Protein target profile

KP13_03252

putative transporter protein

Genome: KpKP13 Gene: AHE45631.1 3D evidence: AlphaFold DB model + ColabFold model UniProt A0AAX2NHZ8

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Length 437

Pocket druggability 0.914

Direct ligand evidence 0 57 total records

Functional annotation 0 EC 2 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 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: 0.1% of screened genomes Lower prevalence suggests narrower overlap with the screened gut microbiome.

Essentiality

Essential (DEG): Y
DEG identity (%): 90.047 Higher values support similarity to known essential genes.
DEG E-value: 0.0 Smaller values mean stronger essential-gene similarity.

Localization

Localization: CytoplasmicMembrane

Structure confidence

ColabFold pLDDT: 90.51 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 0.914

Structure A0AAX2NHZ8

Pocket Pocket 8

P2Rank 0.438

Structure A0AAX2NHZ8

Pocket Pocket 1

ColabFold model

FPocket 0.896 · Pocket 5

P2Rank 0.42 · Pocket 1

Core conservation Accessory gene

Roary accessory

CoreCruncher accessory

Gut microbiome 6 / 4744 genomes with a hit

Prevalence 0.1%

Cross-references

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

Sequence

UniProt A0AAX2NHZ8

Chemistry

ChEMBL CHEMBL3771118

Sequence

Primary amino-acid sequence viewer.

MAYGCYFTHFYKDVYMSPAIITLLILVVAIIIFISDRLPMGLVAFMVPMALYFSGVIGVKDIFASIVNENVILIIAMCVLGAAFFKTGLAWQSSKILLKYAKTERSLSVLIFMISGVMSAFVSNSGTVAVLIPIVLGIAGTSQIKPIKLLMPLVFGATIGADISIIGSPGNLIAKNTIETFSKGNLSVPFFEYAKIGIPLMIACALLLFFFGSRLIPDRDGHEQSDVQMDYSHIPEWHKLLTLIVFVLAILGMVATDYVKFLPPIHIIACCAAIVLVLTGVLNQKETFNSFETLTVFMLAFMMPLGAALNSTGAGEMIARAVISVTGNSGVIVIMASLWILTWALTQVMSNTAACTLLCPVGWTIAQSIGADPRAVVIAIFIASSVAVCTPMAIPANSMIIGPGNVKFKDFLKPGLAISFVCFIVSMILLPVFYPFY

Functional annotations

Enzyme classification and Gene Ontology terms linked to this protein.

2 GO

Gene Ontology (GO)

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.

Sequence domains and features

Domain and signature matches imported from InterPro and related databases.

45 records

Show feature table

Start	End	DB	Term	Name
319	341	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
13	35	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
194	216	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
435	437	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
312	316	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
1	13	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
261	282	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
23	434	CDD	cd01115	SLC13_permease
256	260	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
261	283	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
375	394	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
395	414	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
415	434	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
237	255	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
71	93	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
30	254	Pfam	PF03600	Citrate transporter
30	254	InterPro	IPR004680	Citrate transporter-like domain
370	374	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
40	59	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
14	34	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
348	369	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
290	309	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
19	228	PANTHER	PTHR43652	BASIC AMINO ACID ANTIPORTER YFCC-RELATED
342	347	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
150	173	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
375	394	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
108	139	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
60	70	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
283	293	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
237	256	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
111	138	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
92	110	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
294	311	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
317	341	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
152	174	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
139	149	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
193	216	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
267	430	Pfam	PF03600	Citrate transporter
267	430	InterPro	IPR004680	Citrate transporter-like domain
71	91	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
40	59	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
174	192	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
217	236	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
35	39	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
414	436	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 · FPocket

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

Site 1 FPocket #8

0.914

Likely same site as P2Rank 4 1.8 Å 10 shared residues 91% of smaller site

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Surrounding area

Site 2 FPocket #3

0.846

Likely same site as P2Rank 3 5.3 Å 9 shared residues 75% of smaller site

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Surrounding area

Site 3 FPocket #9

0.41

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Surrounding area

Site 4 FPocket #25

0.349

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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

0.438

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Surrounding area

Site 2 P2Rank #2

0.365

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Surrounding area

Site 3 P2Rank #3

0.297

Likely same site as FPocket 3 5.3 Å 9 shared residues 75% of smaller site

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Surrounding area

Site 4 P2Rank #4

0.135

Likely same site as FPocket 8 1.8 Å 10 shared residues 91% of smaller site

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Surrounding area

Site 5 P2Rank #5

0.088

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Surrounding area

Binding pockets · FPocket

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

Site 1 FPocket #5

0.896

Likely same site as P2Rank 3 4.0 Å 9 shared residues 82% of smaller site

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Surrounding area

Site 2 FPocket #6

0.827

Likely same site as P2Rank 4 2.6 Å 10 shared residues 91% of smaller site

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Surrounding area

Site 3 FPocket #8

0.512

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Surrounding area

Site 4 FPocket #10

0.478

Likely same site as P2Rank 1 2.2 Å 15 shared residues 100% of smaller site

Unusual size

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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

0.42

Likely same site as FPocket 10 2.2 Å 15 shared residues 100% of smaller site

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Surrounding area

Site 2 P2Rank #2

0.419

Likely same site as FPocket 10 6.5 Å 17 shared residues 89% of smaller site

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Surrounding area

Site 3 P2Rank #3

0.171

Likely same site as FPocket 5 4.0 Å 9 shared residues 82% of smaller site

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Surrounding area

Site 4 P2Rank #4

0.16

Likely same site as FPocket 6 2.6 Å 10 shared residues 91% of smaller site

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Surrounding area

Site 5 P2Rank #5

0.103

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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_A0AAX2NHZ8	AlphaFold DB	—	—	full sequence	—	Viewing
ColabFold KP13_03252	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.

57 records

Chemistry signal

Structural and bioactivity evidence are both available for this target.

Direct evidence 0 same-protein records

Transferred evidence 7 records from similar proteins

Structural ligands 6 0 loaded crystals

Measured bioactivity 1 direct and transferred ChEMBL records

Proposed compounds 50 similarity-based ZINC candidates

Best available ligand signal

FUM PDB via homolog 116.1 Da · LogP -0.29 · TPSA 74.6 Open detail RCSB PDB

HEX PDB via homolog Detail RCSB PDB

LMR PDB via homolog Detail RCSB PDB

OCT PDB via homolog Detail RCSB PDB

SIN 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
FUM RCSB PDB	6OKZ	Q9KNE0	116.1 Da LogP -0.29 TPSA 74.6	✓ Ro5	✓ Clean	`C(=C/C(=O)O)\C(=O)O`
HEX RCSB PDB	6WW5	Q9KNE0	86.2 Da LogP 2.59 TPSA 0.0	✓ Ro5	✓ Clean	`CCCCCC`
LMR RCSB PDB	6OL0	Q9KNE0	134.1 Da LogP -1.09 TPSA 94.8	✓ Ro5	✓ Clean	`C([C@@H](C(=O)O)O)C(=O)O`
OCT RCSB PDB	6WW5	Q9KNE0	114.2 Da LogP 3.37 TPSA 0.0	✓ Ro5	✓ Clean	`CCCCCCCC`
SIN RCSB PDB	5UL7	Q9KNE0	118.1 Da LogP -0.06 TPSA 74.6	✓ Ro5	✓ Clean	`C(CC(=O)O)C(=O)O`
UB7 RCSB PDB	6WTX	Q9KNE0	166.1 Da LogP 1.08 TPSA 74.6	✓ Ro5	✓ Clean	`c1cc(ccc1C(=O)O)C(=O)O`

Experimental bioactivity from ChEMBL measured directly on this protein. Score = pchembl (−log Ki/IC₅₀; higher = more potent).

No ChEMBL bioactivity data found for this exact protein.

Bioactivity inferred from similar proteins in ChEMBL. Score = pchembl (−log Ki/IC₅₀; higher = more potent).

Ligand	UniProt (homolog)	pchembl	MW · LogP · TPSA	Lipinski	PAINS	SMILES
CHEMBL3771118 ChEMBL	Q67BT3	6.68 ~208.9 nM	283.3 Da LogP 0.62 TPSA 117.0	✓ Ro5	✓ Clean	`COc1ncc(C)cc1CC[C@@](O)(CC(=O)O)C(=O)O`

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
ZINC526061583 ZINC	1.000	283.3 Da LogP 0.62 TPSA 117.0	✓ Ro5	✓ Clean	`COc1ncc(C)cc1CC[C@@](O)(CC(=O)O)C(=O)O`
ZINC114185151 ZINC	0.857	298.2 Da LogP 2.15 TPSA 108.7	✓ Ro5	Alert	`O=C(O)c1ccc(C(=O)C(=O)c2ccc(C(=O)O)cc2)cc1`
ZINC134079 ZINC	0.800	242.2 Da LogP 2.75 TPSA 74.6	✓ Ro5	✓ Clean	`O=C(O)c1ccc(-c2ccc(C(=O)O)cc2)cc1`
ZINC1640789 ZINC	0.800	374.3 Da LogP 3.55 TPSA 108.7	✓ Ro5	✓ Clean	`O=C(O)c1ccc(C(=O)c2ccc(C(=O)c3ccc(C(=O)O)cc3)cc…`
ZINC2146859 ZINC	0.800	270.2 Da LogP 2.31 TPSA 91.7	✓ Ro5	✓ Clean	`O=C(O)c1ccc(C(=O)c2ccc(C(=O)O)cc2)cc1`
ZINC3147211 ZINC	0.800	318.3 Da LogP 4.42 TPSA 74.6	✓ Ro5	✓ Clean	`O=C(O)c1ccc(-c2ccc(-c3ccc(C(=O)O)cc3)cc2)cc1`
ZINC167246 ZINC	0.706	248.0 Da LogP 1.99 TPSA 37.3	✓ Ro5	✓ Clean	`O=C(O)c1ccc(I)cc1`
ZINC3269660 ZINC	0.706	254.2 Da LogP 2.45 TPSA 71.4	✓ Ro5	Alert	`O=C(O)c1ccc(C(=O)C(=O)c2ccccc2)cc1`
ZINC34573580 ZINC	0.706	496.5 Da LogP 4.86 TPSA 149.2	✓ Ro5	✓ Clean	`O=C(O)c1ccc(C(c2ccc(C(=O)O)cc2)(c2ccc(C(=O)O)cc…`
ZINC388063 ZINC	0.706	201.0 Da LogP 2.15 TPSA 37.3	✓ Ro5	✓ Clean	`O=C(O)c1ccc(Br)cc1`
ZINC13375284 ZINC	0.667	270.2 Da LogP 3.50 TPSA 99.3	✓ Ro5	Alert	`O=C(O)c1ccc(N=Nc2ccc(C(=O)O)cc2)cc1`
ZINC156520 ZINC	0.667	268.3 Da LogP 3.25 TPSA 74.6	✓ Ro5	✓ Clean	`O=C(O)c1ccc(/C=C/c2ccc(C(=O)O)cc2)cc1`
ZINC1651850 ZINC	0.667	270.3 Da LogP 2.87 TPSA 74.6	✓ Ro5	✓ Clean	`O=C(O)c1ccc(CCc2ccc(C(=O)O)cc2)cc1`
ZINC1759946 ZINC	0.667	256.3 Da LogP 2.67 TPSA 74.6	✓ Ro5	✓ Clean	`O=C(O)c1ccc(Cc2ccc(C(=O)O)cc2)cc1`
ZINC1857524265 ZINC	0.667	268.3 Da LogP 3.25 TPSA 74.6	✓ Ro5	✓ Clean	`O=C(O)c1ccc(C=Cc2ccc(C(=O)O)cc2)cc1`
ZINC188555 ZINC	0.667	350.3 Da LogP 4.67 TPSA 93.1	✓ Ro5	✓ Clean	`O=C(O)c1ccc(Oc2ccc(Oc3ccc(C(=O)O)cc3)cc2)cc1`
ZINC241160 ZINC	0.667	258.2 Da LogP 2.88 TPSA 83.8	✓ Ro5	✓ Clean	`O=C(O)c1ccc(Oc2ccc(C(=O)O)cc2)cc1`
ZINC2504355 ZINC	0.667	226.2 Da LogP 2.62 TPSA 54.4	✓ Ro5	✓ Clean	`O=C(O)c1ccc(C(=O)c2ccccc2)cc1`
ZINC32299177 ZINC	0.667	266.3 Da LogP 2.48 TPSA 74.6	✓ Ro5	✓ Clean	`O=C(O)c1ccc(C#Cc2ccc(C(=O)O)cc2)cc1`
ZINC34009333 ZINC	0.667	376.4 Da LogP 3.96 TPSA 111.9	✓ Ro5	✓ Clean	`O=C(O)c1ccc(C(c2ccc(C(=O)O)cc2)c2ccc(C(=O)O)cc2…`
ZINC34057267 ZINC	0.667	274.3 Da LogP 4.72 TPSA 37.3	✓ Ro5	✓ Clean	`O=C(O)c1ccc(-c2ccc(-c3ccccc3)cc2)cc1`
ZINC346855 ZINC	0.667	274.3 Da LogP 3.23 TPSA 74.6	✓ Ro5	✓ Clean	`O=C(O)c1ccc(Sc2ccc(C(=O)O)cc2)cc1`
ZINC4309722 ZINC	0.667	270.2 Da LogP 3.50 TPSA 99.3	✓ Ro5	Alert	`O=C(O)c1ccc(/N=N/c2ccc(C(=O)O)cc2)cc1`
ZINC4792283 ZINC	0.667	268.3 Da LogP 3.25 TPSA 74.6	✓ Ro5	✓ Clean	`O=C(O)c1ccc(/C=C\c2ccc(C(=O)O)cc2)cc1`
ZINC59301968 ZINC	0.667	394.3 Da LogP 2.54 TPSA 111.9	✓ Ro5	✓ Clean	`O=C(O)c1ccc(P(c2ccc(C(=O)O)cc2)c2ccc(C(=O)O)cc2…`
ZINC71773889 ZINC	0.667	206.1 Da LogP -1.77 TPSA 132.1	✓ Ro5	✓ Clean	`O=C(C[C@H](O)C(=O)O)C[C@H](O)C(=O)O`
ZINC71773890 ZINC	0.667	206.1 Da LogP -1.77 TPSA 132.1	✓ Ro5	✓ Clean	`O=C(C[C@H](O)C(=O)O)C[C@@H](O)C(=O)O`
ZINC71773891 ZINC	0.667	206.1 Da LogP -1.77 TPSA 132.1	✓ Ro5	✓ Clean	`O=C(C[C@@H](O)C(=O)O)C[C@@H](O)C(=O)O`
ZINC8418684 ZINC	0.667	257.2 Da LogP 2.83 TPSA 86.6	✓ Ro5	✓ Clean	`O=C(O)c1ccc(Nc2ccc(C(=O)O)cc2)cc1`
ZINC95080304 ZINC	0.667	377.4 Da LogP 4.25 TPSA 115.1	✓ Ro5	✓ Clean	`O=C(O)c1ccc(N(c2ccc(C(=O)O)cc2)c2ccc(C(=O)O)cc2…`
ZINC96024941 ZINC	0.667	366.4 Da LogP 3.88 TPSA 74.6	✓ Ro5	✓ Clean	`O=C(O)c1ccc(C#Cc2ccc(C#Cc3ccc(C(=O)O)cc3)cc2)cc1`
ZINC1529390 ZINC	0.632	202.2 Da LogP 0.63 TPSA 91.7	✓ Ro5	✓ Clean	`O=C(O)c1ccc(S(=O)(=O)O)cc1`
ZINC1594026 ZINC	0.632	284.3 Da LogP 3.41 TPSA 74.6	✓ Ro5	✓ Clean	`CC(C)(c1ccc(C(=O)O)cc1)c1ccc(C(=O)O)cc1`
ZINC166414480 ZINC	0.632	322.3 Da LogP 2.00 TPSA 126.2	✓ Ro5	✓ Clean	`O=C(O)c1ccc(-c2nnc(-c3ccc(C(=O)O)cc3)nn2)cc1`
ZINC1728705 ZINC	0.632	239.5 Da LogP 3.21 TPSA 37.3	✓ Ro5	✓ Clean	`O=C(O)c1ccc(C(Cl)(Cl)Cl)cc1`
ZINC195408276 ZINC	0.632	300.4 Da LogP 1.91 TPSA 74.6	✓ Ro5	✓ Clean	`C[Si](C)(c1ccc(C(=O)O)cc1)c1ccc(C(=O)O)cc1`
ZINC19801550 ZINC	0.632	206.2 Da LogP 2.61 TPSA 54.4	✓ Ro5	✓ Clean	`CC(C)(C)C(=O)c1ccc(C(=O)O)cc1`
ZINC2169276 ZINC	0.632	218.1 Da LogP 2.13 TPSA 54.4	✓ Ro5	✓ Clean	`O=C(O)c1ccc(C(=O)C(F)(F)F)cc1`
ZINC2528579 ZINC	0.632	441.4 Da LogP 3.97 TPSA 150.6	✓ Ro5	✓ Clean	`O=C(O)c1ccc(-c2nc(-c3ccc(C(=O)O)cc3)nc(-c3ccc(C…`
ZINC2565512 ZINC	0.632	212.2 Da LogP 3.36 TPSA 37.3	✓ Ro5	✓ Clean	`Cc1ccc(-c2ccc(C(=O)O)cc2)cc1`
ZINC3129995 ZINC	0.632	446.5 Da LogP 2.75 TPSA 142.9	✓ Ro5	✓ Clean	`O=C(O)c1ccc(S(=O)(=O)c2ccc(S(=O)(=O)c3ccc(C(=O)…`
ZINC32189977 ZINC	0.632	272.3 Da LogP 2.16 TPSA 94.8	✓ Ro5	✓ Clean	`O=C(O)c1ccc(C(O)c2ccc(C(=O)O)cc2)cc1`
ZINC348142 ZINC	0.632	306.3 Da LogP 1.92 TPSA 108.7	✓ Ro5	✓ Clean	`O=C(O)c1ccc(S(=O)(=O)c2ccc(C(=O)O)cc2)cc1`
ZINC389804 ZINC	0.632	214.2 Da LogP 2.76 TPSA 57.5	✓ Ro5	✓ Clean	`O=C(O)c1ccc(-c2ccc(O)cc2)cc1`
ZINC14686440 ZINC	0.625	436.4 Da LogP -2.64 TPSA 247.9	1 viol.	✓ Clean	`O=C(O)C[C@](O)(CC(=O)NCCCCNC(=O)C[C@@](O)(CC(=O…`
ZINC14686442 ZINC	0.625	436.4 Da LogP -2.64 TPSA 247.9	1 viol.	✓ Clean	`O=C(O)C[C@@](O)(CC(=O)NCCCCNC(=O)C[C@](O)(CC(=O…`
ZINC14686444 ZINC	0.625	436.4 Da LogP -2.64 TPSA 247.9	1 viol.	✓ Clean	`O=C(O)C[C@@](O)(CC(=O)NCCCCNC(=O)C[C@@](O)(CC(=…`
ZINC1529497 ZINC	0.615	230.3 Da LogP 3.06 TPSA 74.6	✓ Ro5	✓ Clean	`O=C(O)CCCCCCCCCCC(=O)O`
ZINC3860440 ZINC	0.615	258.4 Da LogP 3.84 TPSA 74.6	✓ Ro5	✓ Clean	`O=C(O)CCCCCCCCCCCCC(=O)O`
ZINC3861298 ZINC	0.615	286.4 Da LogP 4.62 TPSA 74.6	✓ Ro5	✓ Clean	`O=C(O)CCCCCCCCCCCCCCC(=O)O`

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.