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KI-696

E3L067361
Internal ID: LIG001931
E3-ligand related Activity data available Local docking-ready structure
Dock with Q14145
Structure
/e3_file/ligand_db/generated/LIG001931/LIG001931.sdf
Basic Properties
Compound ID
E3L067361
Internal ID
LIG001931
Molecular formula
C28H30N4O6S
Molecular weight
550.637000
Exact mass
550.188606
XLogP
3.8637
TPSA
123.8500
HBA / HBD
7 / 1
Rotatable bonds
7
Heavy atoms / rings
39 / 5
Activity summary
Ki unknown 1.00000000 nM
7 activity record(s) imported
InChIKey
ZDNGJXBUEQNFBQ-GCJKJVERSA-N
SMILES
COc1cc([C@@H](CC(=O)O)c2ccc(C)c(CN3C[C@@H](C)Oc4ccccc4S3(=O)=O)c2)cc2nnn(C)c12
Aliases
KI-696 (preferred) BDBM50180850 (source_id) e3_ligand:98 (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:BDBM50180850 medium
; target=Kelch-like ECH-associated protein 1
Q14145 KEAP1;INRF2;KIAA0132;KLHL19
Kelch-like ECH-associated protein 1		 direct_binder e3_ligand Yes Yes medium e3_ligand:98 high
KEAP1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
e3_ligand 98 Open -
BindingDB BDBM50180850 Open - 10.1021/acs.jmedchem.9b00723; 10.1021/acs.jmedchem.6b00228; 10.7270/Q2B85DSN PMID: 31411465; 27031670; 38621319
BindingDB
Related evidence		 BDBM304721 Open - 10.7270/Q25X2C17; 10.1021/acs.jmedchem.9b00279 PMID: 30973731
same_connectivity_stereo_or_protonation_diff; Tanimoto 1.000000
BindingDB
Related evidence		 BDBM304727 Open - 10.7270/Q25X2C17; 10.1021/acs.jmedchem.9b00279 PMID: 30973731
same_connectivity_stereo_or_protonation_diff; Tanimoto 1.000000
BindingDB
Related evidence		 BDBM304728 Open - 10.7270/Q25X2C17; 10.1021/acs.jmedchem.9b00279 PMID: 30973731
same_connectivity_stereo_or_protonation_diff; Tanimoto 1.000000
BindingDB
Related evidence		 BDBM304748 Open - 10.7270/Q25X2C17; 10.1021/acs.jmedchem.9b00279 PMID: 30973731
same_connectivity_stereo_or_protonation_diff; Tanimoto 1.000000
Deduplication Evidence
Related source Related name Relationship Decision Tanimoto Note
BindingDB:BDBM50180850 BDBM50180850 exact_full_inchikey no_new_bindingdb_compound_link_evidence_to_base 1.000000
chiral 1.000000 		Exact structure already exists in E3/MolGlue base library
BindingDB:BDBM304721 BDBM304721 same_connectivity_stereo_or_protonation_diff keep_bindingdb_stereo_or_protonation_variant 1.000000
chiral 0.896104 		Morgan non-chiral Tanimoto >= 0.95; retained for SAR/stereo review
BindingDB:BDBM304721 BDBM304721 same_connectivity_stereo_or_protonation_diff keep_bindingdb_stereo_or_protonation_variant - Connectivity InChIKey matches, but full InChIKey/isomeric SMILES differs
BindingDB:BDBM304727 BDBM304727 same_connectivity_stereo_or_protonation_diff keep_bindingdb_stereo_or_protonation_variant 1.000000
chiral 1.000000 		Morgan non-chiral Tanimoto >= 0.95; retained for SAR/stereo review
BindingDB:BDBM304727 BDBM304727 same_connectivity_stereo_or_protonation_diff keep_bindingdb_stereo_or_protonation_variant - Connectivity InChIKey matches, but full InChIKey/isomeric SMILES differs
BindingDB:BDBM304728 BDBM304728 same_connectivity_stereo_or_protonation_diff keep_bindingdb_stereo_or_protonation_variant - Connectivity InChIKey matches, but full InChIKey/isomeric SMILES differs
BindingDB:BDBM304728 BDBM304728 same_connectivity_stereo_or_protonation_diff keep_bindingdb_stereo_or_protonation_variant 1.000000
chiral 0.896104 		Morgan non-chiral Tanimoto >= 0.95; retained for SAR/stereo review
BindingDB:BDBM304748 BDBM304748 same_connectivity_stereo_or_protonation_diff keep_bindingdb_stereo_or_protonation_variant 1.000000
chiral 1.000000 		Morgan non-chiral Tanimoto >= 0.95; retained for SAR/stereo review
BindingDB:BDBM304748 BDBM304748 same_connectivity_stereo_or_protonation_diff keep_bindingdb_stereo_or_protonation_variant - Connectivity InChIKey matches, but full InChIKey/isomeric SMILES differs
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc([C@@H](CC(=O)O)c2ccc(C)c(CN3C[C@@H](C)Oc4ccccc4S3(=O)=O)c2)cc2nnn(C)c12 keep_base
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/LIG001931/LIG001931.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/LIG001931/LIG001931.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/LIG001931/LIG001931.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/LIG001931/LIG001931.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/LIG001931/LIG001931.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Kelch-like ECH-associated protein 1
Q14145
E3 ligase component 		BindingDB:BDBM50180850 IC50 8 nM Very high DOI: 10.1021/acs.jmedchem.9b00723
PMID: 31411465 		1
Kelch-like ECH-associated protein 1
Q14145
E3 ligase component 		BindingDB:BDBM50180850 EC50 1900 nM Low DOI: 10.1021/acs.jmedchem.9b00723
PMID: 31411465 		1
Kelch-like ECH-associated protein 1
Q14145
E3 ligase component 		BindingDB:BDBM50180850 Kd 1.3 nM Very high DOI: 10.7270/Q2B85DSN
PMID: 38621319 		1
Kelch-like ECH-associated protein 1
Q14145
E3 ligase component 		BindingDB:BDBM50180850 Kd 1.6 nM Very high DOI: 10.1021/acs.jmedchem.9b00723
PMID: 31411465 		1
Kelch-like ECH-associated protein 1
Q14145
E3 ligase component 		BindingDB:BDBM50180850 Kd 1.4 nM Very high DOI: 10.1021/acs.jmedchem.9b00723
PMID: 31411465 		1
Kelch-like ECH-associated protein 1
Q14145
E3 ligase component 		BindingDB:BDBM50180850 Kd 1.3 nM Very high DOI: 10.1021/acs.jmedchem.6b00228
PMID: 27031670 		1
Kelch-like ECH-associated protein 1
Q14145
E3 ligase component 		BindingDB:BDBM50180850 Ki 1 nM Very high DOI: 10.1021/acs.jmedchem.9b00723
PMID: 31411465 		1