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BDBM50365563

E3L054158
Internal ID: BDB054158
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB054158/BDB054158.sdf
Basic Properties
Compound ID
E3L054158
Internal ID
BDB054158
Molecular formula
C27H30ClN3O2
Molecular weight
464.009000
Exact mass
463.202655
XLogP
4.2450
TPSA
63.1300
HBA / HBD
3 / 2
Rotatable bonds
6
Heavy atoms / rings
33 / 4
Activity summary
IC50 unknown 2.10000000 nM
2 activity record(s) imported
InChIKey
UMQZMTNEQMDJIG-NOZRDPDXSA-N
SMILES
CC(=O)NCCc1ccccc1-c1ccc([C@H]2CNCC[C@@H]2c2ccn(C)c(=O)c2)c(Cl)c1
Aliases
BDBM50365563 (preferred) N-[2-[2-[3-chloro-4-[(3S,4S)-4-(1-methyl-2-oxo-4-pyridinyl)piperidin-3-yl]phenyl]phenyl]ethyl]acetamide (source_name) BDBM50365563 (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:BDBM50365563 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50365563 Open - 10.1016/j.bmcl.2012.01.044 PMID: 22325946
PubChem CID56962365 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)NCCc1ccccc1-c1ccc([C@H]2CNCC[C@@H]2c2ccn(C)c(=O)c2)c(Cl)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB054158/BDB054158.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB054158/BDB054158.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB054158/BDB054158.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB054158/BDB054158.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB054158/BDB054158.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50365563 IC50 3.4 nM Very high DOI: 10.1016/j.bmcl.2012.01.044
PMID: 22325946 		1
Renin
P00797
E3 ligase component 		BindingDB:BDBM50365563 IC50 2.1 nM Very high DOI: 10.1016/j.bmcl.2012.01.044
PMID: 22325946 		1