Protein target profile

VK055_0020

diguanylate cyclase domain protein

Genome: KpATCC43816 Gene: AIK78651.1 3D evidence: AlphaFold DB model + ColabFold model Metabolism 1 reaction UniProt A0A6A8EJI3

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Length 559

Pocket druggability 0.595

Metabolic reactions 1

Chokepoint Yes

Direct ligand evidence 0 54 total records

Functional annotation 1 EC 7 GO

Target summary

Strong target candidate with converging metabolic, structural and chemical evidence.

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

Main supporting evidence

Metabolic bottleneck Catalyzes a reaction that is the only producer or consumer of a metabolite in the imported metabolic model. Central metabolic position More central than 89.0% of genes in this genome. No similar human protein detected The current BLAST sequence screen did not find a significant human match, lowering apparent off-target risk. Core gene across strains Marked as conserved by both pan-genome tools: Roary and CoreCruncher. Review the complete evidence below

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: 0.7% of screened genomes Lower prevalence suggests narrower overlap with the screened gut microbiome.

Essentiality

Essential (DEG): N
DEG identity (%): 36.683 Higher values support similarity to known essential genes.

Localization

Localization: CytoplasmicMembrane

Structure confidence

ColabFold pLDDT: 87.5 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 0.595

Structure A0A6A8EJI3

Pocket Pocket 3

P2Rank 0.352

Structure A0A6A8EJI3

Pocket Pocket 1

ColabFold model

FPocket 0.705 · Pocket 1

P2Rank 0.241 · Pocket 1

Core conservation Conserved core gene

Roary core

CoreCruncher core

Gut microbiome 35 / 4744 genomes with a hit

Prevalence 0.7%

Cross-references

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

Sequence

UniProt A0A6A8EJI3

Pathways

KEGG R08057 BioCyc RXN0-5359

Metabolic context

Reactions catalyzed, pathway membership, and centrality in the genome-scale metabolic network.

Explore metabolic network

Attractive metabolic target: catalyzes a producing chokepoint reaction, more central than 89.0% of genes in this genome, no human homolog detected.

Relative network centrality 89.0% more central than 89.0% of genes in this genome

Chokepoint Chokepoint gene

Imported from KpATCC43816.sbml · 2026-07-09

Sequence

Primary amino-acid sequence viewer.

MDKPLRLKLKKCYHLARPAHVVNACFIAVLFFSTLLIWREINVLEEAYVANQRNNLANVAHEMDGLLQFNIDRMMFFRHGMQAALEQPLDIDVLRKASQRYLSQRHQQAWRVALPNRRTLPVFGISGSVAGHNPILLVDDPLAADELMATLELGYLLNLTQHDRDFAERMQYISRSGFFTSTLPLRDESQVITHYSQALGAPWFTRQTQRNNPGRGVIWQTFPDDDPQLEEQVVTASIPLDFAGYWRGVLAMDFSVSEIKAFLVSAMQGGQEGEYQLYDSHLNLLASSAPGNVLTLLSPREQELLSRAFVHDNQGGLRLLTRYISWAKLRNFDGVLLRIHTLREGVRGNFGTITIALTLMWVLFTLMLLLSWLVIRRMVRNMSVLQTSLEWQAWHDALTRLLNRGALFEQAMAVASDCQRSGRPLAVIQLDLDHFKHINDRYGHQAGDRVLSMVASTLSSAVRQGDLLGRVGGEEFCIVMPNTTLQEAAAVAERLRQRIQGREVFLHNNVTLRVSASLGVSASEERGEYQFEALQSVADGRLYLAKQNGRNQVCFRSAA

Functional annotations

Enzyme classification and Gene Ontology terms linked to this protein.

1 EC 7 GO

Enzyme Commission (EC)

2.7.7.65

Gene Ontology (GO)

GO:0005886 The membrane surrounding a cell that separates the cell from its external environment. It consists of a phospholipid bilayer and associated proteins.
GO:0052621 Catalysis of the reaction: 2 GTP = cyclic di-3',5'-guanylate + 2 diphosphate + 2 H+.
GO:0005525 Binding to GTP, guanosine triphosphate.
GO:0046872 Binding to a metal ion.
GO:0043709 The attachment of a cell to a solid substrate, via cell adhesion molecules, during the formation of a biofilm composed of microorganisms of the same species.
GO:0030244 The chemical reactions and pathways resulting in the formation of cellulose, a linear beta1-4 glucan of molecular mass 50-400 kDa with the pyranose units in the -4C1 conformation.
GO:1902201 Any process that stops, prevents or reduces the frequency, rate or extent of bacterial-type flagellum-dependent cell motility.

Sequence domains and features

Domain and signature matches imported from InterPro and related databases.

25 records

Show feature table

Start	End	DB	Term	Name
350	375	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
353	375	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
21	38	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
389	554	NCBIfam	TIGR00254	diguanylate cyclase (GGDEF) domain
389	554	InterPro	IPR000160	GGDEF domain
21	38	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
395	554	CDD	cd01949	GGDEF
395	554	InterPro	IPR000160	GGDEF domain
393	552	Pfam	PF00990	Diguanylate cyclase, GGDEF domain
393	552	InterPro	IPR000160	GGDEF domain
254	555	PANTHER	PTHR45138	REGULATORY COMPONENTS OF SENSORY TRANSDUCTION SYSTEM
1	20	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
388	557	FunFam	G3DSA:3.30.70.270:FF:000001	Diguanylate cyclase domain protein
37	222	Pfam	PF17151	Periplasmic sensor domain
37	222	InterPro	IPR033416	Periplasmic sensor domain CHASE7
376	559	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
39	349	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
398	556	SUPERFAMILY	SSF55073	Nucleotide cyclase
398	556	InterPro	IPR029787	Nucleotide cyclase
423	558	ProSiteProfiles	PS50887	GGDEF domain profile.
423	558	InterPro	IPR000160	GGDEF domain
380	557	Gene3D	G3DSA:3.30.70.270	-
380	557	InterPro	IPR043128	Reverse transcriptase/Diguanylate cyclase domain
382	556	SMART	SM00267	duf1_3
382	556	InterPro	IPR000160	GGDEF domain

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 #3

0.595

Likely same site as P2Rank 3 1.4 Å 13 shared residues 100% of smaller site

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Surrounding area

Site 2 FPocket #46

0.293

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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

0.352

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Surrounding area

Site 2 P2Rank #2

0.223

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Surrounding area

Site 3 P2Rank #3

0.16

Likely same site as FPocket 3 1.4 Å 13 shared residues 100% of smaller site

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Surrounding area

Site 4 P2Rank #4

0.1

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Surrounding area

Site 5 P2Rank #5

0.03

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Surrounding area

Binding pockets · FPocket

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

Site 1 FPocket #1

0.705

Likely same site as P2Rank 1 1.1 Å 14 shared residues 100% of smaller site

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Surrounding area

Site 2 FPocket #4

0.466

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Surrounding area

Site 3 FPocket #45

0.23

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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

0.241

Likely same site as FPocket 1 1.1 Å 14 shared residues 100% of smaller site

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Surrounding area

Site 2 P2Rank #2

0.127

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Surrounding area

Site 3 P2Rank #3

0.104

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Surrounding area

Site 4 P2Rank #4

0.101

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Surrounding area

Site 5 P2Rank #5

0.009

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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_A0A6A8EJI3	AlphaFold DB	—	—	full sequence	—	Viewing
ColabFold VK055_0020	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.

54 records

Chemistry signal

Structural ligand evidence is available for this target.

Direct evidence 0 same-protein records

Transferred evidence 4 records from similar proteins

Structural ligands 4 0 loaded crystals

Measured bioactivity 0 direct and transferred ChEMBL records

Proposed compounds 50 similarity-based ZINC candidates

Best available ligand signal

BEF PDB via homolog 66.0 Da · LogP 0.88 · TPSA 0.0 Open detail RCSB PDB

BEZ PDB via homolog Detail RCSB PDB

C2E PDB via homolog Detail RCSB PDB

GAV PDB via homolog Detail RCSB PDB

ZINC12501894 ZINC proposed compound · Tanimoto 1.000 Detail ZINC

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
BEF RCSB PDB	2V0N	B8GZM2	66.0 Da LogP 0.88 TPSA 0.0	✓ Ro5	✓ Clean	`[Be-](F)(F)F`
BEZ RCSB PDB	4ZVC	P0AA89	122.1 Da LogP 1.38 TPSA 37.3	✓ Ro5	✓ Clean	`c1ccc(cc1)C(=O)O`
C2E RCSB PDB	3IGN	A1U3W3	690.4 Da LogP -3.05 TPSA 349.6	3 viol.	✓ Clean	`c1nc2c(n1[C@H]3[C@@H]([C@H]4[C@H](O3)CO[P@@](=O…`
GAV RCSB PDB	2V0N	B8GZM2	539.2 Da LogP -1.40 TPSA 278.9	3 viol.	✓ Clean	`c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=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
ZINC12501894 ZINC	1.000	345.2 Da LogP -1.52 TPSA 174.8	✓ Ro5	✓ Clean	`Nc1nc2c(ncn2[C@@H]2O[C@@H]3CO[P@](=O)(O)O[C@@H]…`
ZINC33494013 ZINC	1.000	345.2 Da LogP -1.52 TPSA 174.8	✓ Ro5	✓ Clean	`Nc1nc2c(ncn2[C@@H]2O[C@@H]3CO[P@](=O)(O)O[C@@H]…`
ZINC4095501 ZINC	1.000	345.2 Da LogP -1.52 TPSA 174.8	✓ Ro5	✓ Clean	`Nc1nc2c(ncn2[C@@H]2O[C@@H]3CO[P@](=O)(O)O[C@H]3…`
ZINC88465990 ZINC	1.000	345.2 Da LogP -1.52 TPSA 174.8	✓ Ro5	✓ Clean	`Nc1nc2c(ncn2[C@@H]2O[C@@H]3CO[P@@](=O)(O)O[C@H]…`
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`
ZINC28711394 ZINC	0.706	415.3 Da LogP -0.17 TPSA 180.9	1 viol.	✓ Clean	`CCCC(=O)O[C@@H]1[C@@H]2O[P@](=O)(O)OC[C@H]2O[C@…`
ZINC4095873 ZINC	0.689	329.2 Da LogP -0.49 TPSA 154.6	✓ Ro5	✓ Clean	`Nc1nc2c(ncn2[C@H]2C[C@@H]3O[P@@](=O)(O)OC[C@H]3…`
ZINC1672966 ZINC	0.688	210.2 Da LogP 2.75 TPSA 34.1	✓ Ro5	Alert	`O=C(C(=O)c1ccccc1)c1ccccc1`
ZINC34057267 ZINC	0.684	274.3 Da LogP 4.72 TPSA 37.3	✓ Ro5	✓ Clean	`O=C(O)c1ccc(-c2ccc(-c3ccccc3)cc2)cc1`
ZINC2390993 ZINC	0.683	424.1 Da LogP -0.76 TPSA 174.8	✓ Ro5	✓ Clean	`Nc1nc2c(nc(Br)n2[C@H]2O[C@@H]3CO[P@@](=O)(O)O[C…`
ZINC34046802 ZINC	0.683	424.1 Da LogP -0.76 TPSA 174.8	✓ Ro5	✓ Clean	`Nc1nc2c(nc(Br)n2[C@@H]2O[C@H]3CO[P@@](=O)(O)O[C…`
ZINC3871269 ZINC	0.683	424.1 Da LogP -0.76 TPSA 174.8	✓ Ro5	✓ Clean	`Nc1nc2c(nc(Br)n2[C@@H]2O[C@@H]3CO[P@@](=O)(O)O[…`
ZINC3871271 ZINC	0.683	424.1 Da LogP -0.76 TPSA 174.8	✓ Ro5	✓ Clean	`Nc1nc2c(nc(Br)n2[C@@H]2O[C@@H]3CO[P@@](=O)(O)O[…`
ZINC4475080 ZINC	0.683	424.1 Da LogP -0.76 TPSA 174.8	✓ Ro5	✓ Clean	`Nc1nc2c(nc(Br)n2[C@@H]2O[C@@H]3CO[P@@](=O)(O)O[…`
ZINC4654944 ZINC	0.683	424.1 Da LogP -0.76 TPSA 174.8	✓ Ro5	✓ Clean	`Nc1nc2c(nc(Br)n2[C@@H]2O[C@@H]3CO[P@@](=O)(O)O[…`
ZINC12502230 ZINC	0.672	329.2 Da LogP -0.82 TPSA 154.8	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2CO[P@](=O)(O)O[C@@…`
ZINC3581269 ZINC	0.672	329.2 Da LogP -0.82 TPSA 154.8	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2CO[P@](=O)(O)O[C@H…`
ZINC3869448 ZINC	0.672	329.2 Da LogP -0.82 TPSA 154.8	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@H]2CO[P@](=O)(O)O[C@@H]…`
ZINC3869449 ZINC	0.672	329.2 Da LogP -0.82 TPSA 154.8	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H]2CO[P@](=O)(O)O[C@@H…`
ZINC3869450 ZINC	0.672	329.2 Da LogP -0.82 TPSA 154.8	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@H]2CO[P@](=O)(O)O[C@@H]…`
ZINC3869451 ZINC	0.672	329.2 Da LogP -0.82 TPSA 154.8	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H]2CO[P@](=O)(O)O[C@@H…`
ZINC3873977 ZINC	0.672	329.2 Da LogP -0.82 TPSA 154.8	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2CO[P@](=O)(O)O[C@H…`
ZINC4245698 ZINC	0.672	329.2 Da LogP -0.82 TPSA 154.8	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2CO[P@](=O)(O)O[C@@…`
ZINC28966567 ZINC	0.671	478.4 Da LogP 0.38 TPSA 192.9	1 viol.	✓ Clean	`CNc1ccccc1C(=O)O[C@@H]1[C@@H]2O[P@](=O)(O)OC[C@…`
ZINC5080458 ZINC	0.656	323.3 Da LogP -0.89 TPSA 137.5	✓ Ro5	✓ Clean	`CC1(C)OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(N)nc43)[…`
ZINC5080460 ZINC	0.656	323.3 Da LogP -0.89 TPSA 137.5	✓ Ro5	✓ Clean	`CC1(C)OC[C@@H]2O[C@@H](n3cnc4c(=O)[nH]c(N)nc43)…`
ZINC5080462 ZINC	0.656	323.3 Da LogP -0.89 TPSA 137.5	✓ Ro5	✓ Clean	`CC1(C)OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(N)nc43)[…`
ZINC5080463 ZINC	0.656	323.3 Da LogP -0.89 TPSA 137.5	✓ Ro5	✓ Clean	`CC1(C)OC[C@@H]2O[C@@H](n3cnc4c(=O)[nH]c(N)nc43)…`
ZINC38580931 ZINC	0.651	345.2 Da LogP -1.58 TPSA 168.9	✓ Ro5	✓ Clean	`Nc1c2ncn([C@@H]3O[C@@H]4CO[P@](=O)(O)O[C@H]4[C@…`
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`
ZINC1590838 ZINC	0.647	342.4 Da LogP 3.82 TPSA 68.3	✓ Ro5	Alert	`O=C(C(=O)c1ccc(C(=O)C(=O)c2ccccc2)cc1)c1ccccc1`
ZINC16133932 ZINC	0.647	474.5 Da LogP 4.88 TPSA 102.4	✓ Ro5	Alert	`O=C(C(=O)c1ccc(C(=O)C(=O)c2ccc(C(=O)C(=O)c3cccc…`
ZINC1530371 ZINC	0.645	345.2 Da LogP -1.52 TPSA 174.8	✓ Ro5	✓ Clean	`Nc1nc2c(ncn2[C@H]2O[C@@H](CO)[C@H]3O[P@](=O)(O)…`
ZINC4097050 ZINC	0.645	345.2 Da LogP -1.52 TPSA 174.8	✓ Ro5	✓ Clean	`Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@H]3O[P@](=O)(O)…`
ZINC4545949 ZINC	0.645	345.2 Da LogP -1.52 TPSA 174.8	✓ Ro5	✓ Clean	`Nc1nc2c(ncn2[C@H]2O[C@@H](CO)[C@H]3O[P@](=O)(O)…`
ZINC4545950 ZINC	0.645	345.2 Da LogP -1.52 TPSA 174.8	✓ Ro5	✓ Clean	`Nc1nc2c(ncn2[C@@H]2O[C@@H](CO)[C@H]3O[P@](=O)(O…`
ZINC4545951 ZINC	0.645	345.2 Da LogP -1.52 TPSA 174.8	✓ Ro5	✓ Clean	`Nc1nc2c(ncn2[C@@H]2O[C@@H](CO)[C@H]3O[P@](=O)(O…`
ZINC35793709 ZINC	0.642	390.2 Da LogP -1.62 TPSA 217.9	1 viol.	✓ Clean	`Nc1nc2c(nc([N+](=O)[O-])n2[C@@H]2O[C@@H]3CO[P@@…`
ZINC25757988 ZINC	0.641	346.2 Da LogP -1.40 TPSA 169.0	✓ Ro5	✓ Clean	`O=c1nc(O)[nH]c2c1ncn2[C@H]1O[C@H]2CO[P@@](=O)(O…`
ZINC25757992 ZINC	0.641	346.2 Da LogP -1.40 TPSA 169.0	✓ Ro5	✓ Clean	`O=c1nc(O)[nH]c2c1ncn2[C@H]1O[C@H]2CO[P@@](=O)(O…`
ZINC38581024 ZINC	0.641	346.2 Da LogP -1.40 TPSA 169.0	✓ Ro5	✓ Clean	`O=c1nc(O)[nH]c2c1ncn2[C@@H]1O[C@@H]2CO[P@](=O)(…`
ZINC38580933 ZINC	0.635	329.2 Da LogP -0.82 TPSA 154.8	✓ Ro5	✓ Clean	`Nc1ncc2ncn([C@@H]3O[C@@H]4CO[P@](=O)(O)O[C@H]4[…`
ZINC17142115 ZINC	0.613	320.2 Da LogP -1.66 TPSA 172.2	✓ Ro5	✓ Clean	`NC(=O)c1ncn([C@@H]2O[C@@H]3CO[P@](=O)(O)O[C@@H]…`
ZINC22047759 ZINC	0.613	320.2 Da LogP -1.66 TPSA 172.2	✓ Ro5	✓ Clean	`NC(=O)c1ncn([C@@H]2O[C@@H]3CO[P@](=O)(O)O[C@H]3…`
ZINC255997527 ZINC	0.613	320.2 Da LogP -1.66 TPSA 172.2	✓ Ro5	✓ Clean	`NC(=O)c1ncn([C@@H]2O[C@@H]3CO[P@](=O)(O)O[C@H]3…`
ZINC33650193 ZINC	0.613	320.2 Da LogP -1.66 TPSA 172.2	✓ Ro5	✓ Clean	`NC(=O)c1ncn([C@@H]2O[C@H]3CO[P@](=O)(O)O[C@H]3[…`
ZINC33650194 ZINC	0.613	320.2 Da LogP -1.66 TPSA 172.2	✓ Ro5	✓ Clean	`NC(=O)c1ncn([C@@H]2O[C@@H]3CO[P@](=O)(O)O[C@@H]…`
ZINC1640789 ZINC	0.611	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	0.611	270.2 Da LogP 2.31 TPSA 91.7	✓ Ro5	✓ Clean	`O=C(O)c1ccc(C(=O)c2ccc(C(=O)O)cc2)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.