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BDBM50347013

E3L053392
Internal ID: BDB053392
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB053392/BDB053392.sdf
Basic Properties
Compound ID
E3L053392
Internal ID
BDB053392
Molecular formula
C29H36N4O3
Molecular weight
488.632000
Exact mass
488.278741
XLogP
3.3968
TPSA
76.4600
HBA / HBD
5 / 1
Rotatable bonds
9
Heavy atoms / rings
36 / 5
Activity summary
IC50 unknown 1.40000000 nM
2 activity record(s) imported
InChIKey
AIHPSRCSQFDKTK-RSXGOPAZSA-N
SMILES
COCCCc1cc(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccn(C)c(=O)c2)C2CC2)c2ccccc2n1
Aliases
BDBM50347013 (preferred) (3R,4S)-N-cyclopropyl-N-[[2-(3-methoxypropyl)quinolin-4-yl]methyl]-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide (source_name) BDBM50347013 (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:BDBM50347013 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50347013 Open - 10.1016/j.bmcl.2011.05.013 PMID: 21621998
PubChem CID44481860 Open -
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]2c2ccn(C)c(=O)c2)C2CC2)c2ccccc2n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB053392/BDB053392.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB053392/BDB053392.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB053392/BDB053392.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB053392/BDB053392.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB053392/BDB053392.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50347013 IC50 3 nM Very high DOI: 10.1016/j.bmcl.2011.05.013
PMID: 21621998 		1
Renin
P00797
E3 ligase component 		BindingDB:BDBM50347013 IC50 1.4 nM Very high DOI: 10.1016/j.bmcl.2011.05.013
PMID: 21621998 		1