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BDBM50289720

E3L051129
Internal ID: BDB051129
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB051129/BDB051129.sdf
Basic Properties
Compound ID
E3L051129
Internal ID
BDB051129
Molecular formula
C29H40ClN5O4
Molecular weight
558.123000
Exact mass
557.276882
XLogP
4.1086
TPSA
143.1300
HBA / HBD
5 / 6
Rotatable bonds
12
Heavy atoms / rings
39 / 4
Activity summary
IC50 unknown 260.00000000 nM
1 activity record(s) imported
InChIKey
YUDDYUBULVKQHY-MNUOIFNESA-N
SMILES
CC(C)[C@@H](O)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)c1cc2cc(Cl)ccc2[nH]1
Aliases
BDBM50289720 (preferred) 5-chloro-N-[(2S)-1-[[(2S,3S,5S)-1-cyclohexyl-3,5-dihydroxy-6-methylheptan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-1H-indole-2-carboxamide (source_name) BDBM50289720 (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:BDBM50289720 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50289720 Open - 10.1016/S0960-894X(97)00323-5
PubChem CID44298422 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)[C@@H](O)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)c1cc2cc(Cl)ccc2[nH]1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB051129/BDB051129.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB051129/BDB051129.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB051129/BDB051129.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB051129/BDB051129.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB051129/BDB051129.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50289720 IC50 260 nM Moderate DOI: 10.1016/S0960-894X(97)00323-5 1