KpATCC43816 Protein target profile

resiniferatoxin-binding, phosphotriesterase-related protein

Accession: VK055_0763

Gene: AIK79386.1 3D evidence: AlphaFold DB model + ColabFold model Metabolism Not in network UniProt A0A0H3GSY9

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Length 359

Pocket druggability (P2Rank · AlphaFold DB model) 0.909

Direct ligand evidence 0 74 total records

Functional annotation 0 EC 3 GO

Target summary

Target candidate with partial support; inspect missing evidence before prioritizing.

Automated synthesis of the evidence currently loaded. Review the underlying records before prioritizing this protein.

Main supporting evidence

Second pocket predictor agrees P2Rank predicted binding-site probability 0.91. Structure available AlphaFold DB model + ColabFold model Ligand evidence via structure/bioactivity 24 structural and 0 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 (%): 35.519 Lower values reduce human off-target concern.
Human E-value: 3.5999999999999997e-35
Gut microbiome similarity: 0.2% 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: 96.09 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) 0.909

Structure A0A0H3GSY9

Pocket Pocket 1

Druggability (FPocket) 0.662

Structure A0A0H3GSY9

Pocket Pocket 5

ColabFold model

P2Rank 0.918 · Pocket 1

FPocket 0.566 · Pocket 1

Core conservation Accessory gene

Roary accessory

CoreCruncher accessory

Gut microbiome 11 / 4744 genomes with a hit

Prevalence 0.2%

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.

MKGSIFRHPSPLPVGVSSGYVMTVLGPLPINEMGVTLMHEHILLDASGKWVPPCCCSDRHLAEMPVKMENLGELSLNPLMSRDNCQLFDVDVAIDELTKYRALGGETVVDPTNIGIGRDPKALARIARLTGLNIIMGTGLYLEPSHPEWVKISSVEQLTERLIYDLGGAEEKPEVLAGLIGEIGISSRFTPDEEKSLRAAGRASAATGVPIEVHLPGWERLGHRVLDILEQEGADLRHTVLCHMNPSFADKRYQRELAQRGAFLEYDMIGMSYYYADESAQSPSDEENARAIRELIDDGYIQQILLSQDVFLKTMLTRYGGHGYGYILKHFVPRLRRHGVSGEQLETLMIGNPQRVFGG

Functional annotations

Enzyme classification and Gene Ontology terms linked to this protein.

3 GO

Subcellular localization

Localization: CytoplasmicMembrane

Gene Ontology (GO)

GO:0008270 Binding to a zinc ion (Zn).
GO:0016788 Catalysis of the hydrolysis of any ester bond.
GO:0009056 A cellular process consisting of the biochemical pathways by which a living organism breaks down substances. This includes the breakdown of carbon compounds with the liberation of energy for use by the cell or organism.

Sequence domains and features

Domain and signature matches imported from InterPro and related databases.

17 records

Show feature table

Start	End	DB	Term	Name
12	358	Gene3D	G3DSA:3.20.20.140	-
34	357	CDD	cd00530	PTE
34	357	InterPro	IPR001559	Phosphotriesterase
34	42	ProSitePatterns	PS01322	Phosphotriesterase family signature 1.
34	42	InterPro	IPR017947	Aryldialkylphosphatase, zinc-binding site
18	357	PANTHER	PTHR10819	PHOSPHOTRIESTERASE-RELATED
18	357	InterPro	IPR001559	Phosphotriesterase
31	357	Pfam	PF02126	Phosphotriesterase family
31	357	InterPro	IPR001559	Phosphotriesterase
18	74	PIRSF	PIRSF016839	PhP
18	74	InterPro	IPR001559	Phosphotriesterase
72	359	PIRSF	PIRSF016839	PhP
72	359	InterPro	IPR001559	Phosphotriesterase
18	358	SUPERFAMILY	SSF51556	Metallo-dependent hydrolases
18	358	InterPro	IPR032466	Metal-dependent hydrolase
19	359	ProSiteProfiles	PS51347	Phosphotriesterase family profile.
19	359	InterPro	IPR001559	Phosphotriesterase

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

0.909

Likely same site as FPocket 5 2.6 Å 21 shared residues 100% of smaller site

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Surrounding area

Pocket 2 P2Rank #2

0.073

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Surrounding area

Pocket 3 P2Rank #3

0.006

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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

0.662 Unusual size

Likely same site as P2Rank 1 2.6 Å 21 shared residues 100% of smaller site

Show in viewer

Surrounding area

Residue sets

UniProt: Binding site:182-182

UniProt: Binding site:214-214

UniProt: Binding site:243-243

UniProt: Binding site:309-309

UniProt: Binding site:39-39

UniProt: Binding site:41-41

Binding pockets · P2Rank

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

Pocket 1 P2Rank #1

0.918

Likely same site as FPocket 1 1.6 Å 24 shared residues 100% of smaller site

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Surrounding area

Pocket 2 P2Rank #2

0.15

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Surrounding area

Pocket 3 P2Rank #3

0.007

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Surrounding area

Residue sets

UniProt: Binding site:182-182

UniProt: Binding site:214-214

UniProt: Binding site:243-243

UniProt: Binding site:309-309

UniProt: Binding site:39-39

UniProt: Binding site:41-41

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_A0A0H3GSY9	AlphaFold DB	—	—	full sequence	—	Viewing
ColabFold VK055_0763	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.

74 records

Chemistry signal

Structural ligand evidence is available for this target.

Direct evidence 0 same-protein records

Transferred evidence 24 records from similar proteins

Structural ligands 24 0 loaded crystals

Measured bioactivity 0 direct and transferred ChEMBL records

Proposed compounds 50 similarity-based ZINC candidates

Best available ligand signal

9ON PDB via homolog 146.1 Da · LogP 0.57 · TPSA 74.6 Open detail RCSB PDB

BEZ PDB via homolog Detail RCSB PDB

BTB PDB via homolog Detail RCSB PDB

BUA PDB via homolog Detail RCSB PDB

CAC 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
9ON RCSB PDB	6FS3	P0A434	146.1 Da LogP 0.57 TPSA 74.6	✓ Ro5	✓ Clean	`C[C@@H](CCC(=O)O)C(=O)O`
BEZ RCSB PDB	3RHG	B4EXV8	122.1 Da LogP 1.38 TPSA 37.3	✓ Ro5	✓ Clean	`c1ccc(cc1)C(=O)O`
BTB RCSB PDB	2OB3	P0A434	209.2 Da LogP -3.01 TPSA 104.4	✓ Ro5	✓ Clean	`C(CO)N(CCO)C(CO)(CO)CO`
BUA RCSB PDB	4QSF	B4EXV8	88.1 Da LogP 0.87 TPSA 37.3	✓ Ro5	✓ Clean	`CCCC(=O)O`
CAC RCSB PDB	2O4M	P0A434	137.0 Da LogP -0.52 TPSA 40.1	✓ Ro5	✓ Clean	`C[As](=O)(C)[O-]`
D6K RCSB PDB	6FFW	P0A434	146.2 Da LogP 0.87 TPSA 38.7	✓ Ro5	✓ Clean	`C[C@@H]1C[C@H](OC(O1)(C)C)O`
DII RCSB PDB	1EZ2	P0A434	180.2 Da LogP 2.66 TPSA 35.5	✓ Ro5	✓ Clean	`CC(C)OP(=O)(C)OC(C)C`
DPF RCSB PDB	2R1K	Q93LD7	154.1 Da LogP 1.16 TPSA 55.8	✓ Ro5	✓ Clean	`CCOP(=O)(O)OCC`
DPJ RCSB PDB	2R1L	Q93LD7	170.2 Da LogP 1.28 TPSA 38.7	✓ Ro5	✓ Clean	`CCOP(=S)(O)OCC`
DTV RCSB PDB	3K2G	Q3IVY4	154.3 Da LogP -0.43 TPSA 40.5	✓ Ro5	✓ Clean	`C([C@H]([C@@H](CS)O)O)S`
DZZ RCSB PDB	2D2G	Q93LD7	142.1 Da LogP 0.50 TPSA 38.7	✓ Ro5	✓ Clean	`COP(=S)(O)OC`
E4T RCSB PDB	6FRZ	P0A434	162.2 Da LogP -0.83 TPSA 80.9	✓ Ro5	✓ Clean	`CC1CC(CC(C1)(O)O)(O)O`
E8N RCSB PDB	6FWE	P0A434	126.2 Da LogP 3.37 TPSA 0.0	✓ Ro5	✓ Clean	`CCC1(CCCCC1)C`
E9E RCSB PDB	6FWE	P0A434	138.1 Da LogP 1.49 TPSA 35.5	✓ Ro5	✓ Clean	`CCO[P@](=O)(C)OC`
EBP RCSB PDB	1DPM	P0A434	242.3 Da LogP 3.76 TPSA 35.5	✓ Ro5	✓ Clean	`CCOP(=O)(Cc1ccc(cc1)C)OCC`
EFS RCSB PDB	3CAK	P0A434	126.0 Da LogP 0.12 TPSA 66.8	✓ Ro5	✓ Clean	`CCOP(=O)(O)O`
EPL RCSB PDB	2R1N	Q93LD7	260.2 Da LogP 3.26 TPSA 54.0	✓ Ro5	✓ Clean	`CCOP(=O)(OCC)Oc1ccc(cc1)OC`
HLN RCSB PDB	4E3T	P0A434	292.3 Da LogP 4.98 TPSA 46.5	✓ Ro5	✓ Clean	`CCCCCCP(=O)(O)Oc1ccc2ccccc2c1`
PEL RCSB PDB	1EYW	P0A434	122.2 Da LogP 1.22 TPSA 20.2	✓ Ro5	✓ Clean	`c1ccc(cc1)CCO`
QMP RCSB PDB	3URN	P0A434	178.2 Da LogP 2.15 TPSA 46.5	✓ Ro5	✓ Clean	`CP(=O)(O)OC1CCCCC1`
TA8 RCSB PDB	6FU6	P0A434	290.3 Da LogP 0.75 TPSA 149.2	✓ Ro5	✓ Clean	`C[C@@H](C[C@@H](C[C@H](CCC(=O)O)C(=O)O)C(=O)O)C…`
TEN RCSB PDB	1EYW	P0A434	182.2 Da LogP 2.20 TPSA 44.8	✓ Ro5	✓ Clean	`CCOP(=O)(OCC)OCC`
TZZ RCSB PDB	2D2H	Q93LD7	140.1 Da LogP 1.03 TPSA 44.8	✓ Ro5	✓ Clean	`COP(=O)(OC)OC`
VX RCSB PDB	6G3M	P0A434	124.1 Da LogP 0.84 TPSA 46.5	✓ Ro5	✓ Clean	`CCO[P@](=O)(C)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).

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
ZINC12501520 ZINC	1.000	458.5 Da LogP -0.88 TPSA 123.5	1 viol.	✓ Clean	`OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO`
ZINC1615342 ZINC	1.000	209.2 Da LogP -3.01 TPSA 104.4	✓ Ro5	✓ Clean	`OCCN(CCO)C(CO)(CO)CO`
ZINC3874716 ZINC	1.000	414.5 Da LogP -0.90 TPSA 114.3	✓ Ro5	✓ Clean	`OCCOCCOCCOCCOCCOCCOCCOCCOCCO`
ZINC4283769 ZINC	1.000	238.3 Da LogP -0.96 TPSA 77.4	✓ Ro5	✓ Clean	`OCCOCCOCCOCCOCCO`
ZINC4521548 ZINC	1.000	282.3 Da LogP -0.95 TPSA 86.6	✓ Ro5	✓ Clean	`OCCOCCOCCOCCOCCOCCO`
ZINC5178829 ZINC	1.000	326.4 Da LogP -0.93 TPSA 95.8	✓ Ro5	✓ Clean	`OCCOCCOCCOCCOCCOCCOCCO`
ZINC5178830 ZINC	1.000	370.4 Da LogP -0.91 TPSA 105.1	✓ Ro5	✓ Clean	`OCCOCCOCCOCCOCCOCCOCCOCCO`
ZINC3269660 ZINC	0.824	254.2 Da LogP 2.45 TPSA 71.4	✓ Ro5	Alert	`O=C(O)c1ccc(C(=O)C(=O)c2ccccc2)cc1`
ZINC2504355 ZINC	0.778	226.2 Da LogP 2.62 TPSA 54.4	✓ Ro5	✓ Clean	`O=C(O)c1ccc(C(=O)c2ccccc2)cc1`
ZINC5463312 ZINC	0.778	234.1 Da LogP 1.28 TPSA 102.3	✓ Ro5	✓ Clean	`CCO[P@](=O)(O)O[P@](=O)(O)OCC`
ZINC44380814 ZINC	0.714	274.4 Da LogP 4.56 TPSA 20.2	✓ Ro5	✓ Clean	`OCCc1ccc(-c2ccc(-c3ccccc3)cc2)cc1`
ZINC5650786 ZINC	0.700	264.6 Da LogP 3.90 TPSA 44.8	✓ Ro5	✓ Clean	`CCOP(=O)(OCC)Oc1ccc(Cl)cc1`
ZINC115086873 ZINC	0.688	209.2 Da LogP -1.08 TPSA 83.2	✓ Ro5	✓ Clean	`NOCCOCCOCCOCCO`
ZINC137432264 ZINC	0.688	457.6 Da LogP -0.91 TPSA 129.3	1 viol.	✓ Clean	`NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO`
ZINC146143823 ZINC	0.688	237.3 Da LogP -1.00 TPSA 83.2	✓ Ro5	✓ Clean	`NCCOCCOCCOCCOCCO`
ZINC1542984442 ZINC	0.688	413.5 Da LogP -0.93 TPSA 120.1	✓ Ro5	✓ Clean	`NCCOCCOCCOCCOCCOCCOCCOCCOCCO`
ZINC1565503710 ZINC	0.688	254.3 Da LogP -0.03 TPSA 57.2	✓ Ro5	✓ Clean	`OCCOCCOCCOCCOCCS`
ZINC1580161 ZINC	0.688	208.3 Da LogP -0.33 TPSA 57.2	✓ Ro5	✓ Clean	`COCCOCCOCCOCCO`
ZINC16052118 ZINC	0.688	340.4 Da LogP -0.28 TPSA 84.8	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCOCCOCCO`
ZINC16052257 ZINC	0.688	384.5 Da LogP -0.26 TPSA 94.1	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCOCCOCCOCCO`
ZINC1672966 ZINC	0.688	210.2 Da LogP 2.75 TPSA 34.1	✓ Ro5	Alert	`O=C(C(=O)c1ccccc1)c1ccccc1`
ZINC1857792028 ZINC	0.688	430.6 Da LogP 0.04 TPSA 94.1	✓ Ro5	✓ Clean	`OCCOCCOCCOCCOCCOCCOCCOCCOCCS`
ZINC1857792057 ZINC	0.688	474.6 Da LogP 0.06 TPSA 103.3	1 viol.	✓ Clean	`OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCS`
ZINC230494776 ZINC	0.688	325.4 Da LogP -0.96 TPSA 101.6	✓ Ro5	✓ Clean	`NCCOCCOCCOCCOCCOCCOCCO`
ZINC34317654 ZINC	0.688	472.6 Da LogP -0.23 TPSA 112.5	1 viol.	✓ Clean	`COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO`
ZINC38917157 ZINC	0.688	210.3 Da LogP -0.04 TPSA 47.9	✓ Ro5	✓ Clean	`OCCOCCOCCOCCS`
ZINC44076059 ZINC	0.688	428.5 Da LogP -0.24 TPSA 103.3	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCOCCOCCOCCOCCO`
ZINC5210101 ZINC	0.688	252.3 Da LogP -0.31 TPSA 66.4	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCO`
ZINC5650743 ZINC	0.688	222.3 Da LogP 0.07 TPSA 57.2	✓ Ro5	✓ Clean	`CCOCCOCCOCCOCCO`
ZINC5997860 ZINC	0.688	296.4 Da LogP -0.29 TPSA 75.6	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCOCCO`
ZINC6403917 ZINC	0.688	354.4 Da LogP 0.11 TPSA 84.8	✓ Ro5	✓ Clean	`CCOCCOCCOCCOCCOCCOCCOCCO`
ZINC77271182 ZINC	0.688	281.3 Da LogP -0.98 TPSA 92.4	✓ Ro5	✓ Clean	`NCCOCCOCCOCCOCCOCCO`
ZINC83253921 ZINC	0.688	369.5 Da LogP -0.95 TPSA 110.9	✓ Ro5	✓ Clean	`NCCOCCOCCOCCOCCOCCOCCOCCO`
ZINC90741446 ZINC	0.688	386.5 Da LogP 0.02 TPSA 84.8	✓ Ro5	✓ Clean	`OCCOCCOCCOCCOCCOCCOCCOCCS`
ZINC90741447 ZINC	0.688	298.4 Da LogP -0.01 TPSA 66.4	✓ Ro5	✓ Clean	`OCCOCCOCCOCCOCCOCCS`
ZINC34057267 ZINC	0.684	274.3 Da LogP 4.72 TPSA 37.3	✓ Ro5	✓ Clean	`O=C(O)c1ccc(-c2ccc(-c3ccccc3)cc2)cc1`
ZINC1719905 ZINC	0.656	276.3 Da LogP 3.97 TPSA 44.8	✓ Ro5	✓ Clean	`CCOP(=O)(OCC)Oc1ccc(SC)cc1`
ZINC2521487 ZINC	0.656	308.3 Da LogP 2.65 TPSA 78.9	✓ Ro5	✓ Clean	`CCOP(=O)(OCC)Oc1ccc(S(C)(=O)=O)cc1`
ZINC2524676 ZINC	0.655	214.2 Da LogP 2.98 TPSA 35.5	✓ Ro5	✓ Clean	`COP(=O)(Cc1ccc(C)cc1)OC`
ZINC114185151 ZINC	0.647	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`
ZINC144169243 ZINC	0.647	281.3 Da LogP -1.37 TPSA 89.4	✓ Ro5	✓ Clean	`OCCOCCOCCNCCOCCOCCO`
ZINC205758716 ZINC	0.647	457.6 Da LogP -1.31 TPSA 126.3	1 viol.	✓ Clean	`OCCOCCOCCOCCOCCNCCOCCOCCOCCOCCO`
ZINC575441396 ZINC	0.647	369.5 Da LogP -1.34 TPSA 107.9	✓ Ro5	✓ Clean	`OCCOCCOCCOCCNCCOCCOCCOCCO`
ZINC15894699 ZINC	0.645	231.2 Da LogP 2.64 TPSA 57.7	✓ Ro5	✓ Clean	`CCOP(=O)(OCC)Oc1ccncc1`
ZINC1689475 ZINC	0.643	232.2 Da LogP 2.47 TPSA 54.0	✓ Ro5	✓ Clean	`COc1ccc(OP(=O)(OC)OC)cc1`
ZINC1681048 ZINC	0.636	253.2 Da LogP 3.32 TPSA 59.3	✓ Ro5	✓ Clean	`CCOP(=O)(Cc1ccc(C#N)cc1)OCC`
ZINC2560503 ZINC	0.636	234.4 Da LogP 4.34 TPSA 20.2	✓ Ro5	✓ Clean	`OCCCCCCCCCCc1ccccc1`
ZINC34522266 ZINC	0.636	242.3 Da LogP 3.76 TPSA 35.5	✓ Ro5	✓ Clean	`CCOP(=O)(Cc1cccc(C)c1)OCC`
ZINC4963964 ZINC	0.636	292.3 Da LogP 2.98 TPSA 61.8	✓ Ro5	✓ Clean	`CCOP(=O)(OCC)Oc1ccc([S@@](C)=O)cc1`
ZINC5650787 ZINC	0.636	292.3 Da LogP 2.98 TPSA 61.8	✓ Ro5	✓ Clean	`CCOP(=O)(OCC)Oc1ccc([S@](C)=O)cc1`

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.

Cross-references

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

Sequence

UniProt A0A0H3GSY9