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BDBM50330355

E3L052889
Internal ID: BDB052889
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB052889/BDB052889.sdf
Basic Properties
Compound ID
E3L052889
Internal ID
BDB052889
Molecular formula
C35H39Cl2N3O3
Molecular weight
620.621000
Exact mass
619.236847
XLogP
6.6550
TPSA
62.8300
HBA / HBD
5 / 2
Rotatable bonds
10
Heavy atoms / rings
43 / 6
Activity summary
IC50 unknown 0.16000000 nM
3 activity record(s) imported
InChIKey
VKBBVOVNGWGZCA-HVIPQOSHSA-N
SMILES
Cc1cc(Cl)c(OCCOc2ccc(C3=C(C(=O)N(Cc4cccc(C)c4C)C4CC4)[C@H]4CNC[C@@H](C3)N4)cc2)c(Cl)c1
Aliases
BDBM50330355 (preferred) (1r,5s)-N-Cyclopropyl-7-{4-[2-(2,6-Dichloro-4-Methylphenoxy)ethoxy]phenyl}-N-(2,3-Dimethylbenzyl)-3,9-Diazabicyclo[3.3.1]non-6-Ene-6-Carboxamide (source_name) BDBM50330355 (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:BDBM50330355 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50330355 Open - 10.1021/jm901885s; 10.1016/j.ejmech.2011.03.035 PMID: 20731374; 21497958
PubChem CID11578126 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(Cl)c(OCCOc2ccc(C3=C(C(=O)N(Cc4cccc(C)c4C)C4CC4)[C@H]4CNC[C@@H](C3)N4)cc2)c(Cl)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB052889/BDB052889.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB052889/BDB052889.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB052889/BDB052889.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB052889/BDB052889.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB052889/BDB052889.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50330355 IC50 0.2 nM Very high DOI: 10.1021/jm901885s
PMID: 20731374 		1
Renin
P00797
E3 ligase component 		BindingDB:BDBM50330355 IC50 0.16 nM Very high DOI: 10.1016/j.ejmech.2011.03.035
PMID: 21497958 		1
Renin
P00797
E3 ligase component 		BindingDB:BDBM50330355 IC50 19 nM High DOI: 10.1021/jm901885s
PMID: 20731374 		1