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BDBM50346995

E3L053374
Internal ID: BDB053374
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB053374/BDB053374.sdf
Basic Properties
Compound ID
E3L053374
Internal ID
BDB053374
Molecular formula
C26H30Cl2N4O2
Molecular weight
501.458000
Exact mass
500.174582
XLogP
4.4227
TPSA
78.1300
HBA / HBD
4 / 1
Rotatable bonds
8
Heavy atoms / rings
34 / 4
Activity summary
IC50 unknown 4.90000000 nM
2 activity record(s) imported
InChIKey
SZTQWKJSSWHXLL-YADHBBJMSA-N
SMILES
Cn1ccc([C@H]2CCNC[C@@H]2C(=O)N(Cc2cc(CCCC#N)cc(Cl)c2Cl)C2CC2)cc1=O
Aliases
BDBM50346995 (preferred) (3R,4S)-N-cyclopropyl-N-[[2,3-dichloro-5-(3-cyanopropyl)phenyl]methyl]-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide (source_name) BDBM50346995 (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:BDBM50346995 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50346995 Open - 10.1016/j.bmcl.2011.05.013 PMID: 21621998
PubChem CID56673420 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(CCCC#N)cc(Cl)c2Cl)C2CC2)cc1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB053374/BDB053374.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB053374/BDB053374.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB053374/BDB053374.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB053374/BDB053374.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB053374/BDB053374.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50346995 IC50 4.9 nM Very high DOI: 10.1016/j.bmcl.2011.05.013
PMID: 21621998 		1
Renin
P00797
E3 ligase component 		BindingDB:BDBM50346995 IC50 10 nM Very high DOI: 10.1016/j.bmcl.2011.05.013
PMID: 21621998 		1