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BDBM50259463

E3L050133
Internal ID: BDB050133
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB050133/BDB050133.sdf
Basic Properties
Compound ID
E3L050133
Internal ID
BDB050133
Molecular formula
C36H41Cl3N4O2
Molecular weight
668.109000
Exact mass
666.229510
XLogP
6.9168
TPSA
56.8400
HBA / HBD
5 / 2
Rotatable bonds
11
Heavy atoms / rings
45 / 6
Activity summary
IC50 unknown 2.30000000 nM
2 activity record(s) imported
InChIKey
PHOFYLNFVYKSAW-UHFFFAOYSA-N
SMILES
COc1cccc(CN(C(=O)C2=C(c3ccc(CCN(C)Cc4c(Cl)ccc(Cl)c4Cl)cc3)CC3CNCC2N3)C2CC2)c1C
Aliases
BDBM50259463 (preferred) BDBM50259463 (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:BDBM50259463 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50259463 Open - 10.1021/jm900022f PMID: 19358611
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cccc(CN(C(=O)C2=C(c3ccc(CCN(C)Cc4c(Cl)ccc(Cl)c4Cl)cc3)CC3CNCC2N3)C2CC2)c1C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB050133/BDB050133.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB050133/BDB050133.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB050133/BDB050133.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB050133/BDB050133.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB050133/BDB050133.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50259463 IC50 2.3 nM Very high DOI: 10.1021/jm900022f
PMID: 19358611 		1
Renin
P00797
E3 ligase component 		BindingDB:BDBM50259463 IC50 120 nM Moderate DOI: 10.1021/jm900022f
PMID: 19358611 		1