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BDBM212507

E3L008586
Internal ID: BDB008586
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB008586/BDB008586.sdf
Basic Properties
Compound ID
E3L008586
Internal ID
BDB008586
Molecular formula
C22H32N4O3
Molecular weight
400.523000
Exact mass
400.247441
XLogP
2.5033
TPSA
68.6200
HBA / HBD
5 / 1
Rotatable bonds
9
Heavy atoms / rings
29 / 4
Activity summary
IC50 unknown 6.40000000 nM
2 activity record(s) imported
InChIKey
HTPOHBATMJWRIW-OXJNMPFZSA-N
SMILES
COCCCCn1cc([C@H](C)N(C(=O)[C@H]2CNCCO2)C2CC2)c2cccnc21
Aliases
BDBM212507 (preferred) (2R)-N-cyclopropyl-N-[(1S)-1-[1-(4-methoxybutyl)pyrrolo[2,3-b]pyridin-3-yl]ethyl]morpholine-2-carboxamide (source_name) BDBM212507 (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:BDBM212507 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM212507 Open - 10.7270/Q20V8BMG; 10.7270/Q26M38WS
PubChem CID68310599 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COCCCCn1cc([C@H](C)N(C(=O)[C@H]2CNCCO2)C2CC2)c2cccnc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB008586/BDB008586.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB008586/BDB008586.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB008586/BDB008586.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB008586/BDB008586.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB008586/BDB008586.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM212507 IC50 6.4 nM Very high DOI: 10.7270/Q20V8BMG 1
Renin
P00797
E3 ligase component 		BindingDB:BDBM212507 IC50 6.4 nM Very high DOI: 10.7270/Q26M38WS 1