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BDBM50210075

E3L048571
Internal ID: BDB048571
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB048571/BDB048571.sdf
Basic Properties
Compound ID
E3L048571
Internal ID
BDB048571
Molecular formula
C29H33N7O3
Molecular weight
527.629000
Exact mass
527.264488
XLogP
3.8895
TPSA
122.1100
HBA / HBD
7 / 2
Rotatable bonds
2
Heavy atoms / rings
39 / 5
Activity summary
IC50 > 200000.00000000 nM
1 activity record(s) imported
InChIKey
ZVYLYYBRLJOHMS-UHFFFAOYSA-N
SMILES
Cc1nc(N)cc2c1CNC(=O)c1cnn(c1)Cc1ccc(Cn3cccn3)cc1OCCCC=CCCO2
Aliases
BDBM50210075 (preferred) 20-Amino-22-methyl-6-(pyrazol-1-ylmethyl)-9,17-dioxa-1,21,25,29-tetrazatetracyclo[25.2.1.03,8.018,23]triaconta-3(8),4,6,13,18,20,22,27(30),28-nonaen-26-one (source_name) BDBM50210075 (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:BDBM50210075 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50210075 Open - 10.1021/acsmedchemlett.6b00384 PMID: 28197309
PubChem CID134131303 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1nc(N)cc2c1CNC(=O)c1cnn(c1)Cc1ccc(Cn3cccn3)cc1OCCCC=CCCO2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB048571/BDB048571.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB048571/BDB048571.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB048571/BDB048571.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB048571/BDB048571.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB048571/BDB048571.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM50210075 IC50 >200000 nM Low DOI: 10.1021/acsmedchemlett.6b00384
PMID: 28197309 		1