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BDBM50352977

E3L053754
Internal ID: BDB053754
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB053754/BDB053754.sdf
Basic Properties
Compound ID
E3L053754
Internal ID
BDB053754
Molecular formula
C28H30N4O2
Molecular weight
454.574000
Exact mass
454.236876
XLogP
5.2586
TPSA
59.3900
HBA / HBD
4 / 1
Rotatable bonds
5
Heavy atoms / rings
34 / 5
Activity summary
IC50 unknown 455.00000000 nM
1 activity record(s) imported
InChIKey
KNUIWMFAPWCYTC-NRFANRHFSA-N
SMILES
CC[C@H]1CN(C(=O)c2c(Oc3c(C)cccc3C)n(-c3ccccc3)c3cccnc23)CCN1
Aliases
BDBM50352977 (preferred) [2-(2,6-dimethylphenoxy)-1-phenylpyrrolo[3,2-b]pyridin-3-yl]-[(3S)-3-ethylpiperazin-1-yl]methanone (source_name) BDBM50352977 (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:BDBM50352977 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50352977 Open - 10.1016/j.bmcl.2011.06.114 PMID: 21840218
PubChem CID56661691 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC[C@H]1CN(C(=O)c2c(Oc3c(C)cccc3C)n(-c3ccccc3)c3cccnc23)CCN1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB053754/BDB053754.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB053754/BDB053754.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB053754/BDB053754.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB053754/BDB053754.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB053754/BDB053754.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50352977 IC50 455 nM Moderate DOI: 10.1016/j.bmcl.2011.06.114
PMID: 21840218 		1