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BDBM50311809

E3L051937
Internal ID: BDB051937
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB051937/BDB051937.sdf
Basic Properties
Compound ID
E3L051937
Internal ID
BDB051937
Molecular formula
C35H37ClF2N2O3
Molecular weight
607.141000
Exact mass
606.246077
XLogP
7.4159
TPSA
50.8000
HBA / HBD
4 / 1
Rotatable bonds
11
Heavy atoms / rings
43 / 6
Activity summary
IC50 unknown 0.74000000 nM
2 activity record(s) imported
InChIKey
VFOWARSAQYEEOG-FYBSXPHGSA-N
SMILES
COc1cccc(CN(C(=O)C2=C(c3ccc(CCCOc4c(F)ccc(F)c4Cl)cc3)C[C@H]3CC[C@H]2N3)C2CC2)c1C
Aliases
BDBM50311809 (preferred) 4-(4-(3-(2-chloro-3,6-difluorophenoxy)propyl)phenyl)-N-cyclopropyl-N-(3-methoxy-2-methylbenzyl)-2,4a,5,6,7,7a-hexahydro-1H-cyclopenta[b]pyridine-3-carboxamide (source_name) BDBM50311809 (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:BDBM50311809 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50311809 Open - 10.1016/j.bmcl.2009.09.104 PMID: 19853442
PubChem CID46880063 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cccc(CN(C(=O)C2=C(c3ccc(CCCOc4c(F)ccc(F)c4Cl)cc3)C[C@H]3CC[C@H]2N3)C2CC2)c1C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB051937/BDB051937.sdf RDKit 3D generation failed; generated from canonical SMILES by Open Babel fallback
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB051937/BDB051937.mol2 RDKit 3D generation failed; generated from canonical SMILES by Open Babel fallback
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB051937/BDB051937.pdbqt RDKit 3D generation failed; generated from canonical SMILES by Open Babel fallback
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB051937/BDB051937.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB051937/BDB051937.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50311809 IC50 0.74 nM Very high DOI: 10.1016/j.bmcl.2009.09.104
PMID: 19853442 		1
Renin
P00797
E3 ligase component 		BindingDB:BDBM50311809 IC50 43 nM High DOI: 10.1016/j.bmcl.2009.09.104
PMID: 19853442 		1