Protein target profile

KP13_00978

Menaquinone-specific isochorismate synthase

Genome: KpKP13 Gene: menF AHE43492.1 3D evidence: AlphaFold DB model + ColabFold model UniProt A0A0H3GT11

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Length 429

Pocket druggability 0.887

Direct ligand evidence 0 70 total records

Functional annotation 1 EC 4 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: FPocket + P2Rank Both predictors report a high-scoring binding site (FPocket 0.89, P2Rank 0.89). Use the 3D pocket comparison to verify whether they identify the same site. No similar human protein detected The current BLAST sequence screen did not find a significant human match, lowering apparent off-target risk. Strong predicted binding pocket FPocket selected-pocket score 0.89. This is a computational pocket signal, not binding validation. Second pocket predictor agrees P2Rank predicted binding-site probability 0.89. 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: No hit
Gut microbiome similarity: 1.3% 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.

Localization

Localization: Cytoplasmic

Structure confidence

ColabFold pLDDT: 95.92 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 0.887

Structure A0A0H3GT11

Pocket Pocket 1

P2Rank 0.888

Structure A0A0H3GT11

Pocket Pocket 1

ColabFold model

FPocket 0.37 · Pocket 1

P2Rank 0.897 · Pocket 1

Core conservation Accessory gene

Roary accessory

CoreCruncher accessory

Gut microbiome 63 / 4744 genomes with a hit

Prevalence 1.3%

Cross-references

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

Sequence

UniProt A0A0H3GT11

Chemistry

ChEMBL CHEMBL3343825 ChEMBL CHEMBL1088356 ChEMBL CHEMBL1088493 ChEMBL CHEMBL1094067 ChEMBL CHEMBL1094068 ChEMBL CHEMBL1094069 ChEMBL CHEMBL1094070 ChEMBL CHEMBL1094071 ChEMBL CHEMBL1094072 ChEMBL CHEMBL1094717 ChEMBL CHEMBL1095961 ChEMBL CHEMBL216545 ChEMBL CHEMBL216601 ChEMBL CHEMBL385837

Sequence

Primary amino-acid sequence viewer.

MLSVSTALARLQDGLGESFPDSPGTRIIDVAFLLNDAFDPLLWCGQQAQWPQFYWQQRNGDEELATLGAVKTFTSLDAANRFLRQAGRQDLRICGLNAFEPQQGSLALPRLEWRRCGGRAVLRLVLHSDISLREDAATARAFLASLTTTQATPGAIPPLLSERHSSDYPQWQAMIARATKAISAGEMDKVVLARATDLQFAAPLDAVSIMAASRRSNLNCFHFLMAFNARQAFFGSTPERLWRRRGALLRTEALAGTVANHQEDAKAQQLADWLMKDDKNQRENMLVVEDICQRLQSEASTLDVLPPQVVRLRKVQHLRRCIWTELAAPDDSRCLLQLQPTAAVAGLPRRAALAFIQRHEPFSREWYAGSAGYLSLAQSEFCVALRSAKVDHDTLRLYAGAGIVSGSDAQQEWQEIDNKAAGLRSLLCP

Functional annotations

Enzyme classification and Gene Ontology terms linked to this protein.

1 EC 4 GO

Enzyme Commission (EC)

5.4.4.2

Gene Ontology (GO)

GO:0009234 The chemical reactions and pathways resulting in the formation of any of the menaquinones. Structurally, menaquinones consist of a methylated naphthoquinone ring structure and side chains composed of a variable number of unsaturated isoprenoid residues. Menaquinones that have vitamin K activity and are known as vitamin K2.
GO:0009058 A cellular process consisting of the biochemical pathways by which a living organism synthesizes chemical substances. This typically represents the energy-requiring part of metabolism in which simpler substances are transformed into more complex ones.
GO:0008909 Catalysis of the reaction: chorismate = isochorismate.
GO:0000287 Binding to a magnesium (Mg) ion.

Sequence domains and features

Domain and signature matches imported from InterPro and related databases.

13 records

Show feature table

Start	End	DB	Term	Name
3	429	Hamap	MF_01935	Isochorismate synthase MenF [menF].
3	429	InterPro	IPR034681	Isochorismate synthase MenF
92	426	NCBIfam	TIGR00543	isochorismate synthase
92	426	InterPro	IPR004561	Isochorismate synthase
9	427	PANTHER	PTHR47253	-
9	427	InterPro	IPR044250	Isochorismate synthase MenF-like
1	428	Gene3D	G3DSA:3.60.120.10	Anthranilate synthase
1	428	InterPro	IPR005801	ADC synthase
24	427	SUPERFAMILY	SSF56322	ADC synthase
24	427	InterPro	IPR005801	ADC synthase
1	429	FunFam	G3DSA:3.60.120.10:FF:000002	Isochorismate synthase MenF
169	419	Pfam	PF00425	chorismate binding enzyme
169	419	InterPro	IPR015890	Chorismate-utilising enzyme, C-terminal

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 #1

0.887

Likely same site as P2Rank 1 0.9 Å 23 shared residues 96% of smaller site

Unusual size

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Surrounding area

Site 2 FPocket #19

0.264

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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

0.888

Likely same site as FPocket 1 0.9 Å 23 shared residues 96% of smaller site

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Surrounding area

Site 2 P2Rank #2

0.105

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Surrounding area

Site 3 P2Rank #3

0.1

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Surrounding area

Site 4 P2Rank #4

0.046

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Surrounding area

Site 5 P2Rank #5

0.046

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Surrounding area

Residue sets

UniProt: Active site:189-189 Proton acceptor

UniProt: Active site:239-239 Proton donor

UniProt: Binding site:283-283

UniProt: Binding site:415-415

Binding pockets · P2Rank

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

Site 1 P2Rank #1

0.897

Likely same site as FPocket 1 1.3 Å 25 shared residues 93% of smaller site

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Surrounding area

Site 2 P2Rank #2

0.096

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Surrounding area

Site 3 P2Rank #3

0.088

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Surrounding area

Site 4 P2Rank #4

0.023

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Surrounding area

Site 5 P2Rank #5

0.002

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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_A0A0H3GT11	AlphaFold DB	—	—	full sequence	—	Viewing
ColabFold KP13_00978	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.

70 records

Chemistry signal

Structural and bioactivity evidence are both available for this target.

Direct evidence 0 same-protein records

Transferred evidence 20 records from similar proteins

Structural ligands 6 0 loaded crystals

Measured bioactivity 14 direct and transferred ChEMBL records

Proposed compounds 50 similarity-based ZINC candidates

Best available ligand signal

15P PDB via homolog 1529.8 Da · LogP 0.17 · TPSA 334.1 Open detail RCSB PDB

ISC PDB via homolog Detail RCSB PDB

ISJ PDB via homolog Detail RCSB PDB

PYR PDB via homolog Detail RCSB PDB

SAL 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
15P RCSB PDB	3OS6	A0A6H3A7J7	1529.8 Da LogP 0.17 TPSA 334.1	2 viol.	✓ Clean	`COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO…`
ISC RCSB PDB	5JXZ	P0AEJ3	226.2 Da LogP -0.09 TPSA 104.1	✓ Ro5	✓ Clean	`C=C(C(=O)O)O[C@H]1C=CC=C([C@@H]1O)C(=O)O`
ISJ RCSB PDB	5JXZ	P0AEJ3	226.2 Da LogP -0.09 TPSA 104.1	✓ Ro5	✓ Clean	`C=C(C(=O)O)O[C@@H]1C=C(C=C[C@H]1O)C(=O)O`
PYR RCSB PDB	2FN1	Q9X9I8	88.1 Da LogP -0.34 TPSA 54.4	✓ Ro5	✓ Clean	`CC(=O)C(=O)O`
SAL RCSB PDB	2FN1	Q9X9I8	138.1 Da LogP 1.09 TPSA 57.5	✓ Ro5	✓ Clean	`c1ccc(c(c1)C(=O)O)O`
TAR RCSB PDB	2EUA	P38051	150.1 Da LogP -2.12 TPSA 115.1	✓ Ro5	✓ Clean	`[C@H]([C@@H](C(=O)O)O)(C(=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
CHEMBL3343825 ChEMBL	Q9X9I8	6.10 ~794.3 nM	316.2 Da LogP 1.82 TPSA 152.0	✓ Ro5	Alert	`COC(=O)Oc1c([N+](=O)[O-])cc2oc(=O)sc2c1[N+](=O)…`
CHEMBL1088356 ChEMBL	P0AEJ2	—	506.0 Da LogP 1.70 TPSA 190.7	1 viol.	✓ Clean	`Cc1ccc(C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2cccc(…`
CHEMBL1088493 ChEMBL	P0AEJ2	—	570.6 Da LogP 1.17 TPSA 217.4	2 viol.	✓ Clean	`NC(=O)C1(NC(=O)[C@H](CCCNC(=O)c2cccc(OCC(=O)O)c…`
CHEMBL1094067 ChEMBL	P0AEJ2	—	660.6 Da LogP 1.47 TPSA 264.1	2 viol.	✓ Clean	`Cc1ccc(C(=O)N[C@@H](CCCNC(=O)c2cccc(OCC(=O)O)c2…`
CHEMBL1094068 ChEMBL	P0AEJ2	—	643.7 Da LogP 2.39 TPSA 206.9	1 viol.	✓ Clean	`NC(=O)C1(NC(=O)[C@H](CCCNC(=O)c2cccc(OCC(=O)O)c…`
CHEMBL1094069 ChEMBL	P0AEJ2	—	751.8 Da LogP 4.53 TPSA 233.2	1 viol.	✓ Clean	`CC(C(=O)N[C@@H](CCCNC(=O)c1cccc(OCC(=O)O)c1)C(=…`
CHEMBL1094070 ChEMBL	P0AEJ2	—	681.7 Da LogP 1.30 TPSA 258.8	3 viol.	✓ Clean	`COc1cc(OC)cc(C(=O)N[C@@H](CCCNC(=O)c2cccc(OCC(=…`
CHEMBL1094071 ChEMBL	P0AEJ2	—	680.7 Da LogP 1.80 TPSA 220.3	1 viol.	✓ Clean	`NC(=O)C1(NC(=O)[C@H](CCCNC(=O)c2cccc(OCC(=O)O)c…`
CHEMBL1094072 ChEMBL	P0AEJ2	—	670.1 Da LogP 2.25 TPSA 240.3	2 viol.	✓ Clean	`Cc1ccc(C(=O)N[C@@H](CCCNC(=O)c2cccc(OCC(=O)O)c2…`
CHEMBL1094717 ChEMBL	P0AEJ2	—	448.9 Da LogP 1.59 TPSA 164.7	✓ Ro5	✓ Clean	`Cc1ccc(C(=O)N[C@@H](C)C(=O)N[C@@H](Cc2cccc(Cl)c…`
CHEMBL1095961 ChEMBL	P0AEJ2	—	716.2 Da LogP 2.59 TPSA 240.3	2 viol.	✓ Clean	`Cc1ccc(C(=O)N[C@@H](CSCCCNC(=O)c2cccc(OCC(=O)O)…`
CHEMBL216545 ChEMBL	P0AEJ2	—	196.2 Da LogP 0.85 TPSA 83.8	✓ Ro5	✓ Clean	`O=C(O)COc1cccc(C(=O)O)c1`
CHEMBL216601 ChEMBL	P0AEJ2	—	195.2 Da LogP 0.25 TPSA 89.6	✓ Ro5	✓ Clean	`NC(=O)c1cccc(OCC(=O)O)c1`
CHEMBL385837 ChEMBL	P0AEJ2	—	684.1 Da LogP 2.64 TPSA 240.3	2 viol.	✓ Clean	`Cc1ccc(C(=O)N[C@@H](CCCCNC(=O)c2cccc(OCC(=O)O)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
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`
ZINC2186720 ZINC	1.000	316.2 Da LogP 1.82 TPSA 152.0	✓ Ro5	Alert	`COC(=O)Oc1c([N+](=O)[O-])cc2oc(=O)sc2c1[N+](=O)…`
ZINC34317654 ZINC	1.000	472.6 Da LogP -0.23 TPSA 112.5	1 viol.	✓ Clean	`COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO`
ZINC3869469 ZINC	1.000	226.2 Da LogP -0.09 TPSA 104.1	✓ Ro5	✓ Clean	`C=C(O[C@@H]1C=C(C(=O)O)C=C[C@@H]1O)C(=O)O`
ZINC3869470 ZINC	1.000	226.2 Da LogP -0.09 TPSA 104.1	✓ Ro5	✓ Clean	`C=C(O[C@H]1C=C(C(=O)O)C=C[C@@H]1O)C(=O)O`
ZINC3869471 ZINC	1.000	226.2 Da LogP -0.09 TPSA 104.1	✓ Ro5	✓ Clean	`C=C(O[C@@H]1C=C(C(=O)O)C=C[C@H]1O)C(=O)O`
ZINC3869472 ZINC	1.000	226.2 Da LogP -0.09 TPSA 104.1	✓ Ro5	✓ Clean	`C=C(O[C@H]1C=C(C(=O)O)C=C[C@H]1O)C(=O)O`
ZINC44076059 ZINC	1.000	428.5 Da LogP -0.24 TPSA 103.3	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCOCCOCCOCCOCCO`
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`
ZINC1445389 ZINC	0.783	350.1 Da LogP 2.67 TPSA 108.9	✓ Ro5	Alert	`COC(=O)Oc1c(Br)cc2oc(=O)sc2c1[N+](=O)[O-]`
ZINC332363 ZINC	0.750	226.2 Da LogP 0.61 TPSA 93.1	✓ Ro5	✓ Clean	`O=C(O)COc1cccc(OCC(=O)O)c1`
ZINC575419714 ZINC	0.727	312.4 Da LogP 0.42 TPSA 66.4	✓ Ro5	✓ Clean	`COCCOCCOCCSCCOCCOCCO`
ZINC19432051 ZINC	0.714	209.2 Da LogP 0.64 TPSA 89.6	✓ Ro5	✓ Clean	`NC(=O)c1cccc(OCCC(=O)O)c1`
ZINC19504011 ZINC	0.706	210.2 Da LogP 0.94 TPSA 72.8	✓ Ro5	✓ Clean	`COC(=O)COc1cccc(C(=O)O)c1`
ZINC34161407 ZINC	0.706	210.2 Da LogP 0.94 TPSA 72.8	✓ Ro5	✓ Clean	`COC(=O)c1cccc(OCC(=O)O)c1`
ZINC6743571 ZINC	0.706	257.3 Da LogP 2.24 TPSA 61.6	✓ Ro5	✓ Clean	`NC(=O)c1cccc(OCCOc2ccccc2)c1`
ZINC115163232 ZINC	0.700	222.3 Da LogP 0.07 TPSA 57.2	✓ Ro5	✓ Clean	`COCCOCCOCCOCCCO`
ZINC1532902 ZINC	0.700	206.2 Da LogP -0.86 TPSA 132.1	✓ Ro5	✓ Clean	`O=C(O)CC[C@@](O)(CC(=O)O)C(=O)O`
ZINC2018106 ZINC	0.700	206.2 Da LogP -0.86 TPSA 132.1	✓ Ro5	✓ Clean	`O=C(O)CC[C@](O)(CC(=O)O)C(=O)O`
ZINC258837490 ZINC	0.700	354.4 Da LogP 0.11 TPSA 84.8	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCOCCOCCCO`
ZINC20368408 ZINC	0.694	209.2 Da LogP 0.34 TPSA 78.6	✓ Ro5	✓ Clean	`COC(=O)COc1cccc(C(N)=O)c1`
ZINC12359024 ZINC	0.692	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	0.692	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	0.692	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	0.692	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	0.692	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	0.692	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	0.692	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	0.692	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	0.692	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`
ZINC12501520 ZINC	0.688	458.5 Da LogP -0.88 TPSA 123.5	1 viol.	✓ Clean	`OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO`
ZINC1692489 ZINC	0.688	222.3 Da LogP 0.33 TPSA 46.2	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOC`
ZINC36904157 ZINC	0.688	278.0 Da LogP 1.75 TPSA 46.5	✓ Ro5	✓ Clean	`O=C(O)COc1cccc(I)c1`
ZINC3874716 ZINC	0.688	414.5 Da LogP -0.90 TPSA 114.3	✓ Ro5	✓ Clean	`OCCOCCOCCOCCOCCOCCOCCOCCOCCO`
ZINC4283769 ZINC	0.688	238.3 Da LogP -0.96 TPSA 77.4	✓ Ro5	✓ Clean	`OCCOCCOCCOCCOCCO`
ZINC4521548 ZINC	0.688	282.3 Da LogP -0.95 TPSA 86.6	✓ Ro5	✓ Clean	`OCCOCCOCCOCCOCCOCCO`
ZINC4530388 ZINC	0.688	266.3 Da LogP 0.35 TPSA 55.4	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCOC`
ZINC5178829 ZINC	0.688	326.4 Da LogP -0.93 TPSA 95.8	✓ Ro5	✓ Clean	`OCCOCCOCCOCCOCCOCCOCCO`
ZINC5178830 ZINC	0.688	370.4 Da LogP -0.91 TPSA 105.1	✓ Ro5	✓ Clean	`OCCOCCOCCOCCOCCOCCOCCOCCO`
ZINC5701172 ZINC	0.688	310.4 Da LogP 0.36 TPSA 64.6	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCOCCOC`
ZINC5997861 ZINC	0.688	398.5 Da LogP 0.40 TPSA 83.1	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCOCCOCCOCCOC`
ZINC6743468 ZINC	0.688	258.3 Da LogP 2.84 TPSA 55.8	✓ Ro5	✓ Clean	`O=C(O)c1cccc(OCCOc2ccccc2)c1`
ZINC19396530 ZINC	0.686	209.2 Da LogP 0.51 TPSA 75.6	✓ Ro5	✓ Clean	`CNC(=O)COc1cccc(C(=O)O)c1`
ZINC20271516 ZINC	0.686	209.2 Da LogP 0.51 TPSA 75.6	✓ Ro5	✓ Clean	`CNC(=O)c1cccc(OCC(=O)O)c1`
ZINC21952551 ZINC	0.686	223.2 Da LogP 0.85 TPSA 66.8	✓ Ro5	✓ Clean	`CN(C)C(=O)COc1cccc(C(=O)O)c1`
ZINC58329168 ZINC	0.686	271.3 Da LogP 2.63 TPSA 61.6	✓ Ro5	✓ Clean	`NC(=O)c1cccc(OCCCOc2ccccc2)c1`
ZINC70461259 ZINC	0.684	270.3 Da LogP 1.80 TPSA 81.4	✓ Ro5	✓ Clean	`NC(=O)c1cccc(OCC(=O)Nc2ccccc2)c1`

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.