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BDBM212512

E3L008591
Internal ID: BDB008591
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB008591/BDB008591.sdf
Basic Properties
Compound ID
E3L008591
Internal ID
BDB008591
Molecular formula
C22H31FN4O3
Molecular weight
418.513000
Exact mass
418.238019
XLogP
2.5607
TPSA
68.6200
HBA / HBD
5 / 1
Rotatable bonds
8
Heavy atoms / rings
30 / 4
Activity summary
IC50 unknown 0.60000000 nM
2 activity record(s) imported
InChIKey
OCXRBMZFTAFVRZ-FOIQADDNSA-N
SMILES
COCCCn1nc(C)c2c(F)cc([C@@H](C)N(C(=O)[C@H]3CNCCO3)C3CC3)cc21
Aliases
BDBM212512 (preferred) (2R)-N-cyclopropyl-N-[(1R)-1-[4-fluoro-1-(3-methoxypropyl)-3-methylindazol-6-yl]ethyl]morpholine-2-carboxamide (source_name) BDBM212512 (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:BDBM212512 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM212512 Open - 10.7270/Q20V8BMG; 10.7270/Q26M38WS
PubChem CID117877381 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COCCCn1nc(C)c2c(F)cc([C@@H](C)N(C(=O)[C@H]3CNCCO3)C3CC3)cc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB008591/BDB008591.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB008591/BDB008591.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB008591/BDB008591.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB008591/BDB008591.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB008591/BDB008591.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM212512 IC50 0.6 nM Very high DOI: 10.7270/Q20V8BMG 1
Renin
P00797
E3 ligase component 		BindingDB:BDBM212512 IC50 0.6 nM Very high DOI: 10.7270/Q26M38WS 1