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BDBM50355522

E3L053846
Internal ID: BDB053846
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB053846/BDB053846.sdf
Basic Properties
Compound ID
E3L053846
Internal ID
BDB053846
Molecular formula
C31H31F3N4O2
Molecular weight
548.609000
Exact mass
548.239911
XLogP
4.7986
TPSA
70.3900
HBA / HBD
4 / 2
Rotatable bonds
7
Heavy atoms / rings
40 / 6
Activity summary
IC50 unknown 0.04000000 nM
2 activity record(s) imported
InChIKey
WUJLFXTVWGUSLT-XJFCNFDWSA-N
SMILES
Cc1cc(Cn2cc(CN(C(=O)[C@H]3CNCC[C@]3(O)c3ccc(F)c(F)c3)C3CC3)c3c(F)cccc32)ccn1
Aliases
BDBM50355522 (preferred) (3S,4R)-N-cyclopropyl-4-(3,4-difluorophenyl)-N-[[4-fluoro-1-[(2-methyl-4-pyridinyl)methyl]indol-3-yl]methyl]-4-hydroxypiperidine-3-carboxamide (source_name) BDBM50355522 (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:BDBM50355522 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50355522 Open - 10.1016/j.bmcl.2011.05.014 PMID: 21641209
PubChem CID53307957 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(Cn2cc(CN(C(=O)[C@H]3CNCC[C@]3(O)c3ccc(F)c(F)c3)C3CC3)c3c(F)cccc32)ccn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB053846/BDB053846.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB053846/BDB053846.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB053846/BDB053846.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB053846/BDB053846.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB053846/BDB053846.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50355522 IC50 0.04 nM Very high DOI: 10.1016/j.bmcl.2011.05.014
PMID: 21641209 		1
Renin
P00797
E3 ligase component 		BindingDB:BDBM50355522 IC50 0.36 nM Very high DOI: 10.1016/j.bmcl.2011.05.014
PMID: 21641209 		1