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BDBM212547

E3L008626
Internal ID: BDB008626
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB008626/BDB008626.sdf
Basic Properties
Compound ID
E3L008626
Internal ID
BDB008626
Molecular formula
C23H34N4O2
Molecular weight
398.551000
Exact mass
398.268176
XLogP
3.4328
TPSA
59.3900
HBA / HBD
4 / 1
Rotatable bonds
9
Heavy atoms / rings
29 / 4
Activity summary
IC50 unknown 16.00000000 nM
2 activity record(s) imported
InChIKey
HSKVJYZVNXEPBI-UHFFFAOYSA-N
SMILES
COCCCCn1cc(C(C)N(C(=O)C2CCNC2)C2CC2)c2ccc(C)nc21
Aliases
BDBM212547 (preferred) N-cyclopropyl-N-[1-[1-(4-methoxybutyl)-6-methylpyrrolo[2,3-b]pyridin-3-yl]ethyl]pyrrolidine-3-carboxamide (source_name) BDBM212547 (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:BDBM212547 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM212547 Open - 10.7270/Q20V8BMG; 10.7270/Q26M38WS
PubChem CID124201701 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COCCCCn1cc(C(C)N(C(=O)C2CCNC2)C2CC2)c2ccc(C)nc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB008626/BDB008626.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB008626/BDB008626.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB008626/BDB008626.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB008626/BDB008626.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB008626/BDB008626.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM212547 IC50 16 nM High DOI: 10.7270/Q20V8BMG 1
Renin
P00797
E3 ligase component 		BindingDB:BDBM212547 IC50 16 nM High DOI: 10.7270/Q26M38WS 1