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BDBM50289726

E3L051135
Internal ID: BDB051135
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB051135/BDB051135.sdf
Basic Properties
Compound ID
E3L051135
Internal ID
BDB051135
Molecular formula
C28H40N6O4
Molecular weight
524.666000
Exact mass
524.311104
XLogP
2.8502
TPSA
156.0200
HBA / HBD
6 / 6
Rotatable bonds
12
Heavy atoms / rings
38 / 4
Activity summary
IC50 unknown 13.00000000 nM
1 activity record(s) imported
InChIKey
BMAKJXIKYPDIHI-QORCZRPOSA-N
SMILES
CC(C)[C@@H](O)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)c1nc2ccccc2[nH]1
Aliases
BDBM50289726 (preferred) 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-benzimidazole-2-carboxamide (source_name) BDBM50289726 (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:BDBM50289726 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50289726 Open - 10.1016/S0960-894X(97)00323-5
PubChem CID44298461 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)c1nc2ccccc2[nH]1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB051135/BDB051135.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB051135/BDB051135.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB051135/BDB051135.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB051135/BDB051135.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB051135/BDB051135.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50289726 IC50 13 nM High DOI: 10.1016/S0960-894X(97)00323-5 1