KpATCC43816 Protein target profile

tonB-dependent siderophore receptor family protein

Accession: VK055_5105

Gene: AIK83631.1 iroN 3D evidence: AlphaFold DB model + ColabFold model Metabolism Not in network UniProt A4GZE7

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Length 689

Pocket druggability (P2Rank · AlphaFold DB model) 0.968

Direct ligand evidence 0 64 total records

Functional annotation 0 EC 7 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

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: No hit
Gut microbiome similarity: 2.1% of screened genomes Lower prevalence suggests narrower overlap with the screened gut microbiome.

Essentiality

Essential (DEG): N
DEG identity (%): 45.679 Higher values support similarity to known essential genes.

Structure confidence

ColabFold pLDDT: 95.33 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) 0.968

Structure A4GZE7

Pocket Pocket 1

Druggability (FPocket) 0.842

Structure A4GZE7

Pocket Pocket 5

ColabFold model

P2Rank 0.968 · Pocket 1

FPocket 0.494 · Pocket 3

Core conservation Accessory gene

Roary accessory

CoreCruncher accessory

Gut microbiome 99 / 4744 genomes with a hit

Prevalence 2.1%

Cross-references

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

Sequence

UniProt A4GZE7

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.

MEATAEQLLKQQPGVSIITSEDIIKNPPVNDLSDIIRKMPGVNLTGNSASGTRGNNRQIDMRGMGPENTLILIDGVPVTSRNSVRYSWRGERDTRGDTNWVPPEQVERIEVIRGPAAARYGSGAAGGVVNIITKRPSNDWHGSLSLYTNQPESSDEGATRRANFSLSGPLAGDALTMRLYGNLNKTDADSWDINSSAGTKNAAGHEGVRNKDINGVVSWKLNPQQILDFEAGYSRQGNIYAGDTQNSSSSAVTESLAKSGEETNRLYRQNYGITHNGIWDWGQSRFGVYYEKTNNTRMNEGLSGGGEGRILADEKFTTNRLSTLRTSGELNIPLNTLVDQTLTVGAEWSRDELDDPSSTSLTVDDSDIGGISGSAADRSSKNHSQISALYIEDNIEQVPGTNIIPGLRFDYLNESGGNFSPSLNLSQELGDYFKVKAGIARTFKAPNLYQSSEGYLLYSKGNGCPKDITSGGCYLIGNKNLDPEISINKEIGLEFAWEDYHASVTYFRNDYQNKILAGDNVIGQTASGTYILQWQNGGKALVDGIEASMAFPLVKDRLNWNTNATWMITSEQKDTGNPLSVIPKYTINNSLDWTITQAFSASVNWTLYGRQKPRTHAETRSEDTGGLSGKELGAYSLVGTNFNYDINKNLRLNVGVSNIFDKQIYRSSEGANTYNEPGRAYYAGVTASF

Functional annotations

Enzyme classification and Gene Ontology terms linked to this protein.

7 GO

Subcellular localization

Localization: OuterMembrane

Gene Ontology (GO)

GO:0015343 Enables the transfer of a solute or solutes from one side of a membrane to the other according to the reaction: siderophore-iron(out) + H+(out) = siderophore-iron(in) + H+(in).
GO:0038023 Receiving a signal and transmitting it in the cell to initiate a change in cell activity. A signal is a physical entity or change in state that is used to transfer information in order to trigger a response.
GO:0009279 A lipid bilayer that forms the outermost membrane of the cell envelope; enriched in polysaccharide and protein; the outer leaflet of the membrane contains specific lipopolysaccharide structures.
GO:0015891 The directed movement of siderophores, low molecular weight Fe(III)-chelating substances, into, out of or within a cell, or between cells, by means of some agent such as a transporter or pore.
GO:0042912 Enables the transfer of a colicin from one side of a membrane to the other. Colicins are a group of antibiotics produced by E. coli and related species that are encoded by a group of naturally occurring plasmids, e.g. Col E1.
GO:0015344 Enables the transfer of a solute or solutes from one side of a membrane to the other according to the reaction: siderophore-iron(ferrioxamine)(out) + H+(out) = siderophore-iron(ferrioxamine)(in) + H+(in).
GO:0044718 The directed movement of siderophores, low molecular weight Fe(III)-chelating substances, from one side of a membrane to the other, by means of some agent such as a transporter or pore.

Sequence domains and features

Domain and signature matches imported from InterPro and related databases.

17 records

Show feature table

Start	End	DB	Term	Name
672	689	ProSitePatterns	PS01156	TonB-dependent receptor proteins signature 2.
672	689	InterPro	IPR010917	TonB-dependent receptor, conserved site
14	689	PANTHER	PTHR30069	TONB-DEPENDENT OUTER MEMBRANE RECEPTOR
14	689	InterPro	IPR039426	TonB-dependent receptor-like
224	687	Pfam	PF00593	TonB dependent receptor
224	687	InterPro	IPR000531	TonB-dependent receptor-like, beta-barrel
14	128	Pfam	PF07715	TonB-dependent Receptor Plug Domain
14	128	InterPro	IPR012910	TonB-dependent receptor, plug domain
1	133	Gene3D	G3DSA:2.170.130.10	-
1	133	InterPro	IPR037066	TonB-dependent receptor, plug domain superfamily
139	689	FunFam	G3DSA:2.40.170.20:FF:000002	Colicin I TonB-dependent receptor
15	689	NCBIfam	TIGR01783	TonB-dependent siderophore receptor
15	689	InterPro	IPR010105	TonB-dependent siderophore receptor
4	689	SUPERFAMILY	SSF56935	Porins
139	689	Gene3D	G3DSA:2.40.170.20	-
139	689	InterPro	IPR036942	TonB-dependent receptor-like, beta-barrel domain superfamily
14	689	CDD	cd01347	ligand_gated_channel

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

0.968

Likely same site as FPocket 5 0.7 Å 36 shared residues 95% of smaller site

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Surrounding area

Pocket 2 P2Rank #2

0.833

Likely same site as FPocket 1 3.0 Å 25 shared residues 81% of smaller site

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Surrounding area

Pocket 3 P2Rank #3

0.81

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Surrounding area

Pocket 4 P2Rank #4

0.752

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Surrounding area

Pocket 5 P2Rank #5

0.546

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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 #5

0.842 Unusual size

Likely same site as P2Rank 1 0.7 Å 36 shared residues 95% of smaller site

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Surrounding area

Pocket 2 FPocket #7

0.827 Unusual size

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Surrounding area

Pocket 3 FPocket #4

0.68

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Surrounding area

Pocket 4 FPocket #1

0.542 Unusual size

Likely same site as P2Rank 2 3.0 Å 25 shared residues 81% of smaller site

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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

0.968

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Surrounding area

Pocket 2 P2Rank #2

0.929

Likely same site as FPocket 3 3.4 Å 30 shared residues 97% of smaller site

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Surrounding area

Pocket 3 P2Rank #3

0.854

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Surrounding area

Pocket 4 P2Rank #4

0.627

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Surrounding area

Pocket 5 P2Rank #5

0.554

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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 #3

0.494 Unusual size

Likely same site as P2Rank 2 3.4 Å 30 shared residues 97% of smaller site

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Surrounding area

Pocket 2 FPocket #8

0.41

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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_A4GZE7	AlphaFold DB	—	—	full sequence	—	Viewing
ColabFold VK055_5105	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.

64 records

Chemistry signal

Structural ligand evidence is available for this target.

Direct evidence 0 same-protein records

Transferred evidence 14 records from similar proteins

Structural ligands 14 0 loaded crystals

Measured bioactivity 0 direct and transferred ChEMBL records

Proposed compounds 50 similarity-based ZINC candidates

Best available ligand signal

8SW PDB via homolog 692.6 Da · LogP -1.77 · TPSA 296.0 Open detail RCSB PDB

8T2 PDB via homolog Detail RCSB PDB

95B PDB via homolog Detail RCSB PDB

BOG PDB via homolog Detail RCSB PDB

C8E 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
8SW RCSB PDB	5NC3	Q05098	692.6 Da LogP -1.77 TPSA 296.0	3 viol.	Alert	`C#CCNC(=O)C(CNC(=O)C(CNC(=O)CNC(=O)c1cccc(c1O)O…`
8T2 RCSB PDB	5NC4	Q05098	624.6 Da LogP 1.95 TPSA 237.8	2 viol.	Alert	`c1cc(c(c(c1)O)O)C(=O)NCCCC[C@@H](C(=O)NCCCCNC(=…`
95B RCSB PDB	5NR2	Q05098	418.4 Da LogP 1.29 TPSA 176.4	1 viol.	Alert	`c1cc(c(c(c1)O)O)C(=O)NCCCC[C@@H](C(=O)O)NC(=O)c…`
BOG RCSB PDB	6BPO	P75780	292.4 Da LogP 0.16 TPSA 99.4	✓ Ro5	✓ Clean	`CCCCCCCCO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)…`
C8E RCSB PDB	5FR8	D0C8V9	306.4 Da LogP 2.41 TPSA 57.2	✓ Ro5	✓ Clean	`CCCCCCCCOCCOCCOCCOCCO`
EB4 RCSB PDB	6I2J	Q05098	669.6 Da LogP -0.74 TPSA 287.6	3 viol.	Alert	`c1cc(c(c(c1)O)O)C(=O)N[C@H]2COC(=O)[C@H](COC(=O…`
HEX RCSB PDB	2GSK	P06129	86.2 Da LogP 2.59 TPSA 0.0	✓ Ro5	✓ Clean	`CCCCCC`
LDA RCSB PDB	2GSK	P06129	229.4 Da LogP 4.48 TPSA 23.1	✓ Ro5	✓ Clean	`CCCCCCCCCCCC[N+](C)(C)[O-]`
LP5 RCSB PDB	6Q5E	Q05098	711.9 Da LogP 4.91 TPSA 212.3	2 viol.	✓ Clean	`CCCCCCCCCCC[C@H](CC(=O)N[C@@H]1[C@H]([C@@H]([C@…`
MPG RCSB PDB	2GUF	P06129	356.5 Da LogP 4.92 TPSA 66.8	✓ Ro5	✓ Clean	`CCCCCCCC/C=C\CCCCCCCCOC(=O)[C@@H](CO)O`
MTN RCSB PDB	3RGM	P06129	264.4 Da LogP 1.82 TPSA 57.3	✓ Ro5	✓ Clean	`CC1(C=C(C(N1[O])(C)C)CSS(=O)(=O)C)C`
OCT RCSB PDB	2GSK	P06129	114.2 Da LogP 3.37 TPSA 0.0	✓ Ro5	✓ Clean	`CCCCCCCC`
OES RCSB PDB	2HDF	P17315	206.4 Da LogP 2.09 TPSA 37.3	✓ Ro5	✓ Clean	`CCCCCCCC[S@@](=O)CCO`
OWT RCSB PDB	6Y47	Q05098	963.0 Da LogP 1.10 TPSA 299.6	3 viol.	Alert	`CC(=O)NCC1CN(C(=O)O1)c2ccc(c(c2)F)N3CCN(CC3)C(=…`

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).

No ChEMBL hits found through similar proteins.

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
ZINC100107878 ZINC	1.000	262.5 Da LogP 3.65 TPSA 37.3	✓ Ro5	✓ Clean	`CCCCCCCCCCCC[S@@](=O)CCO`
ZINC14880337 ZINC	1.000	206.4 Da LogP 2.09 TPSA 37.3	✓ Ro5	✓ Clean	`CCCCCCCC[S@](=O)CCO`
ZINC1849937 ZINC	1.000	201.4 Da LogP 3.70 TPSA 23.1	✓ Ro5	✓ Clean	`CCCCCCCCCC[N+](C)(C)[O-]`
ZINC2008702 ZINC	1.000	243.4 Da LogP 4.87 TPSA 23.1	✓ Ro5	✓ Clean	`CCCCCCCCCCCCC[N+](C)(C)[O-]`
ZINC2039372 ZINC	1.000	229.4 Da LogP 4.48 TPSA 23.1	✓ Ro5	✓ Clean	`CCCCCCCCCCCC[N+](C)(C)[O-]`
ZINC2516963 ZINC	1.000	215.4 Da LogP 4.09 TPSA 23.1	✓ Ro5	✓ Clean	`CCCCCCCCCCC[N+](C)(C)[O-]`
ZINC2584424 ZINC	1.000	218.3 Da LogP 2.37 TPSA 38.7	✓ Ro5	✓ Clean	`CCCCCCCCOCCOCCO`
ZINC2555269 ZINC	0.950	220.3 Da LogP 1.22 TPSA 47.9	✓ Ro5	✓ Clean	`CCCCCOCCOCCOCCO`
ZINC100244447 ZINC	0.826	276.5 Da LogP 4.04 TPSA 37.3	✓ Ro5	✓ Clean	`CCCCCCCC[S@@](=O)CCCCCCCO`
ZINC100244449 ZINC	0.826	276.5 Da LogP 4.04 TPSA 37.3	✓ Ro5	✓ Clean	`CCCCCCCC[S@](=O)CCCCCCCO`
ZINC1644613 ZINC	0.810	206.3 Da LogP 0.83 TPSA 47.9	✓ Ro5	✓ Clean	`CCCCOCCOCCOCCO`
ZINC3650087 ZINC	0.805	418.4 Da LogP 1.29 TPSA 176.4	1 viol.	Alert	`O=C(NCCCC[C@H](NC(=O)c1cccc(O)c1O)C(=O)O)c1cccc…`
ZINC1593347 ZINC	0.762	246.5 Da LogP 4.68 TPSA 17.1	✓ Ro5	✓ Clean	`CCCCCCCS(=O)CCCCCCC`
ZINC4102415 ZINC	0.682	404.4 Da LogP 1.20 TPSA 159.3	1 viol.	Alert	`O=C(NCCCC[C@@H](CO)NC(=O)c1cccc(O)c1O)c1cccc(O)…`
ZINC71404858 ZINC	0.676	458.5 Da LogP -4.58 TPSA 208.0	2 viol.	✓ Clean	`OC[C@H]1O[C@H](OCCCOCCCO[C@H]2O[C@H](CO)[C@H](O…`
ZINC71404860 ZINC	0.676	458.5 Da LogP -4.58 TPSA 208.0	2 viol.	✓ Clean	`OC[C@H]1O[C@H](OCCCOCCCO[C@@H]2O[C@H](CO)[C@H](…`
ZINC71404862 ZINC	0.676	458.5 Da LogP -4.58 TPSA 208.0	2 viol.	✓ Clean	`OC[C@H]1O[C@@H](OCCCOCCCO[C@@H]2O[C@H](CO)[C@H]…`
ZINC13518823 ZINC	0.667	208.2 Da LogP -2.18 TPSA 99.4	✓ Ro5	✓ Clean	`CCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O`
ZINC13533701 ZINC	0.667	208.2 Da LogP -2.18 TPSA 99.4	✓ Ro5	✓ Clean	`CCO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O`
ZINC13544857 ZINC	0.667	208.2 Da LogP -2.18 TPSA 99.4	✓ Ro5	✓ Clean	`CCO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O`
ZINC140959267 ZINC	0.667	208.2 Da LogP -2.18 TPSA 99.4	✓ Ro5	✓ Clean	`CCO[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O`
ZINC141629887 ZINC	0.667	208.2 Da LogP -2.18 TPSA 99.4	✓ Ro5	✓ Clean	`CCO[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O`
ZINC5861418 ZINC	0.667	208.2 Da LogP -2.18 TPSA 99.4	✓ Ro5	✓ Clean	`CCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O`
ZINC35644405 ZINC	0.658	336.4 Da LogP -0.38 TPSA 136.7	✓ Ro5	✓ Clean	`O=C(O)CCCCCCCCO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O…`
ZINC95495932 ZINC	0.657	237.3 Da LogP -2.85 TPSA 125.4	✓ Ro5	✓ Clean	`NCCCO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O`
ZINC95933635 ZINC	0.636	228.3 Da LogP -1.14 TPSA 74.6	✓ Ro5	✓ Clean	`O=[S@@](CCO)CCC[S@@](=O)CCO`
ZINC95933636 ZINC	0.636	228.3 Da LogP -1.14 TPSA 74.6	✓ Ro5	✓ Clean	`O=[S@@](CCO)CCC[S@](=O)CCO`
ZINC95933637 ZINC	0.636	228.3 Da LogP -1.14 TPSA 74.6	✓ Ro5	✓ Clean	`O=[S@](CCO)CCC[S@](=O)CCO`
ZINC257371379 ZINC	0.619	396.4 Da LogP -2.15 TPSA 158.3	1 viol.	✓ Clean	`CCCCCCO[C@H]1O[C@@H](CO[C@@H]2OC[C@H](O)[C@H](O…`
ZINC257371380 ZINC	0.619	396.4 Da LogP -2.15 TPSA 158.3	1 viol.	✓ Clean	`CCCCCCO[C@H]1O[C@@H](CO[C@@H]2OC[C@@H](O)[C@@H]…`
ZINC257371381 ZINC	0.619	396.4 Da LogP -2.15 TPSA 158.3	1 viol.	✓ Clean	`CCCCCCO[C@H]1O[C@@H](CO[C@@H]2OC[C@H](O)[C@@H](…`
ZINC257371382 ZINC	0.619	396.4 Da LogP -2.15 TPSA 158.3	1 viol.	✓ Clean	`CCCCCCO[C@H]1O[C@@H](CO[C@@H]2OC[C@@H](O)[C@H](…`
ZINC38308095 ZINC	0.615	384.4 Da LogP -3.96 TPSA 178.5	2 viol.	✓ Clean	`CCCO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[…`
ZINC34522850 ZINC	0.611	250.3 Da LogP -1.15 TPSA 99.4	✓ Ro5	✓ Clean	`CC(C)CCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]…`
ZINC100019020 ZINC	0.607	290.5 Da LogP 4.13 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCCCCCCCCC[S@@](=O)CCC(=O)O`
ZINC100019023 ZINC	0.607	290.5 Da LogP 4.13 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCCCCCCCCC[S@](=O)CCC(=O)O`
ZINC100245876 ZINC	0.607	262.4 Da LogP 3.35 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCCCCCCC[S@@](=O)CCC(=O)O`
ZINC100245881 ZINC	0.607	262.4 Da LogP 3.35 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCCCCCCC[S@](=O)CCC(=O)O`
ZINC100246022 ZINC	0.607	262.4 Da LogP 3.35 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCCCCC[S@@](=O)CCCCC(=O)O`
ZINC100246029 ZINC	0.607	262.4 Da LogP 3.35 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCCCCC[S@](=O)CCCCC(=O)O`
ZINC17357184 ZINC	0.607	234.4 Da LogP 2.57 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCCCCC[S@@](=O)CCC(=O)O`
ZINC17357186 ZINC	0.607	234.4 Da LogP 2.57 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCCCCC[S@](=O)CCC(=O)O`
ZINC8700292 ZINC	0.605	248.3 Da LogP -1.23 TPSA 99.4	✓ Ro5	✓ Clean	`C=CCCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O`
ZINC8700293 ZINC	0.605	248.3 Da LogP -1.23 TPSA 99.4	✓ Ro5	✓ Clean	`C=CCCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O`
ZINC100302699 ZINC	0.600	332.5 Da LogP 3.48 TPSA 65.0	✓ Ro5	✓ Clean	`CCCCCCCCCCCC(=O)OCCOCCOCCO`
ZINC101013974 ZINC	0.600	273.5 Da LogP 3.90 TPSA 44.5	✓ Ro5	✓ Clean	`CCCCCCCCCCCCOCCOCCN`
ZINC1673414 ZINC	0.600	228.4 Da LogP 4.61 TPSA 0.0	✓ Ro5	✓ Clean	`CCCCCCCCCCCC[N+](C)(C)C`
ZINC1700269 ZINC	0.600	200.4 Da LogP 3.83 TPSA 0.0	✓ Ro5	✓ Clean	`CCCCCCCCCC[N+](C)(C)C`
ZINC44583812 ZINC	0.600	380.6 Da LogP 3.49 TPSA 57.2	✓ Ro5	✓ Clean	`OCCOCCOCCOCCOCCCCCCCCCCCS`
ZINC44583816 ZINC	0.600	468.7 Da LogP 3.52 TPSA 75.6	✓ Ro5	✓ Clean	`OCCOCCOCCOCCOCCOCCOCCCCCCCCCCCS`

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.