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BDBM50380982

E3L054530
Internal ID: BDB054530
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB054530/BDB054530.sdf
Basic Properties
Compound ID
E3L054530
Internal ID
BDB054530
Molecular formula
C25H26BrF2N3O3
Molecular weight
534.401000
Exact mass
533.112560
XLogP
4.6797
TPSA
76.3900
HBA / HBD
5 / 2
Rotatable bonds
7
Heavy atoms / rings
34 / 4
Activity summary
IC50 unknown 0.17000000 nM
2 activity record(s) imported
InChIKey
CYMWJUNBUBLPTM-CLOONOSVSA-N
SMILES
CO[C@]1(c2ccc(F)c(F)c2)CCNC[C@@H]1c1noc(-c2ccccc2CCNC(C)=O)c1Br
Aliases
BDBM50380982 (preferred) N-[2-[2-[4-bromo-3-[(3R,4R)-4-(3,4-difluorophenyl)-4-methoxypiperidin-3-yl]-1,2-oxazol-5-yl]phenyl]ethyl]acetamide (source_name) BDBM50380982 (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:BDBM50380982 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50380982 Open - 10.1016/j.bmcl.2012.03.014 PMID: 22450130
PubChem CID46932234 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CO[C@]1(c2ccc(F)c(F)c2)CCNC[C@@H]1c1noc(-c2ccccc2CCNC(C)=O)c1Br keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB054530/BDB054530.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB054530/BDB054530.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB054530/BDB054530.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB054530/BDB054530.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB054530/BDB054530.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50380982 IC50 1.2 nM Very high DOI: 10.1016/j.bmcl.2012.03.014
PMID: 22450130 		1
Renin
P00797
E3 ligase component 		BindingDB:BDBM50380982 IC50 0.17 nM Very high DOI: 10.1016/j.bmcl.2012.03.014
PMID: 22450130 		1