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BDBM561996

E3L026609
Internal ID: BDB026609
Activity data available Local docking-ready structure
Dock with Q14145
Structure
/e3_file/ligand_db/generated/BDB026609/BDB026609.sdf
Basic Properties
Compound ID
E3L026609
Internal ID
BDB026609
Molecular formula
C28H26N2O5S
Molecular weight
502.592000
Exact mass
502.156243
XLogP
5.0963
TPSA
95.9400
HBA / HBD
5 / 2
Rotatable bonds
7
Heavy atoms / rings
36 / 5
Activity summary
IC50 unknown 938.00000000 nM
1 activity record(s) imported
InChIKey
BIPORTLLFPOICC-HRFSGMKKSA-N
SMILES
COc1ccc(S(=O)(=O)Nc2ccc(N3C[C@H](c4ccccc4)C[C@H]3C(=O)O)c3ccccc23)cc1
Aliases
BDBM561996 (preferred) (2S,4S)-1-[4-[(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]-4-phenylpyrrolidine-2-carboxylic acid (source_name) BDBM561996 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q14145 KEAP1;INRF2;KIAA0132;KLHL19
Kelch-like ECH-associated protein 1		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM561996 medium
; target=Kelch-like ECH-associated protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM561996 Open - 10.7270/Q23J3H63
PubChem CID164824006 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(S(=O)(=O)Nc2ccc(N3C[C@H](c4ccccc4)C[C@H]3C(=O)O)c3ccccc23)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB026609/BDB026609.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB026609/BDB026609.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB026609/BDB026609.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB026609/BDB026609.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB026609/BDB026609.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Kelch-like ECH-associated protein 1
Q14145
E3 ligase component 		BindingDB:BDBM561996 IC50 938 nM Moderate DOI: 10.7270/Q23J3H63 1