Protein target profile

VK055_0327

pyruvate kinase

Genome: KpATCC43816 Gene: AIK78953.1 pyk2 3D evidence: AlphaFold DB model + ColabFold model Metabolism 4 reactions UniProt A0A0H3GUU1

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Length 470

Pocket druggability 0.505

Metabolic reactions 4

Chokepoint No

Direct ligand evidence 0 129 total records

Functional annotation 1 EC 8 GO

Target summary

Promising target candidate with multiple supporting evidence streams.

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

Main supporting evidence

Central metabolic position More central than 99.6% of genes in this genome. Core gene across strains Marked as conserved by both pan-genome tools: Roary and CoreCruncher. Moderate predicted binding pocket FPocket selected-pocket score 0.51. This supports review but is not experimental validation. Second pocket predictor agrees P2Rank predicted binding-site probability 0.84. Review the complete evidence below

Risks to review

Evidence coverage

Core evidence streams are available for this target.

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 (%): 56.41 Lower values reduce human off-target concern.
Human E-value: 7.25e-09
Gut microbiome similarity: 7.3% of screened genomes Lower prevalence suggests narrower overlap with the screened gut microbiome.

Essentiality

Essential (DEG): Y
DEG identity (%): 94.894 Higher values support similarity to known essential genes.
DEG E-value: 0.0 Smaller values mean stronger essential-gene similarity.

Localization

Localization: Cytoplasmic

Structure confidence

ColabFold pLDDT: 95.48 0-100 confidence; >70 supports local structural interpretation.

Binding-site evidence

AlphaFold DB / UniProt model

The selected pocket score is the FPocket value used for ranking after applying the curated structure priority. It estimates small-molecule pocket quality; it is not experimental binding evidence. The 3D viewer may show a different loaded structure, so visible pockets can differ.

FPocket 0.505

Structure A0A0H3GUU1

Pocket Pocket 14

P2Rank 0.839

Structure A0A0H3GUU1

Pocket Pocket 1

ColabFold model

FPocket 0.506 · Pocket 12

P2Rank 0.854 · Pocket 1

Core conservation Conserved core gene

Roary core

CoreCruncher core

Gut microbiome 347 / 4744 genomes with a hit

Prevalence 7.3%

Cross-references

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

Sequence

UniProt A0A0H3GUU1

Chemistry

Pathways

KEGG R00430 BioCyc RXN-14117 KEGG R01858 BioCyc RXN-14207 KEGG R01138 BioCyc RXN-14192 KEGG R00200 BioCyc PEPDEPHOS-RXN

Metabolic context

Reactions catalyzed, pathway membership, and centrality in the genome-scale metabolic network.

Explore metabolic network

Metabolic context: more central than 99.6% of genes in this genome.

Relative network centrality 99.6% more central than 99.6% of genes in this genome

Chokepoint Not a chokepoint

Imported from KpATCC43816.sbml · 2026-07-09

Sequence

Primary amino-acid sequence viewer.

MKKTKIVCTIGPKTESEEMLTKMLEAGMNVMRLNFSHGDYAEHGQRIQNLRNVMSKTGKKAAILLDTKGPEIRTIKLEGGNDVSLKAGQTFTFTTDKSVIGNNEIVAVTYEGFTSDLAVGNTVLVDDGLIGMEVTAIEGNKVICKVLNNGDLGENKGVNLPGVSIALPALAEKDKQDLIFGCEQGVDFVAASFIRKRSDVVEIREHLKAHGGENIQIISKIENQEGLNNFDEILEASDGIMVARGDMGVEIPVEEVIFAQKMIIEKCIRARKVVITATQMLDSMIKNPRPTRAEAGDVANAILDGTDAVMLSGESAKGKYPLEAVTIMATICERTDRVMTSRLDFNNDNRKLRITEAVCRGAVETAEKLEAPLIVVATQGGKSARAVRKYFPDATILALTTNETTARQLVLSKGVVPQLVEEIASTDDFYHLGKDLALKSGLARKGDVVVMVSGALVPSGTTNTASVHVL

Functional annotations

Enzyme classification and Gene Ontology terms linked to this protein.

1 EC 8 GO

Enzyme Commission (EC)

2.7.1.40

Gene Ontology (GO)

GO:0003824 Catalysis of a biochemical reaction at physiological temperatures. In biologically catalyzed reactions, the reactants are known as substrates, and the catalysts are naturally occurring macromolecular substances known as enzymes. Enzymes possess specific binding sites for substrates, and are usually composed wholly or largely of protein, but RNA that has catalytic activity (ribozyme) is often also regarded as enzymatic.
GO:0030955 Binding to a potassium ion (K+).
GO:0004743 Catalysis of the reaction: ADP + H+ + phosphoenolpyruvate = ATP + pyruvate.
GO:0000287 Binding to a magnesium (Mg) ion.
GO:0006096 The chemical reactions and pathways resulting in the breakdown of a carbohydrate into pyruvate, with the concomitant production of a small amount of ATP and the reduction of NAD(P) to NAD(P)H. Glycolysis begins with the metabolism of a carbohydrate to generate products that can enter the pathway and ends with the production of pyruvate. Pyruvate may be converted to acetyl-coenzyme A, ethanol, lactate, or other small molecules.
GO:0005524 Binding to ATP, adenosine 5'-triphosphate, a universally important coenzyme and enzyme regulator.
GO:0016301 Catalysis of the transfer of a phosphate group, usually from ATP, to a substrate molecule.
GO:0006950 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 a disturbance in organismal or cellular homeostasis, usually, but not necessarily, exogenous (e.g. temperature, humidity, ionizing radiation).

Sequence domains and features

Domain and signature matches imported from InterPro and related databases.

41 records

Show feature table

Start	End	DB	Term	Name
2	452	PANTHER	PTHR11817	PYRUVATE KINASE
2	452	InterPro	IPR001697	Pyruvate kinase
4	332	Gene3D	G3DSA:3.20.20.60	-
4	332	InterPro	IPR040442	Pyruvate kinase-like domain superfamily
336	466	Gene3D	G3DSA:3.40.1380.20	-
336	466	InterPro	IPR036918	Pyruvate kinase, C-terminal domain superfamily
155	335	FunFam	G3DSA:3.20.20.60:FF:000001	Pyruvate kinase
2	469	NCBIfam	TIGR01064	pyruvate kinase
2	469	InterPro	IPR001697	Pyruvate kinase
70	166	SUPERFAMILY	SSF50800	PK beta-barrel domain-like
70	166	InterPro	IPR011037	Pyruvate kinase-like, insert domain superfamily
215	227	ProSitePatterns	PS00110	Pyruvate kinase active site signature.
215	227	InterPro	IPR018209	Pyruvate kinase, active site
70	168	FunFam	G3DSA:2.40.33.10:FF:000001	Pyruvate kinase
1	339	SUPERFAMILY	SSF51621	Phosphoenolpyruvate/pyruvate domain
1	339	InterPro	IPR015813	Pyruvate/Phosphoenolpyruvate kinase-like domain superfamily
336	466	FunFam	G3DSA:3.40.1380.20:FF:000003	Pyruvate kinase
1	341	Pfam	PF00224	Pyruvate kinase, barrel domain
1	341	InterPro	IPR015793	Pyruvate kinase, barrel
1	470	CDD	cd00288	Pyruvate_Kinase
1	470	InterPro	IPR001697	Pyruvate kinase
356	468	Pfam	PF02887	Pyruvate kinase, alpha/beta domain
356	468	InterPro	IPR015795	Pyruvate kinase, C-terminal
323	469	SUPERFAMILY	SSF52935	PK C-terminal domain-like
323	469	InterPro	IPR036918	Pyruvate kinase, C-terminal domain superfamily
59	75	PRINTS	PR01050	Pyruvate kinase family signature
59	75	InterPro	IPR001697	Pyruvate kinase
186	200	PRINTS	PR01050	Pyruvate kinase family signature
186	200	InterPro	IPR001697	Pyruvate kinase
244	268	PRINTS	PR01050	Pyruvate kinase family signature
244	268	InterPro	IPR001697	Pyruvate kinase
294	312	PRINTS	PR01050	Pyruvate kinase family signature
294	312	InterPro	IPR001697	Pyruvate kinase
313	329	PRINTS	PR01050	Pyruvate kinase family signature
313	329	InterPro	IPR001697	Pyruvate kinase
217	243	PRINTS	PR01050	Pyruvate kinase family signature
217	243	InterPro	IPR001697	Pyruvate kinase
269	293	PRINTS	PR01050	Pyruvate kinase family signature
269	293	InterPro	IPR001697	Pyruvate kinase
71	167	Gene3D	G3DSA:2.40.33.10	-
71	167	InterPro	IPR015806	Pyruvate kinase, insert domain superfamily

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 · FPocket

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

Site 1 FPocket #14

0.505

Likely same site as P2Rank 1 7.1 Å 14 shared residues 100% of smaller site

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Surrounding area

Site 2 FPocket #24

0.403

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Surrounding area

Site 3 FPocket #3

0.204

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Surrounding area

Binding pockets · P2Rank

Probability: high ≥ 0.5 · medium 0.2–0.49 · low < 0.2

Site 1 P2Rank #1

0.839

Likely same site as FPocket 14 7.1 Å 14 shared residues 100% of smaller site

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Surrounding area

Site 2 P2Rank #2

0.293

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Surrounding area

Site 3 P2Rank #3

0.2

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Surrounding area

Site 4 P2Rank #4

0.084

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Surrounding area

Binding pockets · P2Rank

Probability: high ≥ 0.5 · medium 0.2–0.49 · low < 0.2

Site 1 P2Rank #1

0.854

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Surrounding area

Site 2 P2Rank #2

0.294

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Surrounding area

Site 3 P2Rank #3

0.208

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Surrounding area

Site 4 P2Rank #4

0.187

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Surrounding area

Site 5 P2Rank #5

0.102

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Surrounding area

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_A0A0H3GUU1	AlphaFold DB	—	—	full sequence	—	Viewing
ColabFold VK055_0327	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.

129 records

Chemistry signal

Structural and bioactivity evidence are both available for this target.

Direct evidence 0 same-protein records

Transferred evidence 79 records from similar proteins

Structural ligands 11 0 loaded crystals

Measured bioactivity 68 direct and transferred ChEMBL records

Proposed compounds 50 similarity-based ZINC candidates

Best available ligand signal

09C PDB via homolog 488.2 Da · LogP 4.68 · TPSA 72.7 Open detail RCSB PDB

7Y0 PDB via homolog Detail RCSB PDB

B3P PDB via homolog Detail RCSB PDB

ETE PDB via homolog Detail RCSB PDB

FBP PDB via homolog Detail RCSB PDB

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
09C RCSB PDB	3T07	Q6GG09	488.2 Da LogP 4.68 TPSA 72.7	✓ Ro5	✓ Clean	`c1cc2c(cc1Br)[nH]cc2[C@H]3C(=O)NCC(N3)c4c[nH]c5…`
7Y0 RCSB PDB	5X1W	P14618	620.3 Da LogP 5.60 TPSA 102.2	2 viol.	✓ Clean	`Cn1cc(cc1C(=O)NCCNC(=O)c2cc(cn2C)C(=O)c3cccc(c3…`
B3P RCSB PDB	6B6U	P14618	282.3 Da LogP -4.01 TPSA 145.4	1 viol.	✓ Clean	`C(CNC(CO)(CO)CO)CNC(CO)(CO)CO`
ETE RCSB PDB	2G50	P11974	208.3 Da LogP -0.33 TPSA 57.2	✓ Ro5	✓ Clean	`COCCOCCOCCOCCO`
FBP RCSB PDB	5X0I	P14618	340.1 Da LogP -2.99 TPSA 203.4	1 viol.	✓ Clean	`C([C@@H]1[C@H]([C@@H]([C@](O1)(COP(=O)(O)O)O)O)…`
FLC RCSB PDB	6NN7	P30613-2	189.1 Da LogP -5.25 TPSA 140.6	✓ Ro5	✓ Clean	`C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O`
MLI RCSB PDB	4QG8	P14618	102.0 Da LogP -3.12 TPSA 80.3	✓ Ro5	✓ Clean	`C(C(=O)[O-])C(=O)[O-]`
NZT RCSB PDB	4G1N	P14618	474.5 Da LogP 2.79 TPSA 108.4	✓ Ro5	✓ Clean	`c1cc2cccnc2c(c1)S(=O)(=O)Nc3ccc(cc3)C(=O)N4CCN(…`
OXL RCSB PDB	1A49	P11974	88.0 Da LogP -3.51 TPSA 80.3	✓ Ro5	✓ Clean	`C(=O)(C(=O)[O-])[O-]`
PEQ RCSB PDB	1AQF	P11974	170.1 Da LogP -0.43 TPSA 104.1	✓ Ro5	✓ Clean	`C[C@@H](C(=O)O)OP(=O)(O)O`
PYR RCSB PDB	1F3W	P11974	88.1 Da LogP -0.34 TPSA 54.4	✓ Ro5	✓ Clean	`CC(=O)C(=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
CHEMBL3897760 ChEMBL	Q6GG09	8.52 ~3.0 nM	428.1 Da LogP 4.78 TPSA 62.2	✓ Ro5	✓ Clean	`O=C(Nc1nc2ccc(Br)cc2s1)c1cc(Br)ccc1O`
CHEMBL4071498 ChEMBL	P14618	8.49 ~3.2 nM	606.3 Da LogP 5.56 TPSA 102.2	2 viol.	✓ Clean	`Cn1cc(C(=O)c2cccc(Cl)c2Cl)cc1C(=O)NCNC(=O)c1cc(…`
CHEMBL76232 ChEMBL	P14618	8.30 ~5.0 nM	147.1 Da LogP -0.74 TPSA 100.6	✓ Ro5	✓ Clean	`N[C@H](CCC(=O)O)C(=O)O`
CHEMBL168461 ChEMBL	P14618	8.10 ~7.9 nM	191.3 Da LogP -0.58 TPSA 101.7	✓ Ro5	✓ Clean	`N/C(S)=N/CCC[C@@H](N)C(=O)O`
CHEMBL1094 ChEMBL	P14618	8.00 ~10.0 nM	238.2 Da LogP 0.96 TPSA 104.6	✓ Ro5	✓ Clean	`NC(=O)OCC(COC(N)=O)c1ccccc1`
CHEMBL3335791 ChEMBL	P14618	8.00 ~10.0 nM	502.6 Da LogP 4.01 TPSA 91.8	1 viol.	✓ Clean	`COc1ccccc1N1CCN(C(=O)c2ccc(NS(=O)(=O)c3cccc4ccc…`
CHEMBL3952026 ChEMBL	Q6GG09	7.96 ~11.0 nM	411.1 Da LogP 4.05 TPSA 78.0	✓ Ro5	✓ Clean	`O=C(Nc1nc2cc(Br)ccc2[nH]1)c1cc(Br)ccc1O`
CHEMBL2206712 ChEMBL	Q6GG09	7.82 ~15.1 nM	426.2 Da LogP 4.21 TPSA 77.5	✓ Ro5	✓ Clean	`C/C(=N\NC(=O)c1cc(Br)ccc1O)c1cc2c(F)c(F)c(F)cc2…`
CHEMBL541209 ChEMBL	Q6GG09	7.80 ~15.8 nM	488.2 Da LogP 4.68 TPSA 72.7	✓ Ro5	✓ Clean	`O=C1NC[C@@H](c2c[nH]c3cc(Br)ccc23)N[C@H]1c1c[nH…`
CHEMBL2206719 ChEMBL	Q6GG09	7.77 ~17.0 nM	465.1 Da LogP 4.56 TPSA 66.6	✓ Ro5	✓ Clean	`CC(=NNC(=O)c1cc(Br)ccc1O)c1cc2ccc(Br)cc2n1C`
CHEMBL2206157 ChEMBL	Q6GG09	7.75 ~17.8 nM	436.3 Da LogP 5.33 TPSA 77.5	1 viol.	Alert	`CC/C(=N\NC(=O)c1cc2ccccc2cc1O)c1cc2cc(Br)ccc2[n…`
CHEMBL2206709 ChEMBL	Q6GG09	7.70 ~20.0 nM	408.2 Da LogP 4.07 TPSA 77.5	✓ Ro5	✓ Clean	`C/C(=N\NC(=O)c1cc(Br)ccc1O)c1cc2cc(F)c(F)cc2[nH…`
CHEMBL4299940 ChEMBL	P14618	7.70 ~20.0 nM	450.6 Da LogP 3.20 TPSA 82.6	✓ Ro5	✓ Clean	`O=C(c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1)N1CCN(CC…`
P6F ChEMBL	P14618	7.64 ~22.9 nM	340.1 Da LogP -3.14 TPSA 211.3	1 viol.	✓ Clean	`C([C@H]([C@H]([C@@H](C(=O)COP(=O)(O)O)O)O)O)OP(…`
CHEMBL2206708 ChEMBL	Q6GG09	7.62 ~24.0 nM	451.1 Da LogP 4.55 TPSA 77.5	✓ Ro5	✓ Clean	`C/C(=N\NC(=O)c1cc(Br)ccc1O)c1cc2ccc(Br)cc2[nH]1`
CHEMBL2206710 ChEMBL	Q6GG09	7.62 ~24.0 nM	408.2 Da LogP 4.07 TPSA 77.5	✓ Ro5	✓ Clean	`C/C(=N\NC(=O)c1cc(Br)ccc1O)c1cc2c(F)c(F)ccc2[nH…`
CHEMBL2206155 ChEMBL	Q6GG09	7.58 ~26.3 nM	422.3 Da LogP 4.94 TPSA 77.5	✓ Ro5	Alert	`C/C(=N\NC(=O)c1cc2ccccc2cc1O)c1cc2cc(Br)ccc2[nH…`
CHEMBL1355710 ChEMBL	P14618	7.50 ~31.6 nM	199.6 Da LogP 1.29 TPSA 63.3	✓ Ro5	✓ Clean	`N[C@H](Cc1ccc(Cl)cc1)C(=O)O`
CHEMBL2206154 ChEMBL	Q6GG09	7.38 ~41.7 nM	343.4 Da LogP 4.18 TPSA 77.5	✓ Ro5	Alert	`C/C(=N\NC(=O)c1cc2ccccc2cc1O)c1cc2ccccc2[nH]1`
CHEMBL2206703 ChEMBL	Q6GG09	7.37 ~42.7 nM	498.1 Da LogP 4.39 TPSA 77.5	✓ Ro5	✓ Clean	`C/C(=N\NC(=O)c1cc(Br)ccc1O)c1cc2cc(I)ccc2[nH]1`
CHEMBL2206141 ChEMBL	Q6GG09	7.31 ~49.0 nM	465.1 Da LogP 4.94 TPSA 77.5	✓ Ro5	✓ Clean	`CC/C(=N\NC(=O)c1cc(Br)ccc1O)c1cc2cc(Br)ccc2[nH]1`
CHEMBL2206702 ChEMBL	Q6GG09	7.31 ~49.0 nM	451.1 Da LogP 4.55 TPSA 77.5	✓ Ro5	✓ Clean	`C/C(=N\NC(=O)c1cc(Br)ccc1O)c1cc2cc(Br)ccc2[nH]1`
CHEMBL2206725 ChEMBL	Q6GG09	7.31 ~49.0 nM	390.2 Da LogP 3.93 TPSA 77.5	✓ Ro5	✓ Clean	`C/C(=N\NC(=O)c1cc(Br)ccc1O)c1cc2cc(F)ccc2[nH]1`
CHEMBL2206726 ChEMBL	Q6GG09	7.28 ~52.5 nM	406.7 Da LogP 4.44 TPSA 77.5	✓ Ro5	✓ Clean	`C/C(=N\NC(=O)c1cc(Br)ccc1O)c1cc2cc(Cl)ccc2[nH]1`
CHEMBL2206722 ChEMBL	Q6GG09	7.26 ~55.0 nM	440.2 Da LogP 4.22 TPSA 66.6	✓ Ro5	✓ Clean	`CC(=NNC(=O)c1cc(Br)ccc1O)c1cc2c(F)c(F)c(F)cc2n1C`
CHEMBL5179096 ChEMBL	P14618	7.25 ~56.2 nM	562.7 Da LogP 5.54 TPSA 92.3	2 viol.	✓ Clean	`O=C(c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1)N1CCC(C(…`
CHEMBL2206720 ChEMBL	Q6GG09	7.21 ~61.7 nM	422.2 Da LogP 4.08 TPSA 66.6	✓ Ro5	✓ Clean	`CC(=NNC(=O)c1cc(Br)ccc1O)c1cc2cc(F)c(F)cc2n1C`
CHEMBL2206174 ChEMBL	Q6GG09	7.20 ~63.1 nM	400.3 Da LogP 4.48 TPSA 66.5	✓ Ro5	✓ Clean	`CCOc1ccc(Br)cc1C(=O)N/N=C(\C)c1cc2ccccc2[nH]1`
CHEMBL2206176 ChEMBL	Q6GG09	7.19 ~64.6 nM	410.3 Da LogP 4.10 TPSA 66.5	✓ Ro5	✓ Clean	`C#CCOc1ccccc1C(=O)N/N=C(\C)c1cc2cc(Br)ccc2[nH]1`
CHEMBL2206177 ChEMBL	Q6GG09	7.13 ~74.1 nM	451.1 Da LogP 4.55 TPSA 77.5	✓ Ro5	✓ Clean	`C/C(=N\NC(=O)c1cc(Br)cc(Br)c1O)c1cc2ccccc2[nH]1`
CHEMBL2206159 ChEMBL	Q6GG09	7.10 ~79.4 nM	450.3 Da LogP 5.34 TPSA 66.6	1 viol.	Alert	`CCC(=NNC(=O)c1cc2ccccc2cc1O)c1cc2cc(Br)ccc2n1C`
CHEMBL1091056 ChEMBL	P14618	7.07 ~85.1 nM	473.5 Da LogP 2.58 TPSA 87.7	✓ Ro5	✓ Clean	`Cc1nc2cc(S(=O)(=O)N3CCN(S(=O)(=O)c4c(F)cccc4F)C…`
CHEMBL2206724 ChEMBL	Q6GG09	7.07 ~85.1 nM	372.2 Da LogP 3.79 TPSA 77.5	✓ Ro5	✓ Clean	`C/C(=N\NC(=O)c1cc(Br)ccc1O)c1cc2ccccc2[nH]1`
I30 ChEMBL	Q6GG09	7.04 ~91.2 nM	373.2 Da LogP 3.19 TPSA 90.4	✓ Ro5	✓ Clean	`C/C(=N\NC(=O)c1cc(ccc1O)Br)/c2[nH]c3ccccc3n2`
CHEMBL3903225 ChEMBL	Q6GG09	6.99 ~102.3 nM	351.0 Da LogP 5.36 TPSA 15.8	1 viol.	✓ Clean	`Brc1ccc(-c2c[nH]c3cc(Br)ccc23)cc1`
CHEMBL1348360 ChEMBL	P14618	6.95 ~112.2 nM	491.6 Da LogP 3.44 TPSA 109.5	✓ Ro5	✓ Clean	`COc1ccccc1CNC(=O)COC(=O)[C@H](Cc1c[nH]c2ccccc12…`
CHEMBL2206158 ChEMBL	Q6GG09	6.94 ~114.8 nM	436.3 Da LogP 4.95 TPSA 66.6	✓ Ro5	Alert	`CC(=NNC(=O)c1cc2ccccc2cc1O)c1cc2cc(Br)ccc2n1C`
CHEMBL2206139 ChEMBL	Q6GG09	6.90 ~125.9 nM	386.2 Da LogP 4.18 TPSA 77.5	✓ Ro5	✓ Clean	`CC/C(=N\NC(=O)c1cc(Br)ccc1O)c1cc2ccccc2[nH]1`
CHEMBL2206716 ChEMBL	Q6GG09	6.84 ~144.5 nM	465.1 Da LogP 4.56 TPSA 66.6	✓ Ro5	✓ Clean	`CC(=NNC(=O)c1cc(Br)ccc1O)c1cc2cc(Br)ccc2n1C`
CHEMBL2206721 ChEMBL	Q6GG09	6.84 ~144.5 nM	422.2 Da LogP 4.08 TPSA 66.6	✓ Ro5	✓ Clean	`CC(=NNC(=O)c1cc(Br)ccc1O)c1cc2c(F)c(F)ccc2n1C`
CHEMBL2206171 ChEMBL	Q6GG09	6.82 ~151.4 nM	419.2 Da LogP 3.63 TPSA 77.5	✓ Ro5	✓ Clean	`C/C(=N\NC(=O)c1cc(I)ccc1O)c1cc2ccccc2[nH]1`
CHEMBL2206142 ChEMBL	Q6GG09	6.78 ~166.0 nM	479.2 Da LogP 4.95 TPSA 66.6	✓ Ro5	✓ Clean	`CCC(=NNC(=O)c1cc(Br)ccc1O)c1cc2cc(Br)ccc2n1C`
CHEMBL2206714 ChEMBL	Q6GG09	6.78 ~166.0 nM	404.2 Da LogP 3.94 TPSA 66.6	✓ Ro5	✓ Clean	`CC(=NNC(=O)c1cc(Br)ccc1O)c1cc2cc(F)ccc2n1C`
CHEMBL2206706 ChEMBL	Q6GG09	6.75 ~177.8 nM	402.2 Da LogP 3.80 TPSA 86.7	✓ Ro5	✓ Clean	`COc1ccc2[nH]c(/C(C)=N/NC(=O)c3cc(Br)ccc3O)cc2c1`
CHEMBL2206173 ChEMBL	Q6GG09	6.74 ~182.0 nM	386.2 Da LogP 4.09 TPSA 66.5	✓ Ro5	✓ Clean	`COc1ccc(Br)cc1C(=O)N/N=C(\C)c1cc2ccccc2[nH]1`
CHEMBL1386652 ChEMBL	P14618	6.70 ~199.5 nM	482.6 Da LogP 3.12 TPSA 73.8	✓ Ro5	✓ Clean	`O=C(C1CCCN(S(=O)(=O)c2cccc3cccnc23)C1)N1CCN(c2c…`
CHEMBL2206705 ChEMBL	Q6GG09	6.67 ~213.8 nM	388.2 Da LogP 3.50 TPSA 97.7	✓ Ro5	✓ Clean	`C/C(=N\NC(=O)c1cc(Br)ccc1O)c1cc2cc(O)ccc2[nH]1`
CHEMBL2206162 ChEMBL	Q6GG09	6.65 ~223.9 nM	390.3 Da LogP 3.92 TPSA 74.6	✓ Ro5	✓ Clean	`CC(=NNC(=O)c1cc(Br)ccc1O)c1nc2ccccc2s1`
CHEMBL2206165 ChEMBL	Q6GG09	6.64 ~229.1 nM	387.2 Da LogP 3.20 TPSA 79.5	✓ Ro5	✓ Clean	`CC(=NNC(=O)c1cc(Br)ccc1O)c1nc2ccccc2n1C`
CHEMBL2206715 ChEMBL	Q6GG09	6.64 ~229.1 nM	420.7 Da LogP 4.45 TPSA 66.6	✓ Ro5	✓ Clean	`CC(=NNC(=O)c1cc(Br)ccc1O)c1cc2cc(Cl)ccc2n1C`
CHEMBL2206175 ChEMBL	Q6GG09	6.60 ~251.2 nM	430.3 Da LogP 4.46 TPSA 75.7	✓ Ro5	✓ Clean	`CCOCOc1ccccc1C(=O)N/N=C(\C)c1cc2cc(Br)ccc2[nH]1`
CHEMBL2206723 ChEMBL	Q6GG09	6.54 ~288.4 nM	389.3 Da LogP 4.52 TPSA 61.7	✓ Ro5	✓ Clean	`C/C(=N\NC(=O)c1cc(Br)ccc1O)c1cc2ccccc2s1`
CHEMBL2206180 ChEMBL	Q6GG09	6.49 ~323.6 nM	402.2 Da LogP 3.80 TPSA 86.7	✓ Ro5	✓ Clean	`COc1cc(O)c(C(=O)N/N=C(\C)c2cc3ccccc3[nH]2)cc1Br`
CHEMBL3924040 ChEMBL	Q6GG09	6.46 ~346.7 nM	342.2 Da LogP 4.53 TPSA 53.1	✓ Ro5	✓ Clean	`O=C(/C=C/c1cc2ccc(Br)cc2[nH]1)c1ccccc1O`
CHEMBL2206713 ChEMBL	Q6GG09	6.42 ~380.2 nM	386.2 Da LogP 3.80 TPSA 66.6	✓ Ro5	✓ Clean	`CC(=NNC(=O)c1cc(Br)ccc1O)c1cc2ccccc2n1C`
CHEMBL1256516 ChEMBL	P14618	6.40 ~398.1 nM	213.2 Da LogP -0.24 TPSA 124.0	✓ Ro5	Alert	`N[C@@H](Cc1cc(O)c(O)cc1O)C(=O)O`
CHEMBL2206140 ChEMBL	Q6GG09	6.35 ~446.7 nM	372.2 Da LogP 3.70 TPSA 66.5	✓ Ro5	✓ Clean	`COc1ccc(Br)cc1C(=O)N/N=C/c1cc2ccccc2[nH]1`
CHEMBL2206151 ChEMBL	Q6GG09	6.35 ~446.7 nM	434.3 Da LogP 4.82 TPSA 77.5	✓ Ro5	✓ Clean	`O=C(NN=C(c1ccccc1)c1cc2ccccc2[nH]1)c1cc(Br)ccc1O`
CHEMBL2206144 ChEMBL	Q6GG09	6.34 ~457.1 nM	400.3 Da LogP 4.19 TPSA 66.6	✓ Ro5	✓ Clean	`CCC(=NNC(=O)c1cc(Br)ccc1O)c1cc2ccccc2n1C`
CHEMBL2206181 ChEMBL	Q6GG09	6.32 ~478.6 nM	433.2 Da LogP 3.64 TPSA 66.6	✓ Ro5	✓ Clean	`CC(=NNC(=O)c1cc(I)ccc1O)c1cc2ccccc2n1C`
CHEMBL4164653 ChEMBL	P14618	6.28 ~524.8 nM	508.7 Da LogP 4.11 TPSA 95.4	1 viol.	✓ Clean	`O=S(=O)(Nc1ccc(C2(O)CSC(=S)N2Cc2cccnc2)cc1)c1cc…`
CHEMBL3932979 ChEMBL	Q6GG09	6.26 ~549.5 nM	342.2 Da LogP 4.53 TPSA 53.1	✓ Ro5	✓ Clean	`O=C(/C=C/c1cc2ccccc2[nH]1)c1ccc(Br)cc1O`
CHEMBL5618275 ChEMBL	P14618	6.17 ~676.1 nM	574.5 Da LogP 4.62 TPSA 88.2	1 viol.	✓ Clean	`CCOc1ccc(Br)cc1S(=O)(=O)Nc1ccc(C(=O)N2CCN(c3ccc…`
CHEMBL2206718 ChEMBL	Q6GG09	6.10 ~794.3 nM	416.3 Da LogP 3.81 TPSA 75.8	✓ Ro5	✓ Clean	`COc1ccc2c(c1)cc(C(C)=NNC(=O)c1cc(Br)ccc1O)n2C`
CHEMBL2206183 ChEMBL	Q6GG09	6.08 ~831.8 nM	416.3 Da LogP 3.81 TPSA 75.8	✓ Ro5	✓ Clean	`COc1cc(O)c(C(=O)NN=C(C)c2cc3ccccc3n2C)cc1Br`
CHEMBL2206701 ChEMBL	Q6GG09	6.06 ~871.0 nM	358.2 Da LogP 3.40 TPSA 77.5	✓ Ro5	✓ Clean	`O=C(N/N=C/c1cc2ccccc2[nH]1)c1cc(Br)ccc1O`
CHEMBL3339205 ChEMBL	Q6GG09	6.05 ~891.3 nM	305.3 Da LogP 4.34 TPSA 74.7	✓ Ro5	✓ Clean	`O=[N+]([O-])c1ccc2c(CCc3c[nH]c4ccccc34)c[nH]c2c1`
CHEMBL1588121 ChEMBL	P14618	6.00 ~1.0 µM	329.4 Da LogP 2.51 TPSA 65.6	✓ Ro5	✓ Clean	`CCOC(=O)N1CCN(C(C)C(=O)c2c[nH]c3ccccc23)CC1`

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
ZINC11680412 ZINC	1.000	340.1 Da LogP -2.99 TPSA 203.4	1 viol.	✓ Clean	`O=P(O)(O)OC[C@H]1O[C@](O)(COP(=O)(O)O)[C@H](O)[…`
ZINC11680415 ZINC	1.000	340.1 Da LogP -2.99 TPSA 203.4	1 viol.	✓ Clean	`O=P(O)(O)OC[C@H]1O[C@](O)(COP(=O)(O)O)[C@H](O)[…`
ZINC12502210 ZINC	1.000	340.1 Da LogP -3.14 TPSA 211.3	1 viol.	✓ Clean	`O=C(COP(=O)(O)O)[C@H](O)[C@H](O)[C@@H](O)COP(=O…`
ZINC12502212 ZINC	1.000	340.1 Da LogP -3.14 TPSA 211.3	1 viol.	✓ Clean	`O=C(COP(=O)(O)O)[C@H](O)[C@H](O)[C@H](O)COP(=O)…`
ZINC12502214 ZINC	1.000	340.1 Da LogP -3.14 TPSA 211.3	1 viol.	✓ Clean	`O=C(COP(=O)(O)O)[C@H](O)[C@@H](O)[C@@H](O)COP(=…`
ZINC12502216 ZINC	1.000	340.1 Da LogP -3.14 TPSA 211.3	1 viol.	✓ Clean	`O=C(COP(=O)(O)O)[C@H](O)[C@@H](O)[C@H](O)COP(=O…`
ZINC140430983 ZINC	1.000	450.6 Da LogP 3.20 TPSA 82.6	✓ Ro5	✓ Clean	`O=C(c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1)N1CCN(CC…`
ZINC1530803 ZINC	1.000	238.2 Da LogP 0.96 TPSA 104.6	✓ Ro5	✓ Clean	`NC(=O)OCC(COC(N)=O)c1ccccc1`
ZINC1580161 ZINC	1.000	208.3 Da LogP -0.33 TPSA 57.2	✓ Ro5	✓ Clean	`COCCOCCOCCOCCO`
ZINC16052118 ZINC	1.000	340.4 Da LogP -0.28 TPSA 84.8	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCOCCOCCO`
ZINC16052257 ZINC	1.000	384.5 Da LogP -0.26 TPSA 94.1	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCOCCOCCOCCO`
ZINC2012718 ZINC	1.000	213.2 Da LogP -0.24 TPSA 124.0	✓ Ro5	Alert	`N[C@@H](Cc1cc(O)c(O)cc1O)C(=O)O`
ZINC2140959 ZINC	1.000	213.2 Da LogP -0.24 TPSA 124.0	✓ Ro5	Alert	`N[C@H](Cc1cc(O)c(O)cc1O)C(=O)O`
ZINC34317654 ZINC	1.000	472.6 Da LogP -0.23 TPSA 112.5	1 viol.	✓ Clean	`COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO`
ZINC35851503 ZINC	1.000	329.4 Da LogP 2.51 TPSA 65.6	✓ Ro5	✓ Clean	`CCOC(=O)N1CCN([C@@H](C)C(=O)c2c[nH]c3ccccc23)CC1`
ZINC35851504 ZINC	1.000	329.4 Da LogP 2.51 TPSA 65.6	✓ Ro5	✓ Clean	`CCOC(=O)N1CCN([C@H](C)C(=O)c2c[nH]c3ccccc23)CC1`
ZINC3869914 ZINC	1.000	340.1 Da LogP -2.99 TPSA 203.4	1 viol.	✓ Clean	`O=P(O)(O)OC[C@H]1O[C@@](O)(COP(=O)(O)O)[C@@H](O…`
ZINC3869915 ZINC	1.000	340.1 Da LogP -2.99 TPSA 203.4	1 viol.	✓ Clean	`O=P(O)(O)OC[C@@H]1O[C@@](O)(COP(=O)(O)O)[C@@H](…`
ZINC3869916 ZINC	1.000	340.1 Da LogP -2.99 TPSA 203.4	1 viol.	✓ Clean	`O=P(O)(O)OC[C@H]1O[C@@](O)(COP(=O)(O)O)[C@@H](O…`
ZINC3869917 ZINC	1.000	340.1 Da LogP -2.99 TPSA 203.4	1 viol.	✓ Clean	`O=P(O)(O)OC[C@@H]1O[C@@](O)(COP(=O)(O)O)[C@@H](…`
ZINC4096694 ZINC	1.000	340.1 Da LogP -2.99 TPSA 203.4	1 viol.	✓ Clean	`O=P(O)(O)OC[C@H]1O[C@](O)(COP(=O)(O)O)[C@@H](O)…`
ZINC44076059 ZINC	1.000	428.5 Da LogP -0.24 TPSA 103.3	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCOCCOCCOCCOCCO`
ZINC4521259 ZINC	1.000	282.3 Da LogP -4.01 TPSA 145.4	1 viol.	✓ Clean	`OCC(CO)(CO)NCCCNC(CO)(CO)CO`
ZINC4523251 ZINC	1.000	340.1 Da LogP -3.14 TPSA 211.3	1 viol.	✓ Clean	`O=C(COP(=O)(O)O)[C@@H](O)[C@@H](O)[C@@H](O)COP(…`
ZINC4523255 ZINC	1.000	340.1 Da LogP -3.14 TPSA 211.3	1 viol.	✓ Clean	`O=C(COP(=O)(O)O)[C@@H](O)[C@@H](O)[C@H](O)COP(=…`
ZINC4523257 ZINC	1.000	340.1 Da LogP -3.14 TPSA 211.3	1 viol.	✓ Clean	`O=C(COP(=O)(O)O)[C@@H](O)[C@H](O)[C@@H](O)COP(=…`
ZINC4523259 ZINC	1.000	340.1 Da LogP -3.14 TPSA 211.3	1 viol.	✓ Clean	`O=C(COP(=O)(O)O)[C@@H](O)[C@H](O)[C@H](O)COP(=O…`
ZINC5210101 ZINC	1.000	252.3 Da LogP -0.31 TPSA 66.4	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCO`
ZINC5997860 ZINC	1.000	296.4 Da LogP -0.29 TPSA 75.6	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCOCCO`
ZINC8692201 ZINC	1.000	491.6 Da LogP 3.44 TPSA 109.5	✓ Ro5	✓ Clean	`COc1ccccc1CNC(=O)COC(=O)[C@H](Cc1c[nH]c2ccccc12…`
ZINC44284603 ZINC	0.893	275.7 Da LogP 2.96 TPSA 63.3	✓ Ro5	✓ Clean	`N[C@@H](Cc1ccc(-c2ccc(Cl)cc2)cc1)C(=O)O`
ZINC44284605 ZINC	0.893	275.7 Da LogP 2.96 TPSA 63.3	✓ Ro5	✓ Clean	`N[C@H](Cc1ccc(-c2ccc(Cl)cc2)cc1)C(=O)O`
ZINC8997494 ZINC	0.833	349.2 Da LogP 4.02 TPSA 62.2	✓ Ro5	✓ Clean	`O=C(Nc1nc2ccc(Br)cc2s1)c1ccccc1O`
ZINC408136 ZINC	0.814	332.2 Da LogP 3.28 TPSA 78.0	✓ Ro5	✓ Clean	`O=C(Nc1nc2ccccc2[nH]1)c1cc(Br)ccc1O`
ZINC8774478 ZINC	0.800	491.6 Da LogP 3.44 TPSA 109.5	✓ Ro5	✓ Clean	`COc1ccc(CNC(=O)COC(=O)[C@H](Cc2c[nH]c3ccccc23)N…`
ZINC1391030 ZINC	0.795	311.2 Da LogP 2.92 TPSA 51.1	✓ Ro5	✓ Clean	`CNC(=O)c1cc(C(=O)c2cccc(Cl)c2Cl)cn1C`
ZINC3870277 ZINC	0.793	310.1 Da LogP -2.50 TPSA 191.0	1 viol.	✓ Clean	`O=C(COP(=O)(O)O)[C@H](O)[C@H](O)COP(=O)(O)O`
ZINC3297221 ZINC	0.790	461.5 Da LogP 3.43 TPSA 100.3	✓ Ro5	✓ Clean	`O=C(COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)c1cccs…`
ZINC3240648 ZINC	0.785	477.5 Da LogP 3.76 TPSA 109.5	✓ Ro5	✓ Clean	`COc1ccccc1NC(=O)COC(=O)[C@H](Cc1c[nH]c2ccccc12)…`
ZINC113264413 ZINC	0.778	317.4 Da LogP 3.98 TPSA 63.3	✓ Ro5	✓ Clean	`N[C@@H](Cc1ccc(-c2ccc(-c3ccccc3)cc2)cc1)C(=O)O`
ZINC113264415 ZINC	0.778	317.4 Da LogP 3.98 TPSA 63.3	✓ Ro5	✓ Clean	`N[C@H](Cc1ccc(-c2ccc(-c3ccccc3)cc2)cc1)C(=O)O`
ZINC2244337 ZINC	0.778	241.3 Da LogP 2.31 TPSA 63.3	✓ Ro5	✓ Clean	`N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)O`
ZINC2244338 ZINC	0.778	241.3 Da LogP 2.31 TPSA 63.3	✓ Ro5	✓ Clean	`N[C@H](Cc1ccc(-c2ccccc2)cc1)C(=O)O`
ZINC100351924 ZINC	0.771	260.1 Da LogP -3.10 TPSA 156.9	1 viol.	✓ Clean	`O=P(O)(O)OC[C@@H]1O[C@](O)(CO)[C@@H](O)[C@H]1O`
ZINC12504372 ZINC	0.771	260.1 Da LogP -3.10 TPSA 156.9	1 viol.	✓ Clean	`O=P(O)(O)OC[C@@H]1O[C@](O)(CO)[C@@H](O)[C@@H]1O`
ZINC138814335 ZINC	0.771	260.1 Da LogP -3.10 TPSA 156.9	1 viol.	✓ Clean	`O=P(O)(O)OC[C@H]1O[C@](O)(CO)[C@H](O)[C@H]1O`
ZINC1532531 ZINC	0.771	260.1 Da LogP -3.10 TPSA 156.9	1 viol.	✓ Clean	`O=P(O)(O)OC[C@@H]1O[C@](O)(CO)[C@H](O)[C@H]1O`
ZINC1532847 ZINC	0.771	260.1 Da LogP -3.10 TPSA 156.9	1 viol.	✓ Clean	`O=P(O)(O)OC[C@@H]1O[C@](O)(CO)[C@H](O)[C@@H]1O`
ZINC3869912 ZINC	0.771	260.1 Da LogP -3.10 TPSA 156.9	1 viol.	✓ Clean	`O=P(O)(O)OC[C@]1(O)O[C@H](CO)[C@@H](O)[C@@H]1O`
ZINC56874962 ZINC	0.771	260.1 Da LogP -3.10 TPSA 156.9	1 viol.	✓ Clean	`O=P(O)(O)OC[C@H]1O[C@](O)(CO)[C@H](O)[C@@H]1O`

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.