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BDBM50259461

E3L050131
Internal ID: BDB050131
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB050131/BDB050131.sdf
Basic Properties
Compound ID
E3L050131
Internal ID
BDB050131
Molecular formula
C32H36Cl2N4O3S
Molecular weight
627.638000
Exact mass
626.188517
XLogP
6.1115
TPSA
75.7200
HBA / HBD
7 / 2
Rotatable bonds
10
Heavy atoms / rings
42 / 6
Activity summary
IC50 unknown 0.67000000 nM
2 activity record(s) imported
InChIKey
OFUSFLWUWUMATA-AJTFRIOCSA-N
SMILES
Cc1cc(Cl)c(OCCOc2ncc(C3=C(C(=O)N(Cc4cccc(C)c4C)C4CC4)[C@H]4CNC[C@@H](C3)N4)s2)c(Cl)c1
Aliases
BDBM50259461 (preferred) BDBM50259461 (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:BDBM50259461 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50259461 Open - 10.1021/jm900022f PMID: 19358611
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(Cl)c(OCCOc2ncc(C3=C(C(=O)N(Cc4cccc(C)c4C)C4CC4)[C@H]4CNC[C@@H](C3)N4)s2)c(Cl)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB050131/BDB050131.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB050131/BDB050131.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB050131/BDB050131.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB050131/BDB050131.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB050131/BDB050131.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50259461 IC50 23 nM High DOI: 10.1021/jm900022f
PMID: 19358611 		1
Renin
P00797
E3 ligase component 		BindingDB:BDBM50259461 IC50 0.67 nM Very high DOI: 10.1021/jm900022f
PMID: 19358611 		1