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BDBM18014

E3L000320
Internal ID: BDB000320
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB000320/BDB000320.sdf
Basic Properties
Compound ID
E3L000320
Internal ID
BDB000320
Molecular formula
C19H19Cl2N5
Molecular weight
388.302000
Exact mass
387.101751
XLogP
4.7893
TPSA
89.8500
HBA / HBD
5 / 3
Rotatable bonds
5
Heavy atoms / rings
26 / 3
Activity summary
IC50 unknown 27000.00000000 nM
2 activity record(s) imported
InChIKey
RBIUIGNTQJKKIX-UHFFFAOYSA-N
SMILES
CCc1nc(N)nc(N)c1-c1ccc(NCc2ccc(Cl)c(Cl)c2)cc1
Aliases
BDBM18014 (preferred) 5-(4-{[(3,4-Dichlorophenyl)methyl]amino}phenyl)-6-ethylpyrimidine-2,4-diamine (source_name) BDBM18014 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P00797 REN
Renin		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM18014 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM18014 Open - 10.1016/j.bmcl.2007.04.052; 10.1021/jm901885s PMID: 17482464; 20731374
PubChem CID11280673 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCc1nc(N)nc(N)c1-c1ccc(NCc2ccc(Cl)c(Cl)c2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB000320/BDB000320.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB000320/BDB000320.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB000320/BDB000320.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB000320/BDB000320.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB000320/BDB000320.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM18014 IC50 27000 nM Low DOI: 10.1016/j.bmcl.2007.04.052
PMID: 17482464 		1
Renin
P00797
E3 ligase component 		BindingDB:BDBM18014 IC50 27000 nM Low DOI: 10.1021/jm901885s
PMID: 20731374 		1