KpKP13 Protein target profile

putative glutathione peroxidase

Accession: KP13_31955

Gene: AHE45082.1 3D evidence: AlphaFold DB model + ColabFold model UniProt A0A0H3GRS6

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Length 170

Pocket druggability (P2Rank · AlphaFold DB model) 0.078

Direct ligand evidence 0 106 total records

Functional annotation 0 EC 2 GO

Target summary

Target candidate with partial support; inspect missing evidence before prioritizing.

Automated synthesis of the evidence currently loaded. Review the underlying records before prioritizing this protein.

Terms and data sources used on this page

PDB: experimentally determined structures from the Protein Data Bank. These are the strongest structural evidence, but may cover only part of the protein.

AlphaFold DB model: a precomputed predicted structure downloaded from AlphaFold Database/UniProt, not an experiment performed here.

ColabFold model: a predicted structure generated for this workspace; interpret it with coverage and confidence.

pLDDT: confidence score for predicted structures. High values support local geometry; low values mean the region should not drive pocket interpretation.

FPocket / P2Rank: software tools that predict possible ligand-binding pockets on a 3D structure. They are useful screening signals, not experimental validation.

Druggability: a pocket-based estimate of whether a small molecule could bind productively. It does not mean a drug already exists.

PDB ligand: a compound observed in an experimental structure. Direct same-protein records are stronger than homolog-transferred records.

ChEMBL: a public database of measured compound bioactivity. Direct entries are stronger than entries transferred from similar proteins.

ZINC: a purchasable-compound database. Here it marks proposed candidates from chemical similarity, not measured binders.

LigQ / LigQ_2: an internal Target pipeline step that gathers PDB, ChEMBL, and ZINC ligand evidence for each protein.

Off-target: sequence similarity to proteins we prefer not to hit, such as human proteins or beneficial gut microbiome proteins.

DEG: Database of Essential Genes. A match suggests the protein resembles genes known to be essential in other organisms.

Roary / CoreCruncher: pan-genome tools used to decide whether a gene is core across analyzed strains or accessory/strain-specific.

EC / GO: functional annotations: EC describes enzyme reactions; GO describes biological process, molecular function, or cellular component.

KEGG pathway: a curated metabolic route label used here to group reactions imported from the metabolic model.

Chokepoint: a metabolic reaction that is the only producer or consumer of a metabolite in the imported model.

Prioritization evidence

Selectivity, essentiality, structural confidence, conservation, and predicted binding-site evidence.

Off-target risk

Human off-target: Hit
Human identity (%): 53.947 Lower values reduce human off-target concern.
Human E-value: 4.11e-18
Gut microbiome similarity: 6.3% of screened genomes Lower prevalence suggests narrower overlap with the screened gut microbiome.

Essentiality

Essential (DEG): Y
DEG identity (%): 44.586 Higher values support similarity to known essential genes.
DEG E-value: 2.8400000000000003e-44 Smaller values mean stronger essential-gene similarity.

Structure confidence

ColabFold pLDDT: 93.49 0-100 confidence; >70 supports local structural interpretation.

Binding-site evidence

AlphaFold DB / UniProt model

P2Rank's binding-site probability is the primary druggability signal shown across the app; FPocket's druggability score is shown alongside it for comparison. Both estimate small-molecule pocket quality after applying the curated structure priority — neither is experimental binding evidence. The 3D viewer may show a different loaded structure, so visible pockets can differ.

Druggability (P2Rank) 0.078

Structure A0A0H3GRS6

Pocket Pocket 1

Druggability (FPocket) 0.389

Structure A0A0H3GRS6

Pocket Pocket 1

ColabFold model

FPocket 0.397 · Pocket 4

Core conservation Accessory gene

Roary core

CoreCruncher accessory

Gut microbiome 300 / 4744 genomes with a hit

Prevalence 6.3%

Sequence

Primary amino-acid sequence viewer.

MNCFYSQEPAMTPFYQLTATRLRGQPLSMADYAGKVVLVVNTASHCGFTPQYAGLEALYKKYAAQGLVVLGFPCNQFGKQEPGGADEIEQTCHVNYGVSFPMFEKVDVNGPAAHPLFRYLKQALPGVLGGRIKWNFTKFLIGRDGTPLTRFAPFTTPEKMEASIVAALTC

Functional annotations

Enzyme classification and Gene Ontology terms linked to this protein.

2 GO

Subcellular localization

Localization: Cytoplasmic

Gene Ontology (GO)

GO:0004602 Catalysis of the reaction: 2 glutathione + H2O2 = oxidized glutathione + 2 H2O.
GO:0006979 Any process that results in a change in state or activity of a cell or an organism (in terms of movement, secretion, enzyme production, gene expression, etc.) as a result of oxidative stress, a state often resulting from exposure to high levels of reactive oxygen species, e.g. superoxide anions, hydrogen peroxide (H2O2), and hydroxyl radicals.

Sequence domains and features

Domain and signature matches imported from InterPro and related databases.

26 records

Show feature table

Start	End	DB	Term	Name
6	169	ProSiteProfiles	PS51352	Thioredoxin domain profile.
6	169	InterPro	IPR013766	Thioredoxin domain
12	168	SUPERFAMILY	SSF52833	Thioredoxin-like
12	168	InterPro	IPR036249	Thioredoxin-like superfamily
11	165	PANTHER	PTHR11592	GLUTATHIONE PEROXIDASE
11	165	InterPro	IPR000889	Glutathione peroxidase
14	164	CDD	cd00340	GSH_Peroxidase
14	164	InterPro	IPR000889	Glutathione peroxidase
1	170	PIRSF	PIRSF000303	Glutathion_perox
1	170	InterPro	IPR000889	Glutathione peroxidase
70	77	ProSitePatterns	PS00763	Glutathione peroxidases signature 2.
70	77	InterPro	IPR029760	Glutathione peroxidase conserved site
4	170	ProSiteProfiles	PS51355	Glutathione peroxidase profile.
4	170	InterPro	IPR000889	Glutathione peroxidase
9	170	FunFam	G3DSA:3.40.30.10:FF:000010	Glutathione peroxidase
14	121	Pfam	PF00255	Glutathione peroxidase
14	121	InterPro	IPR000889	Glutathione peroxidase
32	49	PRINTS	PR01011	Glutathione peroxidase family signature
32	49	InterPro	IPR000889	Glutathione peroxidase
67	83	PRINTS	PR01011	Glutathione peroxidase family signature
67	83	InterPro	IPR000889	Glutathione peroxidase
132	141	PRINTS	PR01011	Glutathione peroxidase family signature
132	141	InterPro	IPR000889	Glutathione peroxidase
34	49	ProSitePatterns	PS00460	Glutathione peroxidases active site.
34	49	InterPro	IPR029759	Glutathione peroxidase active site
6	170	Gene3D	G3DSA:3.40.30.10	Glutaredoxin

3D structure

Selected loaded structure. Experimental PDB entries may cover only a portion of the sequence; AlphaFold DB and ColabFold models typically cover the full protein but remain computational predictions.

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Pocket score High Medium Low

How colors and pocket overlays are used

Uniform protein color marks the displayed model as a single molecular object.

Experimental PDB structures may be colored by chain to distinguish subunits or copies present in the file.

Pocket colors and alpha spheres are evidence overlays for predicted binding cavities; they are not alternative protein chains.

'Alpha spheres' is FPocket's own cavity-shape geometry, imported when available and aligned with the loaded structure.

'Pocket atoms'/'Predicted site atoms' show the pocket's residue atoms instead: P2Rank reports residues rather than alpha spheres, and FPocket falls back to this when alpha-sphere geometry is unavailable or doesn't align.

'No pocket geometry' means neither alpha spheres nor residue-position data could be found for that pocket; the layer just highlights the same residues as 'Nearby residues'.

Pocket details Inspect a specific pocket, or open the full viewer

Binding pockets · P2Rank

Druggability (P2Rank): high ≥ 0.5 · medium 0.2–0.49 · low < 0.2

Pocket 1 P2Rank #1

0.078

Likely same site as FPocket 1 0.6 Å 9 shared residues 90% of smaller site

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Surrounding area

Pocket 2 P2Rank #2

0.005

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Surrounding area

Pocket 3 P2Rank #3

0.003

Show in viewer

Surrounding area

Binding pockets · FPocket

Druggability (FPocket): high ≥ 0.7 · medium 0.4–0.69 · low < 0.4

Pocket 1 FPocket #1

0.389

Likely same site as P2Rank 1 0.6 Å 9 shared residues 90% of smaller site

Show in viewer

Surrounding area

Residue sets

UniProt: Active site:36-36

All structural evidence 0 experimental · 2 predicted

Structural evidence

0 + 2

Experimental PDB entries plus predicted AlphaFold DB or ColabFold models. Click Switch to display a different loaded structure in the viewer.

Entry	Method	Resolution	Chain	Coverage	Links	Status
AlphaFold DB AF_A0A0H3GRS6	AlphaFold DB	—	—	full sequence	—	Viewing
ColabFold KP13_31955	ColabFold	—	—	full sequence	—	Loaded

Ligand evidence

Ligands grouped by evidence source. PDB ligands keep the source crystal visible, and loaded crystals can be opened directly in the structure viewer.

106 records

Chemistry signal

Structural and bioactivity evidence are both available for this target.

Direct evidence 0 same-protein records

Transferred evidence 56 records from similar proteins

Structural ligands 3 0 loaded crystals

Measured bioactivity 53 direct and transferred ChEMBL records

Proposed compounds 50 similarity-based ZINC candidates

Best available ligand signal

G9N PDB via homolog 477.4 Da · LogP 5.08 · TPSA 58.6 Open detail RCSB PDB

NH4 PDB via homolog Detail RCSB PDB

POP PDB via homolog Detail RCSB PDB

CHEMBL1499544 ChEMBL via homolog · pchembl 7.55 (~28.2 nM) Detail ChEMBL

CHEMBL5618406 ChEMBL via homolog · pchembl 7.44 (~36.3 nM) Detail ChEMBL

Highest-confidence structural evidence: ligands co-crystallized with this exact protein. If the source PDB is loaded in Target, use Open crystal to inspect it in the structure viewer.

No PDB structure with a co-crystallized ligand found for this exact protein.

Structural evidence inferred from similar proteins. The source crystal indicates where the ligand was observed; the UniProt column identifies the homologous protein carrying that ligand.

Ligand	Source crystal	UniProt (homolog)	MW · LogP · TPSA	Lipinski	PAINS	SMILES
G9N RCSB PDB	6HKQ	P36969	477.4 Da LogP 5.08 TPSA 58.6	1 viol.	✓ Clean	`COc1ccc(cc1Cl)N([C@H](c2cccs2)C(=O)NCCc3ccccc3)…`
NH4 RCSB PDB	3E0U	Q8T8E2	18.0 Da LogP 0.38 TPSA 36.5	✓ Ro5	✓ Clean	`[NH4+]`
POP RCSB PDB	2WGR	Q00277	176.0 Da LogP -2.08 TPSA 129.9	✓ Ro5	✓ Clean	`O[P@@](=O)([O-])O[P@@](=O)(O)[O-]`

Experimental bioactivity from ChEMBL measured directly on this protein. Score = pchembl (−log Ki/IC₅₀; higher = more potent).

No ChEMBL bioactivity data found for this exact protein.

Bioactivity inferred from similar proteins in ChEMBL. Score = pchembl (−log Ki/IC₅₀; higher = more potent).

Ligand	UniProt (homolog)	pchembl	MW · LogP · TPSA	Lipinski	PAINS	SMILES
CHEMBL1499544 ChEMBL	P36969	7.55 ~28.2 nM	477.4 Da LogP 5.08 TPSA 58.6	1 viol.	✓ Clean	`COc1ccc(N(C(=O)CCl)C(C(=O)NCCc2ccccc2)c2cccs2)c…`
CHEMBL5618406 ChEMBL	P36969	7.44 ~36.3 nM	442.6 Da LogP 3.49 TPSA 67.7	✓ Ro5	Alert	`CCCN1CCN(c2nnc(-n3cccc3CNc3ccc(OC)c(OC)c3)s2)CC1`
CHEMBL1951048 ChEMBL	P36969	7.36 ~43.7 nM	475.3 Da LogP 4.75 TPSA 92.7	✓ Ro5	✓ Clean	`Cc1onc(C(=O)N2CCN(C(c3ccc(Cl)cc3)c3ccc(Cl)cc3)C…`
CHEMBL5619271 ChEMBL	P36969	7.32 ~47.9 nM	414.5 Da LogP 2.71 TPSA 67.7	✓ Ro5	✓ Clean	`COc1cc(NCc2cccn2-c2nnc(N3CCN(C)CC3)s2)cc(OC)c1`
CHEMBL5619371 ChEMBL	P36969	7.32 ~47.9 nM	398.5 Da LogP 2.38 TPSA 58.5	✓ Ro5	✓ Clean	`COc1cccc(CNCc2cccn2-c2nnc(N3CCN(C)CC3)s2)c1`
CHEMBL5618916 ChEMBL	P36969	6.94 ~114.8 nM	428.6 Da LogP 2.39 TPSA 67.7	✓ Ro5	✓ Clean	`COc1ccc(CNCc2cccn2-c2nnc(N3CCN(C)CC3)s2)c(OC)c1`
CHEMBL5422297 ChEMBL	P36969	6.92 ~120.2 nM	381.8 Da LogP 3.52 TPSA 57.2	✓ Ro5	✓ Clean	`COc1cc(N(C(=O)CCl)c2ccc3c(c2)OCCO3)cc(OC)c1F`
CHEMBL5415644 ChEMBL	P36969	6.89 ~128.8 nM	426.2 Da LogP 3.67 TPSA 57.2	✓ Ro5	✓ Clean	`COc1cc(N(C(=O)CBr)c2ccc3c(c2)OCCO3)cc(OC)c1F`
CHEMBL4792343 ChEMBL	P36969	6.82 ~151.4 nM	453.0 Da LogP 4.48 TPSA 58.6	✓ Ro5	✓ Clean	`C#CC(=O)N(c1ccc(OC)c(Cl)c1)C(C(=O)NCCc1ccccc1)c…`
CHEMBL5620092 ChEMBL	P36969	6.80 ~158.5 nM	398.5 Da LogP 2.38 TPSA 58.5	✓ Ro5	✓ Clean	`COc1ccc(CNCc2cccn2-c2nnc(N3CCN(C)CC3)s2)cc1`
CHEMBL5619589 ChEMBL	P36969	6.77 ~169.8 nM	331.4 Da LogP 2.54 TPSA 87.2	✓ Ro5	Alert	`COc1ccc(NCc2cccn2-c2nnc(N)s2)cc1OC`
CHEMBL4760983 ChEMBL	P36969	6.68 ~208.9 nM	525.1 Da LogP 5.72 TPSA 58.6	2 viol.	✓ Clean	`COc1ccc(N(C(=O)C#C[Si](C)(C)C)C(C(=O)NCCc2ccccc…`
CHEMBL5618596 ChEMBL	P36969	6.60 ~251.2 nM	384.5 Da LogP 2.70 TPSA 58.5	✓ Ro5	✓ Clean	`COc1cccc(NCc2cccn2-c2nnc(N3CCN(C)CC3)s2)c1`
CHEMBL5618364 ChEMBL	P36969	6.50 ~316.2 nM	345.4 Da LogP 2.18 TPSA 104.3	✓ Ro5	✓ Clean	`COc1ccc(NC(=O)c2cccn2-c2nnc(N)s2)cc1OC`
CHEMBL1578061 ChEMBL	P36969	6.47 ~338.8 nM	281.8 Da LogP 4.54 TPSA 20.3	✓ Ro5	✓ Clean	`CCCCCCCN(C(=O)CCl)c1cccc(C)c1`
CHEMBL4780750 ChEMBL	P36969	6.43 ~371.5 nM	567.2 Da LogP 6.89 TPSA 58.6	2 viol.	✓ Clean	`CC[Si](C#CC(=O)N(c1ccc(OC)c(Cl)c1)C(C(=O)NCCc1c…`
CHEMBL5619014 ChEMBL	P36969	6.42 ~380.2 nM	398.5 Da LogP 2.34 TPSA 75.5	✓ Ro5	✓ Clean	`COc1ccc(NC(=O)c2cccn2-c2nnc(N3CCN(C)CC3)s2)cc1`
CHEMBL4757878 ChEMBL	P36969	6.38 ~416.9 nM	397.7 Da LogP 4.47 TPSA 23.6	✓ Ro5	✓ Clean	`O=C(CCl)N1CCN(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)CC1`
CHEMBL5619466 ChEMBL	P36969	6.37 ~426.6 nM	414.5 Da LogP 2.71 TPSA 67.7	✓ Ro5	Alert	`COc1ccc(NCc2cccn2-c2nnc(N3CCN(C)CC3)s2)c(OC)c1`
CHEMBL5570241 ChEMBL	P36969	6.27 ~537.0 nM	962.9 Da LogP 7.36 TPSA 190.4	3 viol.	✓ Clean	`COc1ccc2c(c1)NC(=O)/C2=C1\Nc2ccccc2\C1=N/OCCCNC…`
CHEMBL4748785 ChEMBL	P36969	6.22 ~602.6 nM	521.9 Da LogP 5.24 TPSA 58.6	2 viol.	✓ Clean	`COc1ccc(N(C(=O)CBr)C(C(=O)NCCc2ccccc2)c2cccs2)c…`
CHEMBL5618088 ChEMBL	P36969	6.14 ~724.4 nM	355.4 Da LogP 3.21 TPSA 65.6	✓ Ro5	Alert	`COc1ccc(NCc2cccn2-c2nn3ccnc3s2)c(OC)c1`
CHEMBL5618889 ChEMBL	P36969	6.11 ~776.2 nM	449.5 Da LogP 3.85 TPSA 107.4	✓ Ro5	✓ Clean	`COc1ccc(NC(=O)c2cccn2-c2nnc(NC(=O)c3ccccc3)s2)c…`
CHEMBL5619657 ChEMBL	P36969	6.09 ~812.8 nM	428.5 Da LogP 2.35 TPSA 84.7	✓ Ro5	✓ Clean	`COc1ccc(NC(=O)c2cccn2-c2nnc(N3CCN(C)CC3)s2)cc1OC`
CHEMBL5619112 ChEMBL	P36969	6.08 ~831.8 nM	412.5 Da LogP 2.46 TPSA 67.7	✓ Ro5	Alert	`CN1CCN(c2nnc(-n3cccc3CNc3ccc4c(c3)OCCO4)s2)CC1`
CHEMBL5618453 ChEMBL	P36969	6.03 ~933.3 nM	453.5 Da LogP 4.35 TPSA 90.3	✓ Ro5	Alert	`COc1ccc(NCc2cccn2-c2nnc(NC(=O)c3cccc(F)c3)s2)cc…`
CHEMBL4751224 ChEMBL	P36969	6.00 ~1.0 µM	587.2 Da LogP 6.00 TPSA 58.6	2 viol.	✓ Clean	`COc1ccc(N(C(=O)C#C[Si](C)(C)c2ccccc2)C(C(=O)NCC…`
CHEMBL1300045 ChEMBL	O70325	—	355.9 Da LogP 2.89 TPSA 84.5	✓ Ro5	✓ Clean	`NS(=O)(=O)c1ccc(NC(S)=NCc2ccc(Cl)cc2)cc1`
CHEMBL4129274 ChEMBL	P36969	—	851.5 Da LogP 4.76 TPSA 183.3	3 viol.	Alert	`C=CC(=O)Nc1ccccc1Nc1nc(Nc2ccc(N3CCN(CCOCCOCCOCC…`
CHEMBL4561352 ChEMBL	O70325	—	379.0 Da LogP 1.57 TPSA 96.2	✓ Ro5	✓ Clean	`Cl.NCCNS(=O)(=O)c1ccc(NC(=S)NC2CCCC2)cc1`
CHEMBL4747331 ChEMBL	O70325	—	440.9 Da LogP 3.21 TPSA 88.7	✓ Ro5	Alert	`COC(=O)c1ccc([C@H]2c3[nH]c4ccccc4c3C[C@H](C(=O)…`
CHEMBL4757990 ChEMBL	O70325	—	440.9 Da LogP 3.21 TPSA 88.7	✓ Ro5	Alert	`COC(=O)c1ccc([C@@H]2c3[nH]c4ccccc4c3C[C@H](C(=O…`
CHEMBL4784730 ChEMBL	P36969	—	209.2 Da LogP 0.25 TPSA 98.3	✓ Ro5	✓ Clean	`C#CCNC(=O)c1noc(C)c1[N+](=O)[O-]`
CHEMBL4786481 ChEMBL	P36969	—	349.4 Da LogP 1.60 TPSA 78.4	✓ Ro5	Alert	`CN1CCN(c2ccc(NC3=CC(=O)c4ncncc4C3=O)cc2)CC1`
CHEMBL4870989 ChEMBL	P36969	—	530.0 Da LogP 6.23 TPSA 75.4	2 viol.	✓ Clean	`O=C(NCCc1ccccc1)C(c1csc2ccccc12)N(C(=O)CCl)c1cc…`
CHEMBL4871070 ChEMBL	O70325	—	492.8 Da LogP 4.79 TPSA 110.3	✓ Ro5	✓ Clean	`Cc1noc([C@@H]2[C@@H](c3ccccc3)[C@H](C(F)(F)F)N[…`
CHEMBL5188659 ChEMBL	P36969	—	389.4 Da LogP 2.42 TPSA 106.5	✓ Ro5	✓ Clean	`C=C(c1cc(OC)c(OC)c(OC)c1)c1ccc(OC)c(O)c1NC(=O)CO`
CHEMBL5209317 ChEMBL	P36969	—	190.2 Da LogP 0.49 TPSA 42.0	✓ Ro5	✓ Clean	`C#CCNC(=O)c1csc(C#C)n1`
CHEMBL5405464 ChEMBL	P36969	—	934.6 Da LogP 7.34 TPSA 164.5	2 viol.	Alert	`COC(=O)[C@H]1Cc2c([nH]c3ccccc23)[C@H](c2ccc(C(=…`
CHEMBL5406796 ChEMBL	O70325	—	1119.9 Da LogP 9.75 TPSA 180.5	3 viol.	Alert	`COC(=O)[C@H]1Cc2c([nH]c3ccccc23)[C@H](c2ccc(C(=…`
CHEMBL5428657 ChEMBL	O70325	—	460.9 Da LogP 2.83 TPSA 96.5	✓ Ro5	Alert	`COC(=O)[C@H]1Cc2c([nH]c3ccccc23)[C@H](c2ccc(S(C…`
CHEMBL5557694 ChEMBL	P36969	—	697.3 Da LogP 6.47 TPSA 124.7	2 viol.	Alert	`O=C(CCCCCNC1=CC(=O)c2ccccc2C1=O)Nc1ccc(N(C(=O)C…`
CHEMBL5566797 ChEMBL	P36969	—	406.4 Da LogP 3.56 TPSA 40.6	✓ Ro5	✓ Clean	`C#CCN(Cc1ccc(S(=O)(=O)N(C)C#C)cc1)c1ccc(C(F)(F)…`
CHEMBL5569478 ChEMBL	P36969	—	471.6 Da LogP 4.81 TPSA 53.5	✓ Ro5	Alert	`C#CCN(Cc1ccc(S(=O)(=O)N(C)C#C)cc1)c1ccc(-c2nc3c…`
CHEMBL5591910 ChEMBL	P36969	—	501.4 Da LogP 5.09 TPSA 58.6	2 viol.	✓ Clean	`C#CCOc1ccc(N(C(=O)CCl)C(C(=O)NCCc2ccccc2)c2cccs…`
CHEMBL5593387 ChEMBL	P36969	—	494.9 Da LogP 4.10 TPSA 102.0	✓ Ro5	✓ Clean	`C#CCOc1ccc(C(c2ccc(Cl)cc2)N2CCN(C(=O)c3noc(C)c3…`
CHEMBL5612518 ChEMBL	P36969	—	995.0 Da LogP 6.78 TPSA 213.4	3 viol.	✓ Clean	`COc1c(C)cnc(Cn2cnc3c(NCCC4CCN(C(=O)Cn5cc(COc6cc…`
CHEMBL5612803 ChEMBL	P36969	—	1002.0 Da LogP 6.20 TPSA 220.8	3 viol.	✓ Clean	`COc1c(C)cnc(Cn2cnc3c(NCCOCCOCCOCCn4cc(COc5ccc(N…`
CHEMBL5619134 ChEMBL	O70325	—	337.4 Da LogP 3.22 TPSA 68.4	✓ Ro5	✓ Clean	`Cc1ccc(C(=O)NCCc2c[nH]c3ccc(N(C)C)cc23)c(O)c1`
CHEMBL5619424 ChEMBL	P36969	—	346.4 Da LogP 2.93 TPSA 77.8	✓ Ro5	✓ Clean	`C#Cc1nc(C2=C(C)C(OC(=O)CC)/C(=N/OC(=O)CC)C2)cs1`
CHEMBL5619495 ChEMBL	P36969	—	318.4 Da LogP 2.15 TPSA 77.8	✓ Ro5	✓ Clean	`C#Cc1nc(C2=C(C)C(OC(C)=O)/C(=N/OC(C)=O)C2)cs1`
CHEMBL5620206 ChEMBL	P36969	—	205.3 Da LogP 2.05 TPSA 33.1	✓ Ro5	✓ Clean	`C#Cc1nc(C2=C(C)C(O)CC2)cs1`
CHEMBL5647419 ChEMBL	P36969	—	478.9 Da LogP 2.87 TPSA 107.6	✓ Ro5	✓ Clean	`O=C1Nc2ccccc2/C1=C1/Nc2ccc(C(=O)NCC3CCN(C(=O)CC…`

Proposed virtual-screening candidates from ZINC. Score = Tanimoto similarity to a known binder (0–1; higher = more similar).

Ligand	Tanimoto	MW · LogP · TPSA	Lipinski	PAINS	SMILES
ZINC13470992 ZINC	1.000	355.9 Da LogP 2.89 TPSA 84.5	✓ Ro5	✓ Clean	`NS(=O)(=O)c1ccc(N/C(S)=N\Cc2ccc(Cl)cc2)cc1`
ZINC2080655874 ZINC	1.000	349.4 Da LogP 1.60 TPSA 78.4	✓ Ro5	Alert	`CN1CCN(c2ccc(NC3=CC(=O)c4ncncc4C3=O)cc2)CC1`
ZINC73278737 ZINC	1.000	475.3 Da LogP 4.75 TPSA 92.7	✓ Ro5	✓ Clean	`Cc1onc(C(=O)N2CCN(C(c3ccc(Cl)cc3)c3ccc(Cl)cc3)C…`
ZINC1857582435 ZINC	0.976	342.5 Da LogP 1.15 TPSA 96.2	✓ Ro5	✓ Clean	`NCCNS(=O)(=O)c1ccc(NC(=S)NC2CCCC2)cc1`
ZINC206304947 ZINC	0.889	363.3 Da LogP 3.81 TPSA 23.6	✓ Ro5	✓ Clean	`O=C(CCl)N1CCN([C@@H](c2ccccc2)c2ccc(Cl)cc2)CC1`
ZINC206305346 ZINC	0.889	363.3 Da LogP 3.81 TPSA 23.6	✓ Ro5	✓ Clean	`O=C(CCl)N1CCN([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1`
ZINC222532025 ZINC	0.842	396.9 Da LogP 3.73 TPSA 62.4	✓ Ro5	Alert	`COC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2ccc(C…`
ZINC222532084 ZINC	0.842	396.9 Da LogP 3.73 TPSA 62.4	✓ Ro5	Alert	`COC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@H](c2ccc(C)…`
ZINC13544932 ZINC	0.795	373.9 Da LogP 3.02 TPSA 84.6	✓ Ro5	✓ Clean	`NS(=O)(=O)c1ccc(C/N=C(/S)Nc2ccc(F)c(Cl)c2)cc1`
ZINC13496795 ZINC	0.762	339.4 Da LogP 2.37 TPSA 84.5	✓ Ro5	✓ Clean	`NS(=O)(=O)c1ccc(N/C(S)=N\Cc2ccc(F)cc2)cc1`
ZINC8682391 ZINC	0.756	321.4 Da LogP 2.23 TPSA 84.5	✓ Ro5	✓ Clean	`NS(=O)(=O)c1ccc(N/C(S)=N\Cc2ccccc2)cc1`
ZINC9207368 ZINC	0.756	321.4 Da LogP 2.23 TPSA 84.6	✓ Ro5	✓ Clean	`NS(=O)(=O)c1ccc(C/N=C(/S)Nc2ccccc2)cc1`
ZINC13544940 ZINC	0.750	390.3 Da LogP 3.54 TPSA 84.6	✓ Ro5	✓ Clean	`NS(=O)(=O)c1ccc(C/N=C(/S)Nc2ccc(Cl)c(Cl)c2)cc1`
ZINC8682694 ZINC	0.750	355.9 Da LogP 2.89 TPSA 84.5	✓ Ro5	✓ Clean	`NS(=O)(=O)c1ccc(N/C(S)=N\Cc2cccc(Cl)c2)cc1`
ZINC8830322 ZINC	0.744	369.9 Da LogP 2.56 TPSA 84.6	✓ Ro5	✓ Clean	`NS(=O)(=O)c1ccc(C/N=C(/S)NCc2ccc(Cl)cc2)cc1`
ZINC13496801 ZINC	0.711	351.5 Da LogP 2.24 TPSA 93.8	✓ Ro5	✓ Clean	`COc1ccc(C/N=C(\S)Nc2ccc(S(N)(=O)=O)cc2)cc1`
ZINC610084 ZINC	0.708	341.5 Da LogP 2.60 TPSA 70.2	✓ Ro5	✓ Clean	`CCNS(=O)(=O)c1ccc(NC(=S)NC2CCCCC2)cc1`
ZINC13598079 ZINC	0.702	369.9 Da LogP 3.19 TPSA 84.5	✓ Ro5	✓ Clean	`Cc1ccc(N/C(S)=N\Cc2ccc(S(N)(=O)=O)cc2)cc1Cl`
ZINC13544999 ZINC	0.667	349.5 Da LogP 2.85 TPSA 84.5	✓ Ro5	✓ Clean	`Cc1cc(C)cc(N/C(S)=N\Cc2ccc(S(N)(=O)=O)cc2)c1`
ZINC8682389 ZINC	0.667	355.9 Da LogP 2.89 TPSA 84.5	✓ Ro5	✓ Clean	`NS(=O)(=O)c1ccc(N/C(S)=N\Cc2ccccc2Cl)cc1`
ZINC4046170 ZINC	0.661	348.4 Da LogP 3.20 TPSA 62.4	✓ Ro5	Alert	`COC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@H](c2ccccc2…`
ZINC4046172 ZINC	0.661	348.4 Da LogP 3.20 TPSA 62.4	✓ Ro5	Alert	`COC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2ccccc…`
ZINC11692263 ZINC	0.656	362.4 Da LogP 3.51 TPSA 62.4	✓ Ro5	Alert	`COC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2ccc(C…`
ZINC11692264 ZINC	0.656	362.4 Da LogP 3.51 TPSA 62.4	✓ Ro5	Alert	`COC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@H](c2ccc(C)…`
ZINC11692261 ZINC	0.645	378.4 Da LogP 3.21 TPSA 71.6	✓ Ro5	Alert	`COC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2ccc(O…`
ZINC11692262 ZINC	0.645	378.4 Da LogP 3.21 TPSA 71.6	✓ Ro5	Alert	`COC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@H](c2ccc(OC…`
ZINC19897269 ZINC	0.643	404.9 Da LogP 4.82 TPSA 23.6	✓ Ro5	✓ Clean	`O=C(Cc1ccc(Cl)cc1)N1CCN(C(c2ccccc2)c2ccccc2)CC1`
ZINC8577742 ZINC	0.643	294.8 Da LogP 4.38 TPSA 24.4	✓ Ro5	✓ Clean	`Fc1ccc(C/N=C(/S)Nc2ccc(Cl)cc2)cc1`
ZINC17077256 ZINC	0.640	377.5 Da LogP 2.51 TPSA 96.0	✓ Ro5	✓ Clean	`O=S(=O)(Nc1ncccn1)c1ccc(NC(=S)NC2CCCC2)cc1`
ZINC6668298 ZINC	0.636	400.9 Da LogP 3.83 TPSA 60.9	✓ Ro5	✓ Clean	`O=C(O)CCCC(=O)N1CCN([C@@H](c2ccccc2)c2ccc(Cl)cc…`
ZINC6668299 ZINC	0.636	400.9 Da LogP 3.83 TPSA 60.9	✓ Ro5	✓ Clean	`O=C(O)CCCC(=O)N1CCN([C@H](c2ccccc2)c2ccc(Cl)cc2…`
ZINC13545177 ZINC	0.633	381.5 Da LogP 2.25 TPSA 103.0	✓ Ro5	✓ Clean	`COc1ccc(N/C(S)=N\Cc2ccc(S(N)(=O)=O)cc2)cc1OC`
ZINC21535217 ZINC	0.631	403.9 Da LogP 3.84 TPSA 72.3	✓ Ro5	✓ Clean	`COc1ccc(Cl)cc1NC(=O)c1cccn1-c1nnc(N2CCCC2)s1`
ZINC30756 ZINC	0.628	324.8 Da LogP 2.17 TPSA 89.3	✓ Ro5	✓ Clean	`NS(=O)(=O)c1ccc(NC(=O)Cc2ccc(Cl)cc2)cc1`
ZINC17080008 ZINC	0.627	391.5 Da LogP 2.90 TPSA 96.0	✓ Ro5	✓ Clean	`O=S(=O)(Nc1ncccn1)c1ccc(NC(=S)NC2CCCCC2)cc1`
ZINC13544995 ZINC	0.625	381.5 Da LogP 2.25 TPSA 103.0	✓ Ro5	✓ Clean	`COc1cc(N/C(S)=N/Cc2ccc(S(N)(=O)=O)cc2)cc(OC)c1`
ZINC44124308 ZINC	0.622	402.9 Da LogP 2.67 TPSA 70.1	✓ Ro5	✓ Clean	`O=C(O)COCC(=O)N1CCN([C@@H](c2ccccc2)c2ccc(Cl)cc…`
ZINC44124313 ZINC	0.622	402.9 Da LogP 2.67 TPSA 70.1	✓ Ro5	✓ Clean	`O=C(O)COCC(=O)N1CCN([C@H](c2ccccc2)c2ccc(Cl)cc2…`
ZINC13496799 ZINC	0.620	365.4 Da LogP 1.96 TPSA 103.0	✓ Ro5	✓ Clean	`NS(=O)(=O)c1ccc(N/C(S)=N\Cc2ccc3c(c2)OCO3)cc1`
ZINC32740756 ZINC	0.619	256.3 Da LogP 2.48 TPSA 42.0	✓ Ro5	✓ Clean	`C#CCNC(=O)c1csc(-c2ccc(C)cc2)n1`
ZINC47302915 ZINC	0.619	244.3 Da LogP 0.96 TPSA 67.8	✓ Ro5	✓ Clean	`C#CCNC(=O)c1csc(-c2ncccn2)n1`
ZINC4937438 ZINC	0.619	227.2 Da LogP 1.37 TPSA 89.5	✓ Ro5	✓ Clean	`CCN(CC)C(=O)c1noc(C)c1[N+](=O)[O-]`
ZINC71801454 ZINC	0.619	242.3 Da LogP 2.17 TPSA 42.0	✓ Ro5	✓ Clean	`C#CCNC(=O)c1csc(-c2ccccc2)n1`
ZINC13005952 ZINC	0.614	294.4 Da LogP 3.15 TPSA 65.1	✓ Ro5	✓ Clean	`Cc1ccc(O)c(C(=O)NCCc2c[nH]c3ccccc23)c1`
ZINC2441751 ZINC	0.614	292.4 Da LogP 3.76 TPSA 44.9	✓ Ro5	✓ Clean	`Cc1ccc2[nH]cc(CCNC(=O)c3ccccc3C)c2c1`
ZINC2662742 ZINC	0.614	292.4 Da LogP 3.76 TPSA 44.9	✓ Ro5	✓ Clean	`Cc1ccc(C(=O)NCCc2c[nH]c3ccccc23)c(C)c1`
ZINC13961388 ZINC	0.610	314.3 Da LogP 3.73 TPSA 44.9	✓ Ro5	✓ Clean	`Cc1ccc2[nH]cc(CCNC(=O)c3ccc(F)cc3F)c2c1`
ZINC2237789 ZINC	0.610	347.2 Da LogP 4.76 TPSA 44.9	✓ Ro5	✓ Clean	`Cc1ccc2[nH]cc(CCNC(=O)c3ccc(Cl)cc3Cl)c2c1`
ZINC7006104 ZINC	0.609	401.9 Da LogP 4.53 TPSA 63.1	✓ Ro5	✓ Clean	`Cc1ccc(NC(=O)c2cccn2-c2nnc(N3CCCCC3)s2)cc1Cl`
ZINC2048532382 ZINC	0.609	435.5 Da LogP 2.47 TPSA 84.1	✓ Ro5	Alert	`COC(=O)[C@H]1Cc2c([nH]c3ccccc23)[C@@H](c2ccc3c(…`

PDB and ChEMBL records on this protein are shown in full. ChEMBL records from similar proteins are capped at the top 100 per protein (by pchembl) and ZINC at the top 50 (Tanimoto ≥ 0.5). ADME columns are descriptor-based screening flags, not experimental toxicity results.

Cross-references

External database identifiers for this protein, its structures, ligands, and metabolic reactions.

Sequence

UniProt A0A0H3GRS6

Chemistry

ChEMBL CHEMBL1499544 ChEMBL CHEMBL5618406 ChEMBL CHEMBL1951048 ChEMBL CHEMBL5619271 ChEMBL CHEMBL5619371 ChEMBL CHEMBL5618916 ChEMBL CHEMBL5422297 ChEMBL CHEMBL5415644 ChEMBL CHEMBL4792343 ChEMBL CHEMBL5620092 ChEMBL CHEMBL5619589 ChEMBL CHEMBL4760983 ChEMBL CHEMBL5618596 ChEMBL CHEMBL5618364 ChEMBL CHEMBL1578061 ChEMBL CHEMBL4780750 ChEMBL CHEMBL5619014 ChEMBL CHEMBL4757878 ChEMBL CHEMBL5619466 ChEMBL CHEMBL5570241 ChEMBL CHEMBL4748785 ChEMBL CHEMBL5618088 ChEMBL CHEMBL5618889 ChEMBL CHEMBL5619657 ChEMBL CHEMBL5619112 ChEMBL CHEMBL5618453 ChEMBL CHEMBL4751224 ChEMBL CHEMBL1300045 ChEMBL CHEMBL4129274 ChEMBL CHEMBL4561352 ChEMBL CHEMBL4747331 ChEMBL CHEMBL4757990 ChEMBL CHEMBL4784730 ChEMBL CHEMBL4786481 ChEMBL CHEMBL4870989 ChEMBL CHEMBL4871070 ChEMBL CHEMBL5188659 ChEMBL CHEMBL5209317 ChEMBL CHEMBL5405464 ChEMBL CHEMBL5406796 ChEMBL CHEMBL5428657 ChEMBL CHEMBL5557694 ChEMBL CHEMBL5566797 ChEMBL CHEMBL5569478 ChEMBL CHEMBL5591910 ChEMBL CHEMBL5593387 ChEMBL CHEMBL5612518 ChEMBL CHEMBL5612803 ChEMBL CHEMBL5619134 ChEMBL CHEMBL5619424 ChEMBL CHEMBL5619495 ChEMBL CHEMBL5620206 ChEMBL CHEMBL5647419

putative glutathione peroxidase

Target candidate with partial support; inspect missing evidence before prioritizing.

Main supporting evidence

Risks to review

Evidence gaps

Prioritization evidence

Off-target risk

Essentiality

Structure confidence

Binding-site evidence

Sequence

Functional annotations

Subcellular localization

Gene Ontology (GO)

Sequence domains and features

3D structure

Binding pockets · P2Rank

Binding pockets · FPocket

Binding pockets · FPocket

Structural evidence

Ligand evidence

Cross-references

Sequence

Chemistry