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BDBM50346997

E3L053376
Internal ID: BDB053376
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB053376/BDB053376.sdf
Basic Properties
Compound ID
E3L053376
Internal ID
BDB053376
Molecular formula
C26H32Cl2N4O3
Molecular weight
519.473000
Exact mass
518.185146
XLogP
3.2550
TPSA
83.4400
HBA / HBD
4 / 2
Rotatable bonds
8
Heavy atoms / rings
35 / 4
Activity summary
IC50 unknown 4.50000000 nM
2 activity record(s) imported
InChIKey
BMQOLTKSGXBCPY-YADHBBJMSA-N
SMILES
CC(=O)NCCc1cc(Cl)c(Cl)c(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccn(C)c(=O)c2)C2CC2)c1
Aliases
BDBM50346997 (preferred) (3R,4S)-N-[[5-(2-acetamidoethyl)-2,3-dichlorophenyl]methyl]-N-cyclopropyl-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide (source_name) BDBM50346997 (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:BDBM50346997 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50346997 Open - 10.1016/j.bmcl.2011.05.013 PMID: 21621998
PubChem CID56666970 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)NCCc1cc(Cl)c(Cl)c(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccn(C)c(=O)c2)C2CC2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB053376/BDB053376.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB053376/BDB053376.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB053376/BDB053376.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB053376/BDB053376.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB053376/BDB053376.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50346997 IC50 9 nM Very high DOI: 10.1016/j.bmcl.2011.05.013
PMID: 21621998 		1
Renin
P00797
E3 ligase component 		BindingDB:BDBM50346997 IC50 4.5 nM Very high DOI: 10.1016/j.bmcl.2011.05.013
PMID: 21621998 		1