KpKP13 Protein target profile

putative MFS general substrate transporter

Accession: KP13_02711

Gene: AHE42721.1 3D evidence: AlphaFold DB model + ColabFold model UniProt A0A0H3GT04

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Length 418

Pocket druggability (P2Rank · AlphaFold DB model) 0.959

Direct ligand evidence 0 60 total records

Functional annotation 0 EC 3 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

Independent pocket support: P2Rank + FPocket Both predictors report a high-scoring binding site (P2Rank 0.96, FPocket 0.98). Use the 3D pocket comparison to verify whether they identify the same site. Strong predicted binding pocket FPocket selected-pocket score 0.98. This is a computational pocket signal, not binding validation. Second pocket predictor agrees P2Rank predicted binding-site probability 0.96. Structure available AlphaFold DB model + ColabFold model Review the complete evidence below

Risks to review

Evidence gaps

No metabolic context No SBML/network-derived reaction evidence is loaded for 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 (%): 23.828 Lower values reduce human off-target concern.
Human E-value: 4.48e-06
Gut microbiome similarity: 0.6% of screened genomes Lower prevalence suggests narrower overlap with the screened gut microbiome.

Essentiality

Essential (DEG): N
DEG identity (%): 0.0 Higher values support similarity to known essential genes.

Structure confidence

ColabFold pLDDT: 84.02 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) 0.959

Structure A0A0H3GT04

Pocket Pocket 1

Druggability (FPocket) 0.985

Structure A0A0H3GT04

Pocket Pocket 22

ColabFold model

P2Rank 0.943 · Pocket 1

FPocket 0.984 · Pocket 17

Core conservation Accessory gene

Roary accessory

CoreCruncher accessory

Gut microbiome 28 / 4744 genomes with a hit

Prevalence 0.6%

Cross-references

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

Sequence

UniProt A0A0H3GT04

Chemistry

ChEMBL CHEMBL236247 ChEMBL CHEMBL238371 ChEMBL CHEMBL1200712 ChEMBL CHEMBL3218305 ChEMBL CHEMBL3218306 ChEMBL Y0X ChEMBL CHEMBL3218302 ChEMBL CHEMBL3218303 ChEMBL DWT

Sequence

Primary amino-acid sequence viewer.

MTTLETNAAPAEASGEGVRTPEKAVRWAIPLSLLACVLLAFFDKISIAALFSDSHFQQAMGIDFDTTRLGILMSAFLLSYGFSSVLLSGLGDRIAPLRLLTGMMVVWCILMVIMGFTHNYALMVTLRILLGIAEGPLFPLAFAVVRHTFPQRLQARATMLWLLGTPVGAALGFPLSIWLLNTFGWQSTFFVMAMLTIPVLIFVRIGLRGVQLEARASSDKTSQEARRSARRELFVSPHFWMICIFNIAFLAYLWGINGWLPGYLIKGKGIHLEHAGWLSSMPFIAMLLGEIIGAWLSDRVDRRAAACFISLAGAGIGLAAVMHFTTPLPVIAAMSFSTFMWGTGAPNIFALLAKATHPRVSATAGGIFNGLGNFAGALSPAVMGALIAFTHSMDSGLIFLAVMAAVGCALLLPLLRRY

Functional annotations

Enzyme classification and Gene Ontology terms linked to this protein.

3 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:0055085 The process in which a solute is transported across a lipid bilayer, 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.

Sequence domains and features

Domain and signature matches imported from InterPro and related databases.

49 records

Show feature table

Start	End	DB	Term	Name
122	145	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
325	329	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
71	90	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
298	303	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
256	274	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
354	364	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
395	415	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
208	232	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
69	91	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
117	121	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
365	387	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
97	116	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
275	297	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
21	214	Gene3D	G3DSA:1.20.1250.20	MFS general substrate transporter like domains
21	214	InterPro	IPR036259	MFS transporter superfamily
330	352	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
29	418	ProSiteProfiles	PS50850	Major facilitator superfamily (MFS) profile.
29	418	InterPro	IPR020846	Major facilitator superfamily domain
146	156	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
330	353	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
157	179	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
233	255	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
365	389	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
397	415	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
27	51	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
158	180	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
180	184	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
185	207	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
1	26	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
190	212	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
34	380	Pfam	PF07690	Major Facilitator Superfamily
34	380	InterPro	IPR011701	Major facilitator superfamily
304	326	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
19	417	SUPERFAMILY	SSF103473	MFS general substrate transporter
19	417	InterPro	IPR036259	MFS transporter superfamily
233	255	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
52	70	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
225	418	Gene3D	G3DSA:1.20.1250.20	MFS general substrate transporter like domains
225	418	InterPro	IPR036259	MFS transporter superfamily
304	324	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
91	96	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
27	49	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
27	409	PANTHER	PTHR11662	SOLUTE CARRIER FAMILY 17
123	145	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
390	394	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
26	414	CDD	cd17319	MFS_ExuT_GudP_like
416	418	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
96	118	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
275	297	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.

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

0.959

Likely same site as FPocket 22 3.9 Å 22 shared residues 81% of smaller site

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Surrounding area

Pocket 2 P2Rank #2

0.102

Likely same site as FPocket 25 1.6 Å 9 shared residues 100% of smaller site

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Surrounding area

Pocket 3 P2Rank #3

0.083

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Surrounding area

Pocket 4 P2Rank #4

0.036

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Surrounding area

Pocket 5 P2Rank #5

0.005

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Surrounding area

Binding pockets · FPocket

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

Pocket 1 FPocket #22

0.985 Unusual size

Likely same site as P2Rank 1 3.9 Å 22 shared residues 81% of smaller site

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Surrounding area

Pocket 2 FPocket #25

0.289

Likely same site as P2Rank 2 1.6 Å 9 shared residues 100% of smaller site

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Surrounding area

Pocket 3 FPocket #16

0.255

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Surrounding area

Binding pockets · P2Rank

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

Pocket 1 P2Rank #1

0.943

Likely same site as FPocket 17 3.7 Å 23 shared residues 82% of smaller site

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Surrounding area

Pocket 2 P2Rank #2

0.07

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Surrounding area

Pocket 3 P2Rank #3

0.067

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Surrounding area

Pocket 4 P2Rank #4

0.042

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Surrounding area

Pocket 5 P2Rank #5

0.003

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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_A0A0H3GT04	AlphaFold DB	—	—	full sequence	—	Viewing
ColabFold KP13_02711	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.

60 records

Chemistry signal

Structural and bioactivity evidence are both available for this target.

Direct evidence 0 same-protein records

Transferred evidence 10 records from similar proteins

Structural ligands 1 0 loaded crystals

Measured bioactivity 9 direct and transferred ChEMBL records

Proposed compounds 50 similarity-based ZINC candidates

Best available ligand signal

J0M PDB via homolog 196.2 Da · LogP -3.49 · TPSA 138.5 Open detail RCSB PDB

CHEMBL236247 ChEMBL via homolog · pchembl 8.70 (~2.0 nM) Detail ChEMBL

CHEMBL238371 ChEMBL via homolog · pchembl 8.30 (~5.0 nM) Detail ChEMBL

CHEMBL1200712 ChEMBL via homolog · pchembl 7.40 (~39.8 nM) Detail ChEMBL

CHEMBL3218305 ChEMBL via homolog · pchembl 7.10 (~79.4 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
J0M RCSB PDB	6E9O	J7QAK3	196.2 Da LogP -3.49 TPSA 138.5	1 viol.	✓ Clean	`C([C@H]([C@@H]([C@@H]([C@H](C(=O)O)O)O)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
CHEMBL236247 ChEMBL	O43826	8.70 ~2.0 nM	604.1 Da LogP 4.05 TPSA 144.0	1 viol.	✓ Clean	`O=C(/C=C(/c1ccccc1)n1cnc2ncccc21)O[C@@H]1C[C@](…`
CHEMBL238371 ChEMBL	O43826	8.30 ~5.0 nM	548.5 Da LogP 2.31 TPSA 223.8	2 viol.	Alert	`O=C(O)CC(O)CCC(=O)c1cccc(O)c1C(=O)c1c(C(=O)O)c(…`
CHEMBL1200712 ChEMBL	Q7TSF2	7.40 ~39.8 nM	960.8 Da LogP -6.68 TPSA 370.7	2 viol.	Alert	`Cc1cc(-c2ccc(/N=N/c3ccc4c(S(=O)(=O)[O-])cc(S(=O…`
CHEMBL3218305 ChEMBL	O43826	7.10 ~79.4 nM	644.7 Da LogP 4.59 TPSA 198.9	3 viol.	Alert	`CCCC(C)/C=C(C)/C=C/C(=O)CC1=C(c2cc(O)c(O)cc2C2=…`
CHEMBL3218306 ChEMBL	O43826	6.89 ~128.8 nM	660.7 Da LogP 4.29 TPSA 219.1	3 viol.	Alert	`CCCC(C)/C=C(C)/C=C/C(=O)CC1=C(c2cc(O)c(O)cc2C2=…`
Y0X ChEMBL	Q7TSF2	6.72 ~190.5 nM	904.9 Da LogP 6.07 TPSA 377.9	4 viol.	Alert	`COc1c(ccc(c1)c2cc(c(cc2)/N=N/c3c(c4c(c(cc(c4cc3…`
CHEMBL3218302 ChEMBL	O43826	6.68 ~208.9 nM	502.9 Da LogP 3.13 TPSA 133.5	1 viol.	✓ Clean	`O=C(/C=C/c1ccc(O)cc1)O[C@@H]1C[C@](OC[C@@H]2C[C…`
CHEMBL3218303 ChEMBL	O43826	6.48 ~331.1 nM	552.6 Da LogP 5.41 TPSA 148.8	2 viol.	✓ Clean	`COc1cc(OC(=O)c2c(C)cc(O)c(C)c2O)c(C)c(C)c1C(=O)…`
DWT ChEMBL	O43826	6.29 ~512.9 nM	503.5 Da LogP 5.75 TPSA 97.6	2 viol.	✓ Clean	`Cc1ccc(cc1Nc2c3cn(nc3nc(n2)c4cccnc4)C)C(=O)Nc5c…`

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
ZINC11592819 ZINC	0.950	226.2 Da LogP -4.13 TPSA 158.7	1 viol.	✓ Clean	`O=C(O)[C@H](O)[C@H](O)[C@H](O)[C@H](O)[C@H](O)CO`
ZINC11592820 ZINC	0.950	226.2 Da LogP -4.13 TPSA 158.7	1 viol.	✓ Clean	`O=C(O)[C@H](O)[C@H](O)[C@H](O)[C@H](O)[C@@H](O)…`
ZINC11592821 ZINC	0.950	226.2 Da LogP -4.13 TPSA 158.7	1 viol.	✓ Clean	`O=C(O)[C@H](O)[C@H](O)[C@H](O)[C@@H](O)[C@@H](O…`
ZINC1531006 ZINC	0.950	226.2 Da LogP -4.13 TPSA 158.7	1 viol.	✓ Clean	`O=C(O)[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O…`
ZINC1531007 ZINC	0.950	226.2 Da LogP -4.13 TPSA 158.7	1 viol.	✓ Clean	`O=C(O)[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)…`
ZINC33991088 ZINC	0.950	226.2 Da LogP -4.13 TPSA 158.7	1 viol.	✓ Clean	`O=C(O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]…`
ZINC34049524 ZINC	0.950	226.2 Da LogP -4.13 TPSA 158.7	1 viol.	✓ Clean	`O=C(O)[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@@H](O…`
ZINC34370883 ZINC	0.950	226.2 Da LogP -4.13 TPSA 158.7	1 viol.	✓ Clean	`O=C(O)[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H](…`
ZINC4403706 ZINC	0.950	256.2 Da LogP -4.77 TPSA 178.9	1 viol.	✓ Clean	`O=C(O)[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)[C@@H…`
ZINC4403707 ZINC	0.950	256.2 Da LogP -4.77 TPSA 178.9	1 viol.	✓ Clean	`O=C(O)[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)[C@@H…`
ZINC4403708 ZINC	0.950	256.2 Da LogP -4.77 TPSA 178.9	1 viol.	✓ Clean	`O=C(O)[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)[C@H]…`
ZINC4403709 ZINC	0.950	256.2 Da LogP -4.77 TPSA 178.9	1 viol.	✓ Clean	`O=C(O)[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)[C@H]…`
ZINC4521295 ZINC	0.950	226.2 Da LogP -4.13 TPSA 158.7	1 viol.	✓ Clean	`O=C(O)[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)[C@@H…`
ZINC4521296 ZINC	0.950	226.2 Da LogP -4.13 TPSA 158.7	1 viol.	✓ Clean	`O=C(O)[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)[C@H]…`
ZINC4521297 ZINC	0.950	226.2 Da LogP -4.13 TPSA 158.7	1 viol.	✓ Clean	`O=C(O)[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H]…`
ZINC4521298 ZINC	0.950	226.2 Da LogP -4.13 TPSA 158.7	1 viol.	✓ Clean	`O=C(O)[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)[C@H](…`
ZINC5830322 ZINC	0.950	226.2 Da LogP -4.13 TPSA 158.7	1 viol.	✓ Clean	`O=C(O)[C@H](O)[C@H](O)[C@H](O)[C@@H](O)[C@H](O)…`
ZINC13086462 ZINC	0.635	423.4 Da LogP 3.04 TPSA 179.7	✓ Ro5	Alert	`Nc1c(S(=O)(=O)O)cc(S(=O)(=O)O)c2ccc(/N=N\c3cccc…`
ZINC3954008 ZINC	0.635	423.4 Da LogP 3.04 TPSA 179.7	✓ Ro5	Alert	`Nc1c(S(=O)(=O)O)cc(S(=O)(=O)O)c2ccc(/N=N/c3cccc…`
ZINC12359024 ZINC	0.632	210.1 Da LogP -3.40 TPSA 155.5	1 viol.	✓ Clean	`O=C(O)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C(=O)O`
ZINC13533920 ZINC	0.632	210.1 Da LogP -3.40 TPSA 155.5	1 viol.	✓ Clean	`O=C(O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)C(=O)O`
ZINC1532740 ZINC	0.632	210.1 Da LogP -3.40 TPSA 155.5	1 viol.	✓ Clean	`O=C(O)[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)C(=O)O`
ZINC1549593 ZINC	0.632	210.1 Da LogP -3.40 TPSA 155.5	1 viol.	✓ Clean	`O=C(O)[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)C(=O)O`
ZINC2013424 ZINC	0.632	210.1 Da LogP -3.40 TPSA 155.5	1 viol.	✓ Clean	`O=C(O)[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)O`
ZINC3581021 ZINC	0.632	210.1 Da LogP -3.40 TPSA 155.5	1 viol.	✓ Clean	`O=C(O)[C@H](O)[C@@H](O)[C@@H](O)[C@@H](O)C(=O)O`
ZINC3860635 ZINC	0.632	210.1 Da LogP -3.40 TPSA 155.5	1 viol.	✓ Clean	`O=C(O)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)C(=O)O`
ZINC5783661 ZINC	0.632	210.1 Da LogP -3.40 TPSA 155.5	1 viol.	✓ Clean	`O=C(O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(=O)O`
ZINC6072527 ZINC	0.632	210.1 Da LogP -3.40 TPSA 155.5	1 viol.	✓ Clean	`O=C(O)[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)C(=O)O`
ZINC100036265 ZINC	0.625	210.2 Da LogP -4.02 TPSA 138.5	1 viol.	✓ Clean	`O=C(CO)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO`
ZINC100071552 ZINC	0.625	210.2 Da LogP -4.02 TPSA 138.5	1 viol.	✓ Clean	`O=C(CO)[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)CO`
ZINC113074329 ZINC	0.625	210.2 Da LogP -4.02 TPSA 138.5	1 viol.	✓ Clean	`O=C(CO)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO`
ZINC13522679 ZINC	0.625	210.2 Da LogP -4.02 TPSA 138.5	1 viol.	✓ Clean	`O=C(CO)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO`
ZINC4353160 ZINC	0.625	210.2 Da LogP -4.02 TPSA 138.5	1 viol.	✓ Clean	`O=C(CO)[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO`
ZINC8579422 ZINC	0.625	210.2 Da LogP -4.02 TPSA 138.5	1 viol.	✓ Clean	`O=C(CO)[C@@H](O)[C@H](O)[C@H](O)[C@H](O)CO`
ZINC1687273 ZINC	0.600	374.4 Da LogP 3.56 TPSA 102.3	✓ Ro5	✓ Clean	`COc1cc(C)c(C(=O)Oc2cc(C)c(C(=O)O)c(O)c2C)c(OC)c…`
ZINC4726346 ZINC	0.600	225.2 Da LogP -4.73 TPSA 164.5	1 viol.	✓ Clean	`NC(=O)[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)[C@@H…`
ZINC4726347 ZINC	0.600	225.2 Da LogP -4.73 TPSA 164.5	1 viol.	✓ Clean	`NC(=O)[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)[C@H]…`
ZINC4726348 ZINC	0.600	225.2 Da LogP -4.73 TPSA 164.5	1 viol.	✓ Clean	`NC(=O)[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H]…`
ZINC4726349 ZINC	0.600	225.2 Da LogP -4.73 TPSA 164.5	1 viol.	✓ Clean	`NC(=O)[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)[C@H](…`
ZINC1655202 ZINC	0.583	360.4 Da LogP 3.26 TPSA 113.3	✓ Ro5	✓ Clean	`COc1cc(C)c(C(=O)Oc2cc(C)c(C(=O)O)c(O)c2C)c(O)c1C`
ZINC31166761 ZINC	0.583	402.4 Da LogP 4.18 TPSA 102.3	✓ Ro5	✓ Clean	`COc1c(C)c(O)c(C)c(C)c1C(=O)Oc1c(C)c(C)c(C(=O)O)…`
ZINC5372848 ZINC	0.577	211.2 Da LogP -4.07 TPSA 150.5	1 viol.	✓ Clean	`O=C(NO)[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)CO`
ZINC5372851 ZINC	0.577	211.2 Da LogP -4.07 TPSA 150.5	1 viol.	✓ Clean	`O=C(NO)[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO`
ZINC5372852 ZINC	0.577	211.2 Da LogP -4.07 TPSA 150.5	1 viol.	✓ Clean	`O=C(NO)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO`
ZINC5372854 ZINC	0.577	211.2 Da LogP -4.07 TPSA 150.5	1 viol.	✓ Clean	`O=C(NO)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO`
ZINC13514678 ZINC	0.563	338.3 Da LogP -0.35 TPSA 144.5	✓ Ro5	✓ Clean	`O=C(/C=C\c1ccc(O)cc1)O[C@@H]1C[C@](O)(C(=O)O)C[…`
ZINC34042772 ZINC	0.563	338.3 Da LogP -0.35 TPSA 144.5	✓ Ro5	✓ Clean	`O=C(/C=C/c1ccc(O)cc1)O[C@@H]1C[C@@](O)(C(=O)O)C…`
ZINC3804525 ZINC	0.563	338.3 Da LogP -0.35 TPSA 144.5	✓ Ro5	✓ Clean	`O=C(/C=C/c1ccc(O)cc1)O[C@@H]1C[C@](O)(C(=O)O)C[…`
ZINC104177173 ZINC	0.557	483.4 Da LogP 3.37 TPSA 206.1	✓ Ro5	Alert	`COc1cc([N+](=O)[O-])ccc1/N=N\c1cc(S(=O)(=O)O)c2…`
ZINC4416412 ZINC	0.557	483.4 Da LogP 3.37 TPSA 206.1	✓ Ro5	Alert	`COc1cc([N+](=O)[O-])ccc1/N=N/c1cc(S(=O)(=O)O)c2…`

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.