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BDBM50259458

E3L050128
Internal ID: BDB050128
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB050128/BDB050128.sdf
Basic Properties
Compound ID
E3L050128
Internal ID
BDB050128
Molecular formula
C38H41BrCl2N4O4
Molecular weight
768.580000
Exact mass
766.168823
XLogP
6.9406
TPSA
104.9700
HBA / HBD
5 / 2
Rotatable bonds
14
Heavy atoms / rings
49 / 6
Activity summary
IC50 unknown 0.55000000 nM
2 activity record(s) imported
InChIKey
PNFMKRFBBKGWQG-UHFFFAOYSA-N
SMILES
NC(=O)CCCC(=O)N1CC2CC(c3ccc(CCCOc4cc(Cl)ccc4Br)cc3)=C(C(=O)N(Cc3ccccc3Cl)C3CC3)C(C1)N2
Aliases
BDBM50259458 (preferred) BDBM50259458 (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:BDBM50259458 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50259458 Open - 10.1021/jm900022f PMID: 19358611
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready NC(=O)CCCC(=O)N1CC2CC(c3ccc(CCCOc4cc(Cl)ccc4Br)cc3)=C(C(=O)N(Cc3ccccc3Cl)C3CC3)C(C1)N2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB050128/BDB050128.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB050128/BDB050128.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB050128/BDB050128.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB050128/BDB050128.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB050128/BDB050128.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50259458 IC50 56 nM High DOI: 10.1021/jm900022f
PMID: 19358611 		1
Renin
P00797
E3 ligase component 		BindingDB:BDBM50259458 IC50 0.55 nM Very high DOI: 10.1021/jm900022f
PMID: 19358611 		1