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BDBM50347007

E3L053386
Internal ID: BDB053386
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB053386/BDB053386.sdf
Basic Properties
Compound ID
E3L053386
Internal ID
BDB053386
Molecular formula
C25H32Cl2N4O3
Molecular weight
507.462000
Exact mass
506.185146
XLogP
3.6347
TPSA
75.6000
HBA / HBD
5 / 2
Rotatable bonds
9
Heavy atoms / rings
34 / 4
Activity summary
IC50 unknown 7.10000000 nM
2 activity record(s) imported
InChIKey
RJAJLJQGZUGFPU-RTWAWAEBSA-N
SMILES
COCCNc1cc(Cl)c(Cl)c(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccn(C)c(=O)c2)C2CC2)c1
Aliases
BDBM50347007 (preferred) (3R,4S)-N-cyclopropyl-N-[[2,3-dichloro-5-(2-methoxyethylamino)phenyl]methyl]-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide (source_name) BDBM50347007 (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:BDBM50347007 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50347007 Open - 10.1016/j.bmcl.2011.05.013 PMID: 21621998
PubChem CID44482139 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COCCNc1cc(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/BDB053386/BDB053386.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB053386/BDB053386.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB053386/BDB053386.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB053386/BDB053386.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB053386/BDB053386.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50347007 IC50 26 nM High DOI: 10.1016/j.bmcl.2011.05.013
PMID: 21621998 		1
Renin
P00797
E3 ligase component 		BindingDB:BDBM50347007 IC50 7.1 nM Very high DOI: 10.1016/j.bmcl.2011.05.013
PMID: 21621998 		1