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BDBM50346996

E3L053375
Internal ID: BDB053375
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB053375/BDB053375.sdf
Basic Properties
Compound ID
E3L053375
Internal ID
BDB053375
Molecular formula
C25H28Cl2N4O2
Molecular weight
487.431000
Exact mass
486.158931
XLogP
4.0326
TPSA
78.1300
HBA / HBD
4 / 1
Rotatable bonds
7
Heavy atoms / rings
33 / 4
Activity summary
IC50 unknown 8.50000000 nM
2 activity record(s) imported
InChIKey
SBUZQQVTBNOWMS-RTWAWAEBSA-N
SMILES
Cn1ccc([C@H]2CCNC[C@@H]2C(=O)N(Cc2cc(CCC#N)cc(Cl)c2Cl)C2CC2)cc1=O
Aliases
BDBM50346996 (preferred) (3R,4S)-N-cyclopropyl-N-[[2,3-dichloro-5-(2-cyanoethyl)phenyl]methyl]-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide (source_name) BDBM50346996 (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:BDBM50346996 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50346996 Open - 10.1016/j.bmcl.2011.05.013 PMID: 21621998
PubChem CID44481861 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1ccc([C@H]2CCNC[C@@H]2C(=O)N(Cc2cc(CCC#N)cc(Cl)c2Cl)C2CC2)cc1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB053375/BDB053375.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB053375/BDB053375.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB053375/BDB053375.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB053375/BDB053375.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB053375/BDB053375.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50346996 IC50 17 nM High DOI: 10.1016/j.bmcl.2011.05.013
PMID: 21621998 		1
Renin
P00797
E3 ligase component 		BindingDB:BDBM50346996 IC50 8.5 nM Very high DOI: 10.1016/j.bmcl.2011.05.013
PMID: 21621998 		1