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BDBM50340413

E3L053177
Internal ID: BDB053177
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB053177/BDB053177.sdf
Basic Properties
Compound ID
E3L053177
Internal ID
BDB053177
Molecular formula
C40H48Cl2N2O7
Molecular weight
739.737000
Exact mass
738.283857
XLogP
7.3224
TPSA
106.5600
HBA / HBD
7 / 2
Rotatable bonds
18
Heavy atoms / rings
51 / 6
Activity summary
IC50 unknown 0.02700000 nM
2 activity record(s) imported
InChIKey
CGKWKTZGGPMTQN-AQZQMVTRSA-N
SMILES
COCCCc1cc(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)C2CC2)cc(OC[C@H]2C[C@@H]2C(=O)O)c1
Aliases
BDBM50340413 (preferred) BDBM50340413 (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:BDBM50340413 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50340413 Open - 10.1016/j.bmcl.2011.02.067 PMID: 21429746
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COCCCc1cc(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)C2CC2)cc(OC[C@H]2C[C@@H]2C(=O)O)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB053177/BDB053177.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB053177/BDB053177.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB053177/BDB053177.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB053177/BDB053177.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB053177/BDB053177.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50340413 IC50 1.1 nM Very high DOI: 10.1016/j.bmcl.2011.02.067
PMID: 21429746 		1
Renin
P00797
E3 ligase component 		BindingDB:BDBM50340413 IC50 0.027 nM Very high DOI: 10.1016/j.bmcl.2011.02.067
PMID: 21429746 		1