(Cc2ccccc2)NC(=O)C(CO)NC1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB063012/BDB063012.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063012/BDB063012.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063012/BDB063012.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063012/BDB063012.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063012/BDB063012.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM50608359 Ki >50000 nM Low DOI: 10.7270/Q2R215K6
PMID: 32066009 		1