KpATCC43816 Protein target profile

response regulator

Accession: VK055_4881

Gene: AIK83408.1 3D evidence: ColabFold model Metabolism Not in network

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Length 966

Pocket druggability (P2Rank · ColabFold model) 0.714

Direct ligand evidence 0 57 total records

Functional annotation 0 EC 10 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

Independent pocket support: P2Rank + FPocket Both predictors report a high-scoring binding site (P2Rank 0.71, FPocket 0.78). 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. No similar gut-microbiome protein detected The current microbiome screen did not find a significant match in the screened reference genomes. Strong predicted binding pocket FPocket selected-pocket score 0.78. This is a computational pocket signal, not binding validation. Review the complete evidence below

Risks to review

Mixed conservation Core/accessory calls are not fully concordant.

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: 0.0% of screened genomes Lower prevalence suggests narrower overlap with the screened gut microbiome.

Essentiality

Essential (DEG): N
DEG identity (%): 47.414 Higher values support similarity to known essential genes.

Structure confidence

ColabFold pLDDT: 82.12 0-100 confidence; >70 supports local structural interpretation.

Binding-site evidence

ColabFold / curated 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) 0.714

Structure CB_VK055_4881

Pocket Pocket 1

Druggability (FPocket) 0.777

Structure CB_VK055_4881

Pocket Pocket 78

ColabFold model

P2Rank 0.714 · Pocket 1

FPocket 0.777 · Pocket 78

Core conservation Accessory gene

Roary accessory

CoreCruncher accessory

Gut microbiome 0 / 4744 genomes with a hit

Prevalence 0.0%

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.

MHWLKRIYPRRLRNQMILMAILMVIVPTLSIGYIVETEGRSAVLSEKEKKLSAVVHLLDEALGERFSQHSQLSRAERIRMLNAELSPVTERITHAFPGIGAGYYNKALDAIITYAPSALYQNNVGVTIAADHPGREVMRANAPRVFSGRQVRGDILNSMIPIARHGEVLGYIWANELTEDIRQQAWKMDVRIIAVLAAGLISSLLLIVLFSRRLSANIDIITDGLPTLAQKIPAQLPDLPGELGQISRSVNALAQTLRETKTLNDLIIDNAADGVIAIDREGNVTTMNPAAEVITGYKLDELVGQPYATLFANTHFYSPVLDTLAHGTEHLAQEVSFPGRDRTIEISVTTSRIHNANGELIGALVIFSDLTARKEAQRRLAQTERLATLGELMAGVAHEVRNPLTAIRGYVQIIRQQTTLPVHQEYLSVVLNEIDSINKVIQQLLDFSRPRQSQWQQVQLKALIEEALILVQTSGVQARIDFSTQFDAELPAIVADRELLKQVLLNLLINAVQAIGARGEIRIRTWRDTSTHLALTIEDNGCGIDSDVQKKIFDPFFTTKASGTGLGLALSQRIINAQQPRIPIILMTAYAEVETAVEALRSGAFDYVIKPFDLDELNLLIQRALQLQAMKQEIRSLHQALSTSWQWGHILTNSPRMMDICKDTAKIALSQASVLICGESGTGKELIARAIHYNSRRANGPFIKINCAALPESLLESELFGHEKGAFTGAQTQRQGLFERAHQGTLLLDEIGEMPLVLQAKLLRILQEREFERIGGQQTIQVDIRIVAATNRDLAAMVKEGTFREDLFYRLNVIHLLLPPLRERREDIALLANHFLQKFSAENQRDMIEIDPAAMSRLTAWPWPGNIRELSNVIERAVVMSTGAVIFAEDLPAPFRQPVSKGGEVKAAQPGERNLKEEIKREERRIIMEVLEQQEGNRTRSALMLGISRRALMYKLQEYGIDPAGL

Functional annotations

Enzyme classification and Gene Ontology terms linked to this protein.

10 GO

Subcellular localization

Localization: CytoplasmicMembrane

Gene Ontology (GO)

GO:0043565 Binding to DNA of a specific nucleotide composition, e.g. GC-rich DNA binding, or with a specific sequence motif or type of DNA e.g. promotor binding or rDNA binding.
GO:0005524 Binding to ATP, adenosine 5'-triphosphate, a universally important coenzyme and enzyme regulator.
GO:0016772 Catalysis of the transfer of a phosphorus-containing group from one compound (donor) to another (acceptor).
GO:0008134 Binding to a transcription factor, a protein required to initiate or regulate transcription.
GO:0000155 Catalysis of the phosphorylation of a histidine residue in response to detection of an extracellular signal such as a chemical ligand or change in environment, to initiate a change in cell state or activity. The two-component sensor is a histidine kinase that autophosphorylates a histidine residue in its active site. The phosphate is then transferred to an aspartate residue in a downstream response regulator, to trigger a response.
GO:0007165 The cellular process in which a signal is conveyed to trigger a change in the activity or state of a cell. Signal transduction begins with reception of a signal (e.g. a ligand binding to a receptor or receptor activation by a stimulus such as light), or for signal transduction in the absence of ligand, signal-withdrawal or the activity of a constitutively active receptor. Signal transduction ends with regulation of a downstream cellular process, e.g. regulation of transcription or regulation of a metabolic process. Signal transduction covers signaling from receptors located on the surface of the cell and signaling via molecules located within the cell. For signaling between cells, signal transduction is restricted to events at and within the receiving cell.
GO:0000160 A conserved series of molecular signals found in prokaryotes and eukaryotes; involves autophosphorylation of a histidine kinase and the transfer of the phosphate group to an aspartate that then acts as a phospho-donor to response regulator proteins.
GO:0006355 Any process that modulates the frequency, rate or extent of cellular DNA-templated transcription.
GO:0016310 The process of introducing a phosphate group into a molecule, usually with the formation of a phosphoric ester, a phosphoric anhydride or a phosphoric amide.
GO:0016887 Catalysis of the reaction: ATP + H2O = ADP + H+ phosphate. ATP hydrolysis is used in some reactions as an energy source, for example to catalyze a reaction or drive transport against a concentration gradient.

Sequence domains and features

Domain and signature matches imported from InterPro and related databases.

84 records

Show feature table

Start	End	DB	Term	Name
379	452	SUPERFAMILY	SSF47384	Homodimeric domain of signal transducing histidine kinase
379	452	InterPro	IPR036097	Signal transduction histidine kinase, dimerisation/phosphoacceptor domain superfamily
389	450	Pfam	PF00512	His Kinase A (phospho-acceptor) domain
389	450	InterPro	IPR003661	Signal transduction histidine kinase, dimerisation/phosphoacceptor domain
265	369	Pfam	PF00989	PAS fold
265	369	InterPro	IPR013767	PAS fold
388	453	SMART	SM00388	HisKA_10
388	453	InterPro	IPR003661	Signal transduction histidine kinase, dimerisation/phosphoacceptor domain
567	619	Pfam	PF00072	Response regulator receiver domain
567	619	InterPro	IPR001789	Signal transduction response regulator, receiver domain
260	305	ProSiteProfiles	PS50112	PAS repeat profile.
260	305	InterPro	IPR000014	PAS domain
638	820	Gene3D	G3DSA:3.40.50.300	-
638	820	InterPro	IPR027417	P-loop containing nucleoside triphosphate hydrolase
211	966	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
653	892	SUPERFAMILY	SSF52540	P-loop containing nucleoside triphosphate hydrolases
653	892	InterPro	IPR027417	P-loop containing nucleoside triphosphate hydrolase
395	584	ProSiteProfiles	PS50109	Histidine kinase domain profile.
395	584	InterPro	IPR005467	Histidine kinase domain
491	625	ProSiteProfiles	PS50110	Response regulatory domain profile.
491	625	InterPro	IPR001789	Signal transduction response regulator, receiver domain
821	893	FunFam	G3DSA:1.10.8.60:FF:000014	DNA-binding transcriptional regulator NtrC
821	887	Gene3D	G3DSA:1.10.8.60	-
496	576	Pfam	PF02518	Histidine kinase-, DNA gyrase B-, and HSP90-like ATPase
496	576	InterPro	IPR003594	Histidine kinase/HSP90-like ATPase
271	370	CDD	cd00130	PAS
271	370	InterPro	IPR000014	PAS domain
454	585	Gene3D	G3DSA:3.30.565.10	-
454	585	InterPro	IPR036890	Histidine kinase/HSP90-like ATPase superfamily
373	453	Gene3D	G3DSA:1.10.287.130	-
192	210	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
15	37	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
326	382	ProSiteProfiles	PS50113	PAC domain profile.
326	382	InterPro	IPR000700	PAS-associated, C-terminal
490	621	SMART	SM00448	REC_2
490	621	InterPro	IPR001789	Signal transduction response regulator, receiver domain
386	449	CDD	cd00082	HisKA
386	449	InterPro	IPR003661	Signal transduction histidine kinase, dimerisation/phosphoacceptor domain
670	820	CDD	cd00009	AAA
192	211	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
36	191	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
651	816	Pfam	PF00158	Sigma-54 interaction domain
651	816	InterPro	IPR002078	RNA polymerase sigma factor 54 interaction domain
250	371	Gene3D	G3DSA:3.30.450.20	PAS domain
253	367	SUPERFAMILY	SSF55785	PYP-like sensor domain (PAS domain)
253	367	InterPro	IPR035965	PAS domain superfamily
572	641	SUPERFAMILY	SSF52172	CheY-like
572	641	InterPro	IPR011006	CheY-like superfamily
888	963	Gene3D	G3DSA:1.10.10.60	-
262	329	SMART	SM00091	pas_2
262	329	InterPro	IPR000014	PAS domain
265	380	NCBIfam	TIGR00229	PAS domain S-box protein
265	380	InterPro	IPR000014	PAS domain
925	942	PRINTS	PR01590	FIS bacterial regulatory protein HTH signature
925	942	InterPro	IPR002197	DNA binding HTH domain, Fis-type
942	962	PRINTS	PR01590	FIS bacterial regulatory protein HTH signature
942	962	InterPro	IPR002197	DNA binding HTH domain, Fis-type
443	582	SUPERFAMILY	SSF55874	ATPase domain of HSP90 chaperone/DNA topoisomerase II/histidine kinase
443	582	InterPro	IPR036890	Histidine kinase/HSP90-like ATPase superfamily
591	626	Gene3D	G3DSA:6.10.250.690	-
1	15	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
16	35	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
923	959	Pfam	PF02954	Bacterial regulatory protein, Fis family
923	959	InterPro	IPR002197	DNA binding HTH domain, Fis-type
674	687	ProSitePatterns	PS00675	Sigma-54 interaction domain ATP-binding region A signature.
674	687	InterPro	IPR025662	Sigma-54 interaction domain, ATP-binding site 1
863	872	ProSitePatterns	PS00688	Sigma-54 interaction domain C-terminal part signature.
863	872	InterPro	IPR025944	Sigma-54 interaction domain, conserved site
495	601	SMART	SM00387	HKATPase_4
495	601	InterPro	IPR003594	Histidine kinase/HSP90-like ATPase
650	879	ProSiteProfiles	PS50045	Sigma-54 interaction domain profile.
650	879	InterPro	IPR002078	RNA polymerase sigma factor 54 interaction domain
643	820	FunFam	G3DSA:3.40.50.300:FF:000006	DNA-binding transcriptional regulator NtrC
670	813	SMART	SM00382	AAA_5
670	813	InterPro	IPR003593	AAA+ ATPase domain
533	547	PRINTS	PR00344	Bacterial sensor protein C-terminal signature
533	547	InterPro	IPR004358	Signal transduction histidine kinase-related protein, C-terminal
551	561	PRINTS	PR00344	Bacterial sensor protein C-terminal signature
551	561	InterPro	IPR004358	Signal transduction histidine kinase-related protein, C-terminal
562	580	PRINTS	PR00344	Bacterial sensor protein C-terminal signature
562	580	InterPro	IPR004358	Signal transduction histidine kinase-related protein, C-terminal
512	962	PANTHER	PTHR32071	TRANSCRIPTIONAL REGULATORY PROTEIN
863	962	SUPERFAMILY	SSF46689	Homeodomain-like
863	962	InterPro	IPR009057	Homeobox-like domain superfamily

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

0.714

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Surrounding area

Pocket 2 P2Rank #2

0.505

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Surrounding area

Pocket 3 P2Rank #3

0.278

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Surrounding area

Pocket 4 P2Rank #4

0.231

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Surrounding area

Pocket 5 P2Rank #5

0.07

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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 #78

0.777

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Surrounding area

All structural evidence 0 experimental · 1 predicted

Structural evidence

0 + 1

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
ColabFold VK055_4881	ColabFold	—	—	full sequence	—	Viewing

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 ligand evidence is available for this target.

Direct evidence 0 same-protein records

Transferred evidence 7 records from similar proteins

Structural ligands 7 0 loaded crystals

Measured bioactivity 0 direct and transferred ChEMBL records

Proposed compounds 50 similarity-based ZINC candidates

Best available ligand signal

08T PDB via homolog Open detail RCSB PDB

5QT PDB via homolog Detail RCSB PDB

AGS PDB via homolog Detail RCSB PDB

ANP PDB via homolog Detail RCSB PDB

AZU 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
08T RCSB PDB	4LZZ	O67198	—	—	—	`[Be](OP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@…`
5QT RCSB PDB	5EP3	Q1ZS18	272.3 Da LogP 0.83 TPSA 99.9	✓ Ro5	✓ Clean	`CC(C)(C)COC(=O)CNC1=NNC(=O)NC1=S`
AGS RCSB PDB	5EXS	G3XCV0	523.2 Da LogP -1.51 TPSA 262.1	3 viol.	✓ Clean	`c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)…`
ANP RCSB PDB	4QHT	A0A0H3AHP1	506.2 Da LogP -2.06 TPSA 281.9	3 viol.	✓ Clean	`c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)…`
AZU RCSB PDB	5EP2	Q1ZS18	273.3 Da LogP 0.14 TPSA 104.9	✓ Ro5	✓ Clean	`CC(C)(C)COC(=O)CSC1=NNC(=O)NC1=O`
BEF RCSB PDB	1J56	P41789	66.0 Da LogP 0.88 TPSA 0.0	✓ Ro5	✓ Clean	`[Be-](F)(F)F`
C2E RCSB PDB	5EXX	G3XCV0	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).

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]…`
ZINC12360002 ZINC	0.810	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)OP(=O…`
ZINC12360703 ZINC	0.810	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)OP(=O…`
ZINC12503599 ZINC	0.810	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)OP(=O…`
ZINC16546165 ZINC	0.810	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@H](CO[P@](=O)(O)OP(=O)(…`
ZINC31977053 ZINC	0.810	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO[P@](=O)(O)OP(=O)…`
ZINC4806433 ZINC	0.810	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)OP(=O…`
ZINC53683898 ZINC	0.810	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO[P@@](=O)(O)OP(=…`
ZINC8586019 ZINC	0.810	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO[P@](=O)(O)OP(=O)…`
ZINC8586020 ZINC	0.810	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO[P@@](=O)(O)OP(=…`
ZINC8586021 ZINC	0.810	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO[P@@](=O)(O)OP(=O…`
ZINC8586022 ZINC	0.810	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO[P@@](=O)(O)OP(=…`
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…`
ZINC13518964 ZINC	0.741	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](COP(=O)(O)O)[C@H](…`
ZINC1532515 ZINC	0.741	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@@H](COP(=O)(O)O)[C@H](O…`
ZINC1571045 ZINC	0.741	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](COP(=O)(O)O)[C@@H]…`
ZINC1842158 ZINC	0.741	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@@H](COP(=O)(O)O)[C@H](O…`
ZINC2046931 ZINC	0.741	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](COP(=O)(O)O)[C@H](…`
ZINC2126310 ZINC	0.741	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](…`
ZINC3201891 ZINC	0.741	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](COP(=O)(O)O)[C@@H]…`
ZINC3201893 ZINC	0.741	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@@H](COP(=O)(O)O)[C@@H](…`
ZINC3830180 ZINC	0.741	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@@H](COP(=O)(O)O)[C@@H](…`
ZINC3860156 ZINC	0.741	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](…`
ZINC3977897 ZINC	0.741	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@H](COP(=O)(O)O)[C@@H](O…`
ZINC4806442 ZINC	0.741	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@H](O…`
ZINC8613167 ZINC	0.741	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@H](O…`
ZINC4096224 ZINC	0.729	346.2 Da LogP -1.90 TPSA 191.9	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](N)(=O)O)[C@@…`
ZINC12503850 ZINC	0.726	427.3 Da LogP -2.04 TPSA 229.4	1 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)OS(=O)…`
ZINC141161066 ZINC	0.726	427.3 Da LogP -2.04 TPSA 229.4	1 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)OS(=O)…`
ZINC141163786 ZINC	0.726	427.3 Da LogP -2.04 TPSA 229.4	1 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)OS(=O)…`
ZINC4228246 ZINC	0.726	427.3 Da LogP -2.04 TPSA 229.4	1 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)OS(=O…`
ZINC105372833 ZINC	0.712	345.3 Da LogP -1.93 TPSA 197.6	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(N)(N)=O)[C@H](O…`
ZINC105372837 ZINC	0.712	345.3 Da LogP -1.93 TPSA 197.6	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(N)(N)=O)[C@H](O…`
ZINC17107643 ZINC	0.712	345.3 Da LogP -1.93 TPSA 197.6	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(N)(N)=O)[C@@H](…`
ZINC204538551 ZINC	0.712	345.3 Da LogP -1.93 TPSA 197.6	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(N)(N)=O)[C@@H](…`
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@…`
ZINC31475423 ZINC	0.703	434.3 Da LogP -2.99 TPSA 238.4	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@H](CO[P@@](=O)(O)OC(=O)…`
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…`
ZINC105469665 ZINC	0.694	425.2 Da LogP -1.64 TPSA 223.4	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)CP(=O…`
ZINC13527614 ZINC	0.694	425.2 Da LogP -1.64 TPSA 223.4	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)CP(=O)…`
ZINC219330894 ZINC	0.694	425.2 Da LogP -1.64 TPSA 223.4	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)CP(=O)…`
ZINC3873852 ZINC	0.694	425.2 Da LogP -1.64 TPSA 223.4	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO[P@](=O)(O)CP(=O)…`
ZINC3873853 ZINC	0.694	425.2 Da LogP -1.64 TPSA 223.4	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO[P@](=O)(O)CP(=O…`
ZINC3873854 ZINC	0.694	425.2 Da LogP -1.64 TPSA 223.4	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO[P@](=O)(O)CP(=O)…`
ZINC3873855 ZINC	0.694	425.2 Da LogP -1.64 TPSA 223.4	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO[P@](=O)(O)CP(=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.