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BDBM212528

E3L008607
Internal ID: BDB008607
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB008607/BDB008607.sdf
Basic Properties
Compound ID
E3L008607
Internal ID
BDB008607
Molecular formula
C22H32ClN5O2
Molecular weight
433.984000
Exact mass
433.224453
XLogP
2.6480
TPSA
71.4200
HBA / HBD
5 / 2
Rotatable bonds
8
Heavy atoms / rings
30 / 4
Activity summary
IC50 unknown 15.00000000 nM
2 activity record(s) imported
InChIKey
LGEJHNUSHWOFFH-XCWJXAQQSA-N
SMILES
COCCCn1nc(C)c2c(Cl)cc(C(C)N(C(=O)[C@H]3CNCCN3)C3CC3)cc21
Aliases
BDBM212528 (preferred) (2R)-N-[1-[4-chloro-1-(3-methoxypropyl)-3-methylindazol-6-yl]ethyl]-N-cyclopropylpiperazine-2-carboxamide (source_name) BDBM212528 (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:BDBM212528 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM212528 Open - 10.7270/Q20V8BMG; 10.7270/Q26M38WS
PubChem CID89939537 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COCCCn1nc(C)c2c(Cl)cc(C(C)N(C(=O)[C@H]3CNCCN3)C3CC3)cc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB008607/BDB008607.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB008607/BDB008607.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB008607/BDB008607.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB008607/BDB008607.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB008607/BDB008607.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM212528 IC50 15 nM High DOI: 10.7270/Q26M38WS 1
Renin
P00797
E3 ligase component 		BindingDB:BDBM212528 IC50 15 nM High DOI: 10.7270/Q20V8BMG 1