Genome KpATCC43816

Protein target profile

sugar (and other) transporter family protein

Accession: VK055_4371

Gene: AIK82914.1 3D evidence: AlphaFold DB model + ColabFold model Metabolism Not in network UniProt A0A0H3GUI6

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Length 473

Pocket druggability (P2Rank) 0.935

Direct ligand evidence 0 86 total records

Functional annotation 0 EC 5 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

Core gene across strains Marked as conserved by both pan-genome tools: Roary and CoreCruncher. Second pocket predictor agrees P2Rank predicted binding-site probability 0.94. Structure available AlphaFold DB model + ColabFold model Ligand evidence via structure/bioactivity 0 structural and 36 bioactivity records.

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 (%): 30.476 Lower values reduce human off-target concern.
Human E-value: 5.18e-09
Gut microbiome similarity: 0.7% of screened genomes Lower prevalence suggests narrower overlap with the screened gut microbiome.

Essentiality

Essential (DEG): Y
DEG identity (%): 69.915 Higher values support similarity to known essential genes.
DEG E-value: 0.0 Smaller values mean stronger essential-gene similarity.

Structure confidence

ColabFold pLDDT: 85.32 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) 0.935

Structure A0A0H3GUI6

Pocket Pocket 1

Druggability (FPocket) 0.976

Structure A0A0H3GUI6

Pocket Pocket 28

ColabFold model

P2Rank 0.986 · Pocket 1

FPocket 0.803 · Pocket 27

Core conservation Conserved core gene

Roary core

CoreCruncher core

Gut microbiome 32 / 4744 genomes with a hit

Prevalence 0.7%

Cross-references

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

Sequence

UniProt A0A0H3GUI6

Chemistry

ChEMBL CHEMBL1146 ChEMBL CHEMBL376503 ChEMBL CHEMBL1435 ChEMBL CHEMBL507674 ChEMBL CLS ChEMBL CHEMBL161 ChEMBL REF ChEMBL CHEMBL2075007 ChEMBL 0L1 ChEMBL CHEMBL571 ChEMBL CHEMBL316157 ChEMBL 1FL ChEMBL 7BA ChEMBL AIC ChEMBL CFX ChEMBL CHEMBL1201195 ChEMBL CHEMBL1214 ChEMBL CHEMBL1443 ChEMBL CHEMBL1537 ChEMBL CHEMBL172513 ChEMBL CHEMBL1956820 ChEMBL CHEMBL222913 ChEMBL CHEMBL4077758 ChEMBL CHEMBL4085610 ChEMBL CHEMBL4095790 ChEMBL CHEMBL4103546 ChEMBL CHEMBL41194 ChEMBL CHEMBL575 ChEMBL CHEMBL819 ChEMBL CHEMBL891 ChEMBL CHEMBL893 ChEMBL CHEMBL897 ChEMBL PNN ChEMBL PNV ChEMBL TAZ ChEMBL WPP

Metabolic context

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

This protein is not associated with the imported metabolic network for this genome.

Browse the genome's metabolic network

Imported from KpATCC43816.sbml · 2026-07-09

Sequence

Primary amino-acid sequence viewer.

MSTLPVDNPGIASVPVSSVGDVARLINSGKEQAKYARMIVFLALGGVFLDAYDLTTLSYGIDDVVREFQLSPLLTGLVTSSIMVGTIVGNIIGGWLTDKYGRYSVFMADMFFFVISAIAAGLAPNVWVLIGARFLMGIGVGIDLPVAMSYLAEFSRFAGKGNKAARLAAWCPMWYAASTVCFLIIFGLYFLLPQEHLDWLWRASLLFGAVPALLIIAVRSRFMNESPLWAANQGDLTSAVRILRDSWGIHAHEVPAAKPAPAPKVSFRVLFEKPYRERTIVAGVMNICISFEYTAIAFFLPSILAQFLGAGVFETISASLGLNALFAFTGGLLGMHLAWKYPSRHVAIAGFALQFVALIVLALVGQPHATAGIVLAIAMLGLWLFAEGFGPGAQLMIYPALSYPTAIRATGVGFSRALSGIGSALALFILPLLQASLGTQMFWVVSLAAIIPIFFLLAVRHEPTREDIDALHE

Functional annotations

Enzyme classification and Gene Ontology terms linked to this protein.

5 GO

Subcellular localization

Localization: CytoplasmicMembrane

Gene Ontology (GO)

GO:0022857 Enables the transfer of a substance, usually a specific substance or a group of related substances, from one side of a membrane to the other.
GO:0016020 A lipid bilayer along with all the proteins and protein complexes embedded in it and attached to it.
GO:0055085 The process in which a solute is transported across a lipid bilayer, from one side of a membrane to the other.
GO:0005886 The membrane surrounding a cell that separates the cell from its external environment. It consists of a phospholipid bilayer and associated proteins.
GO:0046943 Enables the transfer of carboxylic acids from one side of a membrane to the other. Carboxylic acids are organic acids containing one or more carboxyl (COOH) groups or anions (COO-).

Sequence domains and features

Domain and signature matches imported from InterPro and related databases.

47 records

Show feature table

Start	End	DB	Term	Name
73	96	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
39	61	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
173	193	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
39	464	ProSiteProfiles	PS50850	Major facilitator superfamily (MFS) profile.
39	464	InterPro	IPR020846	Major facilitator superfamily domain
320	339	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
219	279	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
103	124	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
366	370	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
199	218	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
40	459	CDD	cd17316	MFS_SV2_like
153	172	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
346	365	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
371	393	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
439	458	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
441	459	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
27	473	Gene3D	G3DSA:1.20.1250.20	MFS general substrate transporter like domains
27	473	InterPro	IPR036259	MFS transporter superfamily
194	198	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
460	473	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
167	189	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
39	61	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
125	129	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
1	38	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
71	93	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
100	122	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
132	154	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
199	218	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
320	339	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
414	435	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
33	466	PANTHER	PTHR23508	CARBOXYLIC ACID TRANSPORTER PROTEIN HOMOLOG
301	319	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
283	305	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
346	365	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
340	345	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
130	152	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
280	300	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
412	434	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
62	72	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
63	457	Pfam	PF00083	Sugar (and other) transporter
63	457	InterPro	IPR005828	Major facilitator, sugar transporter-like
436	440	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
97	102	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
394	413	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
369	391	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
33	466	SUPERFAMILY	SSF103473	MFS general substrate transporter
33	466	InterPro	IPR036259	MFS transporter 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 · P2Rank

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

Pocket 1 P2Rank #1

0.935

Likely same site as FPocket 28 3.2 Å 25 shared residues 93% of smaller site

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Surrounding area

Pocket 2 P2Rank #2

0.671

Likely same site as FPocket 24 4.9 Å 12 shared residues 75% of smaller site

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Surrounding area

Pocket 3 P2Rank #3

0.187

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Surrounding area

Pocket 4 P2Rank #4

0.099

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Surrounding area

Pocket 5 P2Rank #5

0.068

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Surrounding area

Binding pockets · FPocket

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

Pocket 1 FPocket #28

0.976 Unusual size

Likely same site as P2Rank 1 3.2 Å 25 shared residues 93% of smaller site

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Surrounding area

Pocket 2 FPocket #24

0.247

Likely same site as P2Rank 2 4.9 Å 12 shared residues 75% of smaller site

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Surrounding area

Binding pockets · P2Rank

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

Pocket 1 P2Rank #1

0.986

Likely same site as FPocket 27 4.7 Å 25 shared residues 93% of smaller site

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Surrounding area

Pocket 2 P2Rank #2

0.287

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Surrounding area

Pocket 3 P2Rank #3

0.24

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Surrounding area

Pocket 4 P2Rank #4

0.239

Likely same site as FPocket 28 3.0 Å 14 shared residues 100% of smaller site

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Surrounding area

Pocket 5 P2Rank #5

0.126

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Surrounding area

Binding pockets · FPocket

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

Pocket 1 FPocket #27

0.803 Unusual size

Likely same site as P2Rank 1 4.7 Å 25 shared residues 93% of smaller site

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Surrounding area

Pocket 2 FPocket #18

0.253

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Surrounding area

Pocket 3 FPocket #28

0.214 Unusual size

Likely same site as P2Rank 4 3.0 Å 14 shared residues 100% of smaller site

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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_A0A0H3GUI6	AlphaFold DB	—	—	full sequence	—	Viewing
ColabFold VK055_4371	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.

86 records

Chemistry signal

Bioactivity evidence is available for this target.

Direct evidence 0 same-protein records

Transferred evidence 36 records from similar proteins

Structural ligands 0 0 loaded crystals

Measured bioactivity 36 direct and transferred ChEMBL records

Proposed compounds 50 similarity-based ZINC candidates

Best available ligand signal

CHEMBL1146 ChEMBL via homolog pchembl 7.52 (~30.2 nM) 462.5 Da · LogP -0.23 · TPSA 150.5 Open detail ChEMBL

CHEMBL376503 ChEMBL via homolog · pchembl 7.05 (~89.1 nM) Detail ChEMBL

CHEMBL1435 ChEMBL via homolog · pchembl 6.75 (~177.8 nM) Detail ChEMBL

CHEMBL507674 ChEMBL via homolog · pchembl 6.68 (~208.9 nM) Detail ChEMBL

CLS ChEMBL via homolog · pchembl 6.66 (~218.8 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.

No PDB ligands found through similar proteins.

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
CHEMBL1146 ChEMBL	Q4U2R8	7.52 ~30.2 nM	462.5 Da LogP -0.23 TPSA 150.5	✓ Ro5	✓ Clean	`Cn1nnnc1SCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H]…`
CHEMBL376503 ChEMBL	Q8VC69	7.05 ~89.1 nM	647.9 Da LogP 7.02 TPSA 87.7	2 viol.	✓ Clean	`O=C(O)c1ccccc1-c1c2cc(Br)c(=O)c(Br)c-2oc2c(Br)c…`
CHEMBL1435 ChEMBL	Q4U2R8	6.75 ~177.8 nM	454.5 Da LogP -0.64 TPSA 156.1	1 viol.	✓ Clean	`Cc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)Cn4cnn…`
CHEMBL507674 ChEMBL	Q4U2R8	6.68 ~208.9 nM	645.7 Da LogP -1.11 TPSA 220.3	2 viol.	✓ Clean	`CCN1CCN(C(=O)N[C@@H](C(=O)N[C@@H]2C(=O)N3C(C(=O…`
CLS ChEMBL	Q4U2R8	6.66 ~218.8 nM	396.4 Da LogP 0.59 TPSA 113.0	✓ Ro5	✓ Clean	`CC(=O)OCC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)Cc3cccs…`
CHEMBL161 ChEMBL	Q4U2R8	6.64 ~229.1 nM	554.6 Da LogP -1.20 TPSA 215.2	2 viol.	✓ Clean	`CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nc(…`
REF ChEMBL	Q4U2R8	6.57 ~269.2 nM	302.2 Da LogP 1.31 TPSA 141.3	✓ Ro5	Alert	`c1c2c-3c(c(c1O)O)OC(=O)c4c3c(c(c(c4)O)O)OC2=O`
CHEMBL2075007 ChEMBL	O35956	6.40 ~398.1 nM	267.4 Da LogP 1.60 TPSA 55.4	✓ Ro5	✓ Clean	`COC(=O)[C@@H](CSCc1ccccc1)NC(C)=O`
0L1 ChEMBL	Q8VC69	6.39 ~407.4 nM	146.1 Da LogP 0.72 TPSA 74.6	✓ Ro5	✓ Clean	`C(CCC(=O)O)CC(=O)O`
CHEMBL571 ChEMBL	O35956	6.30 ~501.2 nM	254.3 Da LogP 3.11 TPSA 54.4	✓ Ro5	✓ Clean	`CC(C(=O)O)c1cccc(C(=O)c2ccccc2)c1`
CHEMBL316157 ChEMBL	Q4U2R8	6.13 ~741.3 nM	415.5 Da LogP -0.32 TPSA 93.4	✓ Ro5	✓ Clean	`O=C(Cc1cccs1)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+…`
1FL ChEMBL	Q4U2R8	6.07 ~851.1 nM	250.2 Da LogP 3.04 TPSA 57.5	✓ Ro5	✓ Clean	`c1cc(c(cc1c2ccc(cc2F)F)C(=O)O)O`
7BA ChEMBL	Q4U2R8	—	316.4 Da LogP 3.60 TPSA 57.2	✓ Ro5	✓ Clean	`COc1ccc(cc1O)/C=C\c2cc(c(c(c2)OC)OC)OC`
AIC ChEMBL	O88909	—	349.4 Da LogP 0.32 TPSA 112.7	✓ Ro5	✓ Clean	`CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](…`
CFX ChEMBL	O88909	—	427.5 Da LogP 0.10 TPSA 148.3	✓ Ro5	✓ Clean	`CO[C@@]1([C@@H]2N(C1=O)C(=C(CS2)COC(=O)N)C(=O)O…`
CHEMBL1201195 ChEMBL	Q8VC69	—	471.5 Da LogP -0.73 TPSA 163.3	1 viol.	✓ Clean	`CO[C@@]1(NC(=O)CSCC#N)C(=O)N2C(C(=O)O)=C(CSc3nn…`
CHEMBL1214 ChEMBL	Q8VC69	—	378.4 Da LogP 0.49 TPSA 124.0	✓ Ro5	✓ Clean	`CC1(C)S[C@@H]2[C@H](NC(=O)C(C(=O)O)c3ccccc3)C(=…`
CHEMBL1443 ChEMBL	O88909	—	414.5 Da LogP 2.48 TPSA 95.9	✓ Ro5	✓ Clean	`CCOc1ccc2ccccc2c1C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(…`
CHEMBL1537 ChEMBL	O88909	—	461.5 Da LogP 0.09 TPSA 148.1	✓ Ro5	✓ Clean	`CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NC(=O)N3CCNC3=O…`
CHEMBL172513 ChEMBL	O76082	—	161.2 Da LogP -1.81 TPSA 60.4	✓ Ro5	✓ Clean	`C[N+](C)(C)CC(O)CC(=O)[O-]`
CHEMBL1956820 ChEMBL	Q4U2R8	—	957.5 Da LogP 9.55 TPSA 181.3	3 viol.	✓ Clean	`COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(P(=O)(O)Cc…`
CHEMBL222913 ChEMBL	O88909	—	523.6 Da LogP 0.98 TPSA 177.4	2 viol.	✓ Clean	`CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSC(=O)…`
CHEMBL4077758 ChEMBL	O76082	—	534.5 Da LogP -1.61 TPSA 180.1	2 viol.	✓ Clean	`C[N+](C)(C)CC(CC(=O)[O-])OC(=O)CCCCC(=O)Nc1ccn(…`
CHEMBL4085610 ChEMBL	O76082	—	590.6 Da LogP -0.05 TPSA 180.1	2 viol.	✓ Clean	`C[N+](C)(C)CC(CC(=O)[O-])OC(=O)CCCCCCCCC(=O)Nc1…`
CHEMBL4095790 ChEMBL	O76082	—	506.5 Da LogP -2.39 TPSA 180.1	2 viol.	✓ Clean	`C[N+](C)(C)CC(CC(=O)[O-])OC(=O)CCC(=O)Nc1ccn([C…`
CHEMBL4103546 ChEMBL	O76082	—	562.6 Da LogP -0.83 TPSA 180.1	2 viol.	✓ Clean	`C[N+](C)(C)CC(CC(=O)[O-])OC(=O)CCCCCCC(=O)Nc1cc…`
CHEMBL41194 ChEMBL	Q4U2R8	—	426.5 Da LogP 4.64 TPSA 89.3	✓ Ro5	✓ Clean	`CCCc1nc2c(n1Cc1ccc(-c3ccccc3-c3nnn[nH]3)cc1)C(=…`
CHEMBL575 ChEMBL	O88909	—	380.4 Da LogP 0.95 TPSA 105.2	✓ Ro5	✓ Clean	`COc1cccc(OC)c1C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(…`
CHEMBL819 ChEMBL	O88909	—	401.4 Da LogP 1.90 TPSA 112.7	✓ Ro5	✓ Clean	`Cc1onc(-c2ccccc2)c1C(=O)N[C@@H]1C(=O)N2[C@@H]1S…`
CHEMBL891 ChEMBL	O88909	—	435.9 Da LogP 2.55 TPSA 112.7	✓ Ro5	✓ Clean	`Cc1onc(-c2ccccc2Cl)c1C(=O)N[C@@H]1C(=O)N2[C@@H]…`
CHEMBL893 ChEMBL	Q8VC69	—	470.3 Da LogP 3.20 TPSA 112.7	✓ Ro5	✓ Clean	`Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)N[C@@H]1C(=O)N2[C…`
CHEMBL897 ChEMBL	Q4U2R8	—	285.4 Da LogP 2.20 TPSA 74.7	✓ Ro5	✓ Clean	`CCCN(CCC)S(=O)(=O)c1ccc(C(=O)O)cc1`
PNN ChEMBL	O88909	—	334.4 Da LogP 0.86 TPSA 86.7	✓ Ro5	✓ Clean	`CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)Cc3cccc…`
PNV ChEMBL	O88909	—	350.4 Da LogP 0.70 TPSA 95.9	✓ Ro5	✓ Clean	`CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)COc3ccc…`
TAZ ChEMBL	O88909	—	300.3 Da LogP -1.52 TPSA 122.5	✓ Ro5	✓ Clean	`C[C@@]1([C@@H](N2[C@H](S1(=O)=O)CC2=O)C(=O)O)Cn…`
WPP ChEMBL	O88909	—	517.6 Da LogP -0.24 TPSA 156.4	1 viol.	✓ Clean	`CCN1CCN(C(=O)C1=O)C(=O)N[C@H](c2ccccc2)C(=O)N[C…`

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
ZINC13452167 ZINC	1.000	316.4 Da LogP 3.60 TPSA 57.2	✓ Ro5	✓ Clean	`COc1ccc(/C=C\c2cc(OC)c(OC)c(OC)c2)cc1O`
ZINC1483277 ZINC	1.000	300.3 Da LogP -1.52 TPSA 122.5	✓ Ro5	✓ Clean	`C[C@]1(Cn2ccnn2)[C@@H](C(=O)O)N2C(=O)C[C@H]2S1(…`
ZINC1530585 ZINC	1.000	462.5 Da LogP -0.23 TPSA 150.5	✓ Ro5	✓ Clean	`Cn1nnnc1SCC1=C(C(=O)O)N2C(=O)[C@H](NC(=O)[C@H](…`
ZINC1530586 ZINC	1.000	462.5 Da LogP -0.23 TPSA 150.5	✓ Ro5	✓ Clean	`Cn1nnnc1SCC1=C(C(=O)O)N2C(=O)[C@H](NC(=O)[C@@H]…`
ZINC1530612 ZINC	1.000	470.3 Da LogP 3.20 TPSA 112.7	✓ Ro5	✓ Clean	`Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)N[C@H]1C(=O)N2[C@…`
ZINC1611146 ZINC	1.000	316.4 Da LogP 3.60 TPSA 57.2	✓ Ro5	✓ Clean	`COc1ccc(/C=C/c2cc(OC)c(OC)c(OC)c2)cc1O`
ZINC1857626299 ZINC	1.000	316.4 Da LogP 3.60 TPSA 57.2	✓ Ro5	✓ Clean	`COc1ccc(C=Cc2cc(OC)c(OC)c(OC)c2)cc1O`
ZINC1982 ZINC	1.000	285.4 Da LogP 2.20 TPSA 74.7	✓ Ro5	✓ Clean	`CCCN(CCC)S(=O)(=O)c1ccc(C(=O)O)cc1`
ZINC2015281 ZINC	1.000	470.3 Da LogP 3.20 TPSA 112.7	✓ Ro5	✓ Clean	`Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)N[C@@H]1C(=O)N2[C…`
ZINC20243 ZINC	1.000	250.2 Da LogP 3.04 TPSA 57.5	✓ Ro5	✓ Clean	`O=C(O)c1cc(-c2ccc(F)cc2F)ccc1O`
ZINC2272 ZINC	1.000	254.3 Da LogP 3.11 TPSA 54.4	✓ Ro5	✓ Clean	`C[C@@H](C(=O)O)c1cccc(C(=O)c2ccccc2)c1`
ZINC2539636 ZINC	1.000	267.4 Da LogP 1.60 TPSA 55.4	✓ Ro5	✓ Clean	`COC(=O)[C@H](CSCc1ccccc1)NC(C)=O`
ZINC3781867 ZINC	1.000	300.3 Da LogP -1.52 TPSA 122.5	✓ Ro5	✓ Clean	`C[C@@]1(Cn2ccnn2)[C@H](C(=O)O)N2C(=O)C[C@H]2S1(…`
ZINC3786304 ZINC	1.000	426.5 Da LogP 4.64 TPSA 89.3	✓ Ro5	✓ Clean	`CCCc1nc2c(n1Cc1ccc(-c3ccccc3-c3nnn[nH]3)cc1)C(=…`
ZINC3787060 ZINC	1.000	300.3 Da LogP -1.52 TPSA 122.5	✓ Ro5	✓ Clean	`C[C@]1(Cn2ccnn2)[C@H](C(=O)O)N2C(=O)C[C@H]2S1(=…`
ZINC3830394 ZINC	1.000	462.5 Da LogP -0.23 TPSA 150.5	✓ Ro5	✓ Clean	`Cn1nnnc1SCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H]…`
ZINC3830396 ZINC	1.000	462.5 Da LogP -0.23 TPSA 150.5	✓ Ro5	✓ Clean	`Cn1nnnc1SCC1=C(C(=O)O)N2C(=O)[C@H](NC(=O)[C@H](…`
ZINC3830405 ZINC	1.000	454.5 Da LogP -0.64 TPSA 156.1	1 viol.	✓ Clean	`Cc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)Cn4cnn…`
ZINC3830406 ZINC	1.000	454.5 Da LogP -0.64 TPSA 156.1	1 viol.	✓ Clean	`Cc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)Cn4cnn…`
ZINC3830407 ZINC	1.000	454.5 Da LogP -0.64 TPSA 156.1	1 viol.	✓ Clean	`Cc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@H](NC(=O)Cn4cnnn…`
ZINC3830408 ZINC	1.000	454.5 Da LogP -0.64 TPSA 156.1	1 viol.	✓ Clean	`Cc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@H](NC(=O)Cn4cnnn…`
ZINC3830507 ZINC	1.000	396.4 Da LogP 0.59 TPSA 113.0	✓ Ro5	✓ Clean	`CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)Cc3cccs…`
ZINC3830508 ZINC	1.000	396.4 Da LogP 0.59 TPSA 113.0	✓ Ro5	✓ Clean	`CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)Cc3cccs…`
ZINC3830509 ZINC	1.000	396.4 Da LogP 0.59 TPSA 113.0	✓ Ro5	✓ Clean	`CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@H](NC(=O)Cc3cccs3…`
ZINC3830510 ZINC	1.000	396.4 Da LogP 0.59 TPSA 113.0	✓ Ro5	✓ Clean	`CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@H](NC(=O)Cc3cccs3…`
ZINC3830690 ZINC	1.000	470.3 Da LogP 3.20 TPSA 112.7	✓ Ro5	✓ Clean	`Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)N[C@@H]1C(=O)N2[C…`
ZINC3830691 ZINC	1.000	470.3 Da LogP 3.20 TPSA 112.7	✓ Ro5	✓ Clean	`Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)N[C@H]1C(=O)N2[C@…`
ZINC3830692 ZINC	1.000	470.3 Da LogP 3.20 TPSA 112.7	✓ Ro5	✓ Clean	`Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)N[C@@H]1C(=O)N2[C…`
ZINC3831502 ZINC	1.000	300.3 Da LogP -1.52 TPSA 122.5	✓ Ro5	✓ Clean	`C[C@]1(Cn2ccnn2)[C@H](C(=O)O)N2C(=O)C[C@@H]2S1(…`
ZINC3831504 ZINC	1.000	300.3 Da LogP -1.52 TPSA 122.5	✓ Ro5	✓ Clean	`C[C@]1(Cn2ccnn2)[C@@H](C(=O)O)N2C(=O)C[C@@H]2S1…`
ZINC3872446 ZINC	1.000	302.2 Da LogP 1.31 TPSA 141.3	✓ Ro5	Alert	`O=c1oc2c(O)c(O)cc3c(=O)oc4c(O)c(O)cc1c4c23`
ZINC3977816 ZINC	1.000	462.5 Da LogP -0.23 TPSA 150.5	✓ Ro5	✓ Clean	`Cn1nnnc1SCC1=C(C(=O)O)N2C(=O)[C@H](NC(=O)[C@@H]…`
ZINC3978006 ZINC	1.000	470.3 Da LogP 3.20 TPSA 112.7	✓ Ro5	✓ Clean	`Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)N[C@@H]1C(=O)N2[C…`
ZINC5560 ZINC	1.000	254.3 Da LogP 3.11 TPSA 54.4	✓ Ro5	✓ Clean	`C[C@H](C(=O)O)c1cccc(C(=O)c2ccccc2)c1`
ZINC897245 ZINC	1.000	300.3 Da LogP -1.52 TPSA 122.5	✓ Ro5	✓ Clean	`C[C@@]1(Cn2ccnn2)[C@@H](C(=O)O)N2C(=O)C[C@@H]2S…`
ZINC1529497 ZINC	0.917	230.3 Da LogP 3.06 TPSA 74.6	✓ Ro5	✓ Clean	`O=C(O)CCCCCCCCCCC(=O)O`
ZINC1531045 ZINC	0.917	202.2 Da LogP 2.28 TPSA 74.6	✓ Ro5	✓ Clean	`O=C(O)CCCCCCCCC(=O)O`
ZINC1532344 ZINC	0.917	453.9 Da LogP 2.69 TPSA 112.7	✓ Ro5	✓ Clean	`Cc1onc(-c2c(F)cccc2Cl)c1C(=O)N[C@H]1C(=O)N2[C@@…`
ZINC1593115 ZINC	0.917	216.3 Da LogP 2.67 TPSA 74.6	✓ Ro5	✓ Clean	`O=C(O)CCCCCCCCCC(=O)O`
ZINC1700020 ZINC	0.917	244.3 Da LogP 3.45 TPSA 74.6	✓ Ro5	✓ Clean	`O=C(O)CCCCCCCCCCCC(=O)O`
ZINC3830843 ZINC	0.917	453.9 Da LogP 2.69 TPSA 112.7	✓ Ro5	✓ Clean	`Cc1onc(-c2c(F)cccc2Cl)c1C(=O)N[C@@H]1C(=O)N2[C@…`
ZINC3830844 ZINC	0.917	453.9 Da LogP 2.69 TPSA 112.7	✓ Ro5	✓ Clean	`Cc1onc(-c2c(F)cccc2Cl)c1C(=O)N[C@H]1C(=O)N2[C@H…`
ZINC3830845 ZINC	0.917	453.9 Da LogP 2.69 TPSA 112.7	✓ Ro5	✓ Clean	`Cc1onc(-c2c(F)cccc2Cl)c1C(=O)N[C@@H]1C(=O)N2[C@…`
ZINC3860440 ZINC	0.917	258.4 Da LogP 3.84 TPSA 74.6	✓ Ro5	✓ Clean	`O=C(O)CCCCCCCCCCCCC(=O)O`
ZINC3861298 ZINC	0.917	286.4 Da LogP 4.62 TPSA 74.6	✓ Ro5	✓ Clean	`O=C(O)CCCCCCCCCCCCCCC(=O)O`
ZINC4102187 ZINC	0.917	453.9 Da LogP 2.69 TPSA 112.7	✓ Ro5	✓ Clean	`Cc1onc(-c2c(F)cccc2Cl)c1C(=O)N[C@@H]1C(=O)N2[C@…`
ZINC5113062 ZINC	0.917	272.4 Da LogP 4.23 TPSA 74.6	✓ Ro5	✓ Clean	`O=C(O)CCCCCCCCCCCCCC(=O)O`
ZINC9230633 ZINC	0.917	453.9 Da LogP 2.69 TPSA 112.7	✓ Ro5	✓ Clean	`Cc1onc(-c2c(F)cccc2Cl)c1C(=O)N[C@@H]1C(=O)N2[C@…`
ZINC3202703 ZINC	0.879	416.5 Da LogP 1.02 TPSA 90.6	✓ Ro5	✓ Clean	`O=C(Cc1cccs1)N[C@@H]1C(=O)N2C(C(=O)O)=C(C[n+]3c…`
ZINC10494673 ZINC	0.853	456.5 Da LogP -1.24 TPSA 176.3	1 viol.	✓ Clean	`O=C(Cn1cnnn1)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nnc…`

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.