< Back to small molecule database

BDBM698946

E3L034626
Internal ID: BDB034626
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB034626/BDB034626.sdf
Basic Properties
Compound ID
E3L034626
Internal ID
BDB034626
Molecular formula
C28H41F2N5O3
Molecular weight
533.664000
Exact mass
533.317747
XLogP
3.4922
TPSA
86.8000
HBA / HBD
6 / 2
Rotatable bonds
9
Heavy atoms / rings
38 / 5
Activity summary
IC50 unknown 1.20000000 nM
1 activity record(s) imported
InChIKey
JCCUQDRTHVTAOP-NMICXILDSA-N
SMILES
CO[C@H]1C[C@H](Nc2cc(C3CC3)cnc2C(=O)N(CC(C)C)C2CNCC(C(=O)N3CCC(F)(F)C3)C2)C1
Aliases
BDBM698946 (preferred) BDBM698946 (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:BDBM698946 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM698946 Open - 10.7270/Q24X5D8M
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CO[C@H]1C[C@H](Nc2cc(C3CC3)cnc2C(=O)N(CC(C)C)C2CNCC(C(=O)N3CCC(F)(F)C3)C2)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB034626/BDB034626.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB034626/BDB034626.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB034626/BDB034626.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB034626/BDB034626.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB034626/BDB034626.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM698946 IC50 1.2 nM Very high DOI: 10.7270/Q24X5D8M 1