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BDBM50352895

E3L053692
Internal ID: BDB053692
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB053692/BDB053692.sdf
Basic Properties
Compound ID
E3L053692
Internal ID
BDB053692
Molecular formula
C27H33FN4O3
Molecular weight
480.584000
Exact mass
480.253669
XLogP
3.2794
TPSA
90.3600
HBA / HBD
4 / 3
Rotatable bonds
5
Heavy atoms / rings
35 / 5
Activity summary
IC50 unknown 1100.00000000 nM
1 activity record(s) imported
InChIKey
JGUFKNODFOVETJ-LJQANCHMSA-N
SMILES
Cc1c(F)cccc1Cc1c(C(=O)N2CCN[C@@H](CO)C2)c2c[nH]c(=O)cc2n1C1CCCCC1
Aliases
BDBM50352895 (preferred) 1-cyclohexyl-2-[(3-fluoro-2-methylphenyl)methyl]-3-[(3R)-3-(hydroxymethyl)piperazine-1-carbonyl]-5H-pyrrolo[3,2-c]pyridin-6-one (source_name) BDBM50352895 (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:BDBM50352895 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50352895 Open - 10.1016/j.bmcl.2011.06.112 PMID: 21840215
PubChem CID56668556 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1c(F)cccc1Cc1c(C(=O)N2CCN[C@@H](CO)C2)c2c[nH]c(=O)cc2n1C1CCCCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB053692/BDB053692.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB053692/BDB053692.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB053692/BDB053692.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB053692/BDB053692.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB053692/BDB053692.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50352895 IC50 1100 nM Low DOI: 10.1016/j.bmcl.2011.06.112
PMID: 21840215 		1