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BDBM50347010

E3L053389
Internal ID: BDB053389
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB053389/BDB053389.sdf
Basic Properties
Compound ID
E3L053389
Internal ID
BDB053389
Molecular formula
C27H36BrN3O3
Molecular weight
530.507000
Exact mass
529.194004
XLogP
3.9195
TPSA
63.5700
HBA / HBD
4 / 1
Rotatable bonds
9
Heavy atoms / rings
34 / 4
Activity summary
IC50 unknown 1.00000000 nM
3 activity record(s) imported
InChIKey
HELJPBHTIIYJPZ-RPWUZVMVSA-N
SMILES
COCCCc1cc(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccn(C)c(=O)c2)C2CC2)cc(Br)c1C
Aliases
BDBM50347010 (preferred) (3R,4S)-N-[[3-bromo-5-(3-methoxypropyl)-4-methylphenyl]methyl]-N-cyclopropyl-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide (source_name) BDBM50347010 (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:BDBM50347010 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50347010 Open - 10.1016/j.bmcl.2011.05.013; 10.1016/j.bmcl.2015.02.003 PMID: 21621998; 25728416
PubChem CID44462719 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)cc(Br)c1C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB053389/BDB053389.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB053389/BDB053389.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB053389/BDB053389.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB053389/BDB053389.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB053389/BDB053389.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50347010 IC50 1 nM Very high DOI: 10.1016/j.bmcl.2011.05.013
PMID: 21621998 		1
Renin
P00797
E3 ligase component 		BindingDB:BDBM50347010 IC50 2.4 nM Very high DOI: 10.1016/j.bmcl.2011.05.013
PMID: 21621998 		1
Renin
P00797
E3 ligase component 		BindingDB:BDBM50347010 IC50 1 nM Very high DOI: 10.1016/j.bmcl.2015.02.003
PMID: 25728416 		1