KpATCC43816 Protein target profile

EAL domain protein

Accession: VK055_4767

Gene: AIK83295.1 3D evidence: AlphaFold DB model + ColabFold model Metabolism Not in network UniProt A0A0H3GRC6

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Length 723

Pocket druggability (P2Rank · AlphaFold DB model) 0.721

Direct ligand evidence 0 53 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

Independent pocket support: P2Rank + FPocket Both predictors report a high-scoring binding site (P2Rank 0.72, FPocket 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 0.72. 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: 1.0% of screened genomes Lower prevalence suggests narrower overlap with the screened gut microbiome.

Essentiality

Essential (DEG): N
DEG identity (%): 36.842 Higher values support similarity to known essential genes.

Structure confidence

ColabFold pLDDT: 88.19 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) 0.721

Structure A0A0H3GRC6

Pocket Pocket 1

Druggability (FPocket) 0.893

Structure A0A0H3GRC6

Pocket Pocket 35

ColabFold model

P2Rank 0.701 · Pocket 1

FPocket 0.741 · Pocket 11

Core conservation Accessory gene

Roary core

CoreCruncher accessory

Gut microbiome 47 / 4744 genomes with a hit

Prevalence 1.0%

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.

MLDKININIKKTLLAFIICLVAIPLARFISPQTIIDGNLIYIAWLPISVMFSVIFIFGRYAIAPLILAFAITNSFLIKLTLPQAFILLFCQLFAVFVSCAILRLMVGKRWRCGPTAKHMGARIFWGGFFAPVLLKITMYLAGQYFAFPLAITSYFGSMPLIYTVIDIQSLISAALIFTTFLYYPMRMIISPRYARRFWQQECLPWLAPQYRSFTLYWFIALAVILTLLCAPYQSEFIAGYLVPVIFIVYFIGISRIGHALLRISWSVSAFLLVVYNKNFLQGVQSEYSLSFVLSVLISFTICLFYMADIYARSDRNKRRWRSQAEEDPLTGLPNLRALESHLQSCPQQAICSLRIDNLDFLSRHYGLMMGVDCKRQIIRALQPLLGAADKVFQVPGSELILVLDGPEPSSRLNHMVAVLNHKKFSWHNQPLDLEFGAAWGRDDGQGEGLYQMLGQLSWLSEQAGSERRVLALDEEQDLVVDQTTEQVRLLMRVKQVLKDRALMLYAQPIQNPEGEGYHEILTRMRCGDSVIMPDRFIPLIVQFNLSQRFDMLVLETLFSMLHKHPGQRFSVNLLPATLMQKNSAGQIIALFQRYSVSPELITIEVTEEQAFSNADTSRQNLEALRAFGCAIAIDDFGTGYANYERLKHLQADIIKIDGCFVRDILTDPLDAIMVKSIVEMARAKQMSVVAEYVESEPQKARLLELGVNYLQGYLIGKPQPLGE

Functional annotations

Enzyme classification and Gene Ontology terms linked to this protein.

2 GO

Subcellular localization

Localization: CytoplasmicMembrane

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:0071111 Catalysis of the reaction: cyclic di-3',5'-guanylate + H2O = 5'-phosphoguanylyl(3'->5')guanosine + H+.

Sequence domains and features

Domain and signature matches imported from InterPro and related databases.

55 records

Show feature table

Start	End	DB	Term	Name
13	306	Pfam	PF05231	MASE1
13	306	InterPro	IPR007895	MASE1
103	122	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
39	58	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
38	57	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
29	37	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
231	235	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
161	183	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
12	23	Phobius	SIGNAL_PEPTIDE_H_REGION	Hydrophobic region of a signal peptide.
313	466	Gene3D	G3DSA:3.30.70.270	-
313	466	InterPro	IPR043128	Reverse transcriptase/Diguanylate cyclase domain
13	35	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
287	309	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
123	141	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
495	718	Pfam	PF00563	EAL domain
495	718	InterPro	IPR001633	EAL domain
236	252	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
62	79	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
485	723	SMART	SM00052	duf2_2
485	723	InterPro	IPR001633	EAL domain
82	104	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
329	444	SUPERFAMILY	SSF55073	Nucleotide cyclase
329	444	InterPro	IPR029787	Nucleotide cyclase
253	258	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
124	146	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
486	723	ProSiteProfiles	PS50883	EAL domain profile.
486	723	InterPro	IPR001633	EAL domain
491	723	CDD	cd01948	EAL
491	723	InterPro	IPR001633	EAL domain
142	160	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
259	275	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
474	723	Gene3D	G3DSA:3.20.20.450	EAL domain
474	723	InterPro	IPR035919	EAL domain superfamily
24	28	Phobius	SIGNAL_PEPTIDE_C_REGION	C-terminal region of a signal peptide.
284	721	PANTHER	PTHR33121	CYCLIC DI-GMP PHOSPHODIESTERASE PDEF
60	77	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
213	230	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
80	84	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
287	311	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
161	183	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
493	722	SUPERFAMILY	SSF141868	EAL domain-like
493	722	InterPro	IPR035919	EAL domain superfamily
85	102	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
236	253	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
276	286	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
326	432	Pfam	PF00990	Diguanylate cyclase, GGDEF domain
326	432	InterPro	IPR000160	GGDEF domain
184	212	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
1	11	Phobius	SIGNAL_PEPTIDE_N_REGION	N-terminal region of a signal peptide.
312	723	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
1	28	Phobius	SIGNAL_PEPTIDE	Signal peptide region
213	232	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
58	61	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
313	471	SMART	SM00267	duf1_3
313	471	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 · P2Rank

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

Pocket 1 P2Rank #1

0.721

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Surrounding area

Pocket 2 P2Rank #2

0.661

Likely same site as FPocket 2 1.4 Å 11 shared residues 92% of smaller site

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Surrounding area

Pocket 3 P2Rank #3

0.176

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Surrounding area

Pocket 4 P2Rank #4

0.142

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Surrounding area

Pocket 5 P2Rank #5

0.111

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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 #35

0.893

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Surrounding area

Pocket 2 FPocket #2

0.684

Likely same site as P2Rank 2 1.4 Å 11 shared residues 92% of smaller site

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Surrounding area

Pocket 3 FPocket #24

0.387

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Surrounding area

Pocket 4 FPocket #65

0.208

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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

0.701

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Surrounding area

Pocket 2 P2Rank #2

0.673

Likely same site as FPocket 2 1.7 Å 12 shared residues 92% of smaller site

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Surrounding area

Pocket 3 P2Rank #3

0.508

Likely same site as FPocket 1 0.5 Å 15 shared residues 94% of smaller site

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Surrounding area

Pocket 4 P2Rank #4

0.335

Likely same site as FPocket 11 3.7 Å 12 shared residues 100% of smaller site

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Surrounding area

Pocket 5 P2Rank #5

0.095

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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 #11

0.741 Unusual size

Likely same site as P2Rank 4 3.7 Å 12 shared residues 100% of smaller site

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Surrounding area

Pocket 2 FPocket #2

0.68

Likely same site as P2Rank 2 1.7 Å 12 shared residues 92% of smaller site

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Surrounding area

Pocket 3 FPocket #1

0.491

Likely same site as P2Rank 3 0.5 Å 15 shared residues 94% of smaller site

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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_A0A0H3GRC6	AlphaFold DB	—	—	full sequence	—	Viewing
ColabFold VK055_4767	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.

53 records

Chemistry signal

Structural and bioactivity evidence are both available for this target.

Direct evidence 0 same-protein records

Transferred evidence 3 records from similar proteins

Structural ligands 1 0 loaded crystals

Measured bioactivity 2 direct and transferred ChEMBL records

Proposed compounds 50 similarity-based ZINC candidates

Best available ligand signal

C2E PDB via homolog 690.4 Da · LogP -3.05 · TPSA 349.6 Open detail RCSB PDB

CHEMBL2398348 ChEMBL via homolog · pchembl 7.70 (~20.0 nM) Detail ChEMBL

CHEMBL2398349 ChEMBL via homolog · pchembl 6.14 (~724.4 nM) Detail ChEMBL

ZINC12501894 ZINC proposed compound · Tanimoto 1.000 Detail ZINC

ZINC33494013 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
C2E RCSB PDB	4RNH	Q9HVI8	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…`

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
CHEMBL2398348 ChEMBL	Q9HX69	7.70 ~20.0 nM	658.4 Da LogP -0.99 TPSA 309.2	3 viol.	✓ Clean	`Nc1nc2c(ncn2[C@H]2C[C@@H]3OP(=O)(O)OC[C@H]4O[C@…`
CHEMBL2398349 ChEMBL	Q9HX69	6.14 ~724.4 nM	694.4 Da LogP -1.09 TPSA 309.2	3 viol.	✓ Clean	`Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(=O)(O)O[C@H]4[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
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]…`
ZINC4095503 ZINC	0.746	330.2 Da LogP -1.11 TPSA 148.8	✓ Ro5	✓ Clean	`O=c1[nH]cnc2c1ncn2[C@@H]1O[C@@H]2CO[P@](=O)(O)O…`
ZINC4533542 ZINC	0.746	330.2 Da LogP -1.11 TPSA 148.8	✓ Ro5	✓ Clean	`O=c1[nH]cnc2c1ncn2[C@H]1O[C@H]2CO[P@](=O)(O)O[C…`
ZINC4533545 ZINC	0.746	330.2 Da LogP -1.11 TPSA 148.8	✓ Ro5	✓ Clean	`O=c1[nH]cnc2c1ncn2[C@H]1O[C@H]2CO[P@](=O)(O)O[C…`
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@…`
ZINC13515981 ZINC	0.701	415.3 Da LogP -0.37 TPSA 177.9	✓ Ro5	✓ Clean	`CCCC(=O)Nc1nc2c(ncn2[C@@H]2O[C@@H]3CO[P@](=O)(O…`
ZINC25757995 ZINC	0.689	346.2 Da LogP -1.81 TPSA 168.8	✓ Ro5	✓ Clean	`O=c1[nH]c(=O)c2ncn([C@H]3O[C@H]4CO[P@](=O)(O)O[…`
ZINC25757999 ZINC	0.689	346.2 Da LogP -1.81 TPSA 168.8	✓ Ro5	✓ Clean	`O=c1[nH]c(=O)c2ncn([C@H]3O[C@H]4CO[P@@](=O)(O)O…`
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…`
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@…`
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[…`
ZINC101148330 ZINC	0.634	445.3 Da LogP 0.81 TPSA 153.2	✓ Ro5	✓ Clean	`O=c1c2ncn([C@@H]3O[C@@H]4CO[P@](=O)(O)O[C@H]4[C…`
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]…`
ZINC25757703 ZINC	0.609	330.2 Da LogP -1.11 TPSA 148.8	✓ Ro5	✓ Clean	`O=c1nc[nH]c2c1ncn2[C@H]1O[C@H]2CO[P@](=O)(O)O[C…`
ZINC25757707 ZINC	0.609	330.2 Da LogP -1.11 TPSA 148.8	✓ Ro5	✓ Clean	`O=c1nc[nH]c2c1ncn2[C@H]1O[C@H]2CO[P@](=O)(O)O[C…`

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 A0A0H3GRC6

Chemistry

ChEMBL CHEMBL2398348 ChEMBL CHEMBL2398349