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BDBM50346994

E3L053373
Internal ID: BDB053373
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB053373/BDB053373.sdf
Basic Properties
Compound ID
E3L053373
Internal ID
BDB053373
Molecular formula
C25H31Cl2N3O3
Molecular weight
492.447000
Exact mass
491.174247
XLogP
3.7653
TPSA
63.5700
HBA / HBD
4 / 1
Rotatable bonds
8
Heavy atoms / rings
33 / 4
Activity summary
IC50 unknown 0.60000000 nM
2 activity record(s) imported
InChIKey
VWRLHSUMSWLCDO-RTWAWAEBSA-N
SMILES
COCCc1cc(Cl)c(Cl)c(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccn(C)c(=O)c2)C2CC2)c1
Aliases
BDBM50346994 (preferred) (3R,4S)-N-cyclopropyl-N-[[2,3-dichloro-5-(2-methoxyethyl)phenyl]methyl]-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide (source_name) BDBM50346994 (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:BDBM50346994 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50346994 Open - 10.1016/j.bmcl.2011.05.013 PMID: 21621998
PubChem CID44481321 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COCCc1cc(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/BDB053373/BDB053373.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB053373/BDB053373.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB053373/BDB053373.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB053373/BDB053373.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB053373/BDB053373.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50346994 IC50 0.6 nM Very high DOI: 10.1016/j.bmcl.2011.05.013
PMID: 21621998 		1
Renin
P00797
E3 ligase component 		BindingDB:BDBM50346994 IC50 2.2 nM Very high DOI: 10.1016/j.bmcl.2011.05.013
PMID: 21621998 		1