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BDBM50352982

E3L053759
Internal ID: BDB053759
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB053759/BDB053759.sdf
Basic Properties
Compound ID
E3L053759
Internal ID
BDB053759
Molecular formula
C33H32N4O2
Molecular weight
516.645000
Exact mass
516.252526
XLogP
6.0913
TPSA
59.3900
HBA / HBD
4 / 1
Rotatable bonds
6
Heavy atoms / rings
39 / 6
Activity summary
IC50 unknown 152.00000000 nM
1 activity record(s) imported
InChIKey
SESUGWVGPKXMLN-MHZLTWQESA-N
SMILES
Cc1cccc(C)c1Oc1c(C(=O)N2CCNC[C@@H]2Cc2ccccc2)c2ncccc2n1-c1ccccc1
Aliases
BDBM50352982 (preferred) [(2S)-2-benzylpiperazin-1-yl]-[2-(2,6-dimethylphenoxy)-1-phenylpyrrolo[3,2-b]pyridin-3-yl]methanone (source_name) BDBM50352982 (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:BDBM50352982 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50352982 Open - 10.1016/j.bmcl.2011.06.114 PMID: 21840218
PubChem CID56675444 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cccc(C)c1Oc1c(C(=O)N2CCNC[C@@H]2Cc2ccccc2)c2ncccc2n1-c1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB053759/BDB053759.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB053759/BDB053759.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB053759/BDB053759.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB053759/BDB053759.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB053759/BDB053759.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50352982 IC50 152 nM Moderate DOI: 10.1016/j.bmcl.2011.06.114
PMID: 21840218 		1