KpKP13 Protein target profile

putative metal-dependent phosphohydrolase

Accession: KP13_03062

Gene: AHE44935.1 3D evidence: AlphaFold DB model + ColabFold model UniProt A0A0H3GRT1

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Length 510

Pocket druggability (P2Rank · AlphaFold DB model) 0.982

Direct ligand evidence 0 74 total records

Functional annotation 0 EC 0 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

Core gene across strains Marked as conserved by both pan-genome tools: Roary and CoreCruncher. Second pocket predictor agrees P2Rank predicted binding-site probability 0.98. Structure available AlphaFold DB model + ColabFold model Ligand evidence via structure/bioactivity 23 structural and 1 bioactivity records.

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: Hit
Human identity (%): 52.174 Lower values reduce human off-target concern.
Human E-value: 5.35e-12
Gut microbiome similarity: 0.1% 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: 94.99 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) 0.982

Structure A0A0H3GRT1

Pocket Pocket 1

Druggability (FPocket) 0.347

Structure A0A0H3GRT1

Pocket Pocket 9

ColabFold model

P2Rank 0.967 · Pocket 1

FPocket 0.363 · Pocket 1

Core conservation Conserved core gene

Roary core

CoreCruncher core

Gut microbiome 3 / 4744 genomes with a hit

Prevalence 0.1%

Cross-references

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

Sequence

UniProt A0A0H3GRT1

Chemistry

ChEMBL AR3

Sequence

Primary amino-acid sequence viewer.

MDFENELTSKILDPIHGTIRLTTLEIAFINHPLFQRLRNIKQNSFLYKVFPSAVHSRFEHSLGVLHLSSEILNNLRLNAIRYQKKYDDGHVFGHIDQIPKHNIQELRLAALMHDIGHGPVSHQFESFMPGKHEFSDVLPTAYHSIIDVLSKPEQKVEHEQLSLLFSLMIYHDLRKQGKVDDEINIENVLKIIEKRYGDQQIIEEINGKATDILPLMTSIISSCPIDADRMDYLLRDGYFSGVKCGIYDYNRLFMSIVPVEEQGKLYLAYKESGIDSIAEFIGARSSLFSQVYYHKTNRAFATMLSTLCEIMQSKDPQNVIIADVTDRIVDHSDESFIDALKEFYLSCSDDYFLNDKVGEWIDISDTEAVNKKILHDIINRHPWSKVYEAKHSVYKANIVDKENKAWKSQLTGLLTSVLQPHFKPHEFAVDIVSDCAFKDLDKTEVKLLVKDLKNRYEIKPLIECGDKLNQYQIIKYCIRVFVDRDIKERVTPEITYKINDIVVKQIALLN

Functional annotations

Enzyme classification and Gene Ontology terms linked to this protein.

Subcellular localization

Localization: Cytoplasmic

No GO or EC annotations are currently loaded for this protein.

Sequence domains and features

Domain and signature matches imported from InterPro and related databases.

9 records

Show feature table

Start	End	DB	Term	Name
11	439	PANTHER	PTHR11373	DEOXYNUCLEOSIDE TRIPHOSPHATE TRIPHOSPHOHYDROLASE
53	242	SMART	SM00471	hd_13
53	242	InterPro	IPR003607	HD/PDEase domain
10	483	SUPERFAMILY	SSF109604	HD-domain/PDEase-like
8	381	Gene3D	G3DSA:1.10.3210.10	Hypothetical protein af1432
55	253	CDD	cd00077	HDc
55	253	InterPro	IPR003607	HD/PDEase domain
57	235	Pfam	PF01966	HD domain
57	235	InterPro	IPR006674	HD 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

0.982

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Surrounding area

Pocket 2 P2Rank #2

0.223

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Surrounding area

Pocket 3 P2Rank #3

0.056

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Surrounding area

Pocket 4 P2Rank #4

0.045

Likely same site as FPocket 9 1.3 Å 5 shared residues 100% of smaller site

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Surrounding area

Pocket 5 P2Rank #5

0.032

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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 #9

0.347

Likely same site as P2Rank 4 1.3 Å 5 shared residues 100% of smaller site

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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

0.967

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Surrounding area

Pocket 2 P2Rank #2

0.161

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Surrounding area

Pocket 3 P2Rank #3

0.044

Likely same site as FPocket 1 0.8 Å 6 shared residues 100% of smaller site

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Surrounding area

Pocket 4 P2Rank #4

0.043

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Surrounding area

Pocket 5 P2Rank #5

0.038

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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 #1

0.363

Likely same site as P2Rank 3 0.8 Å 6 shared residues 100% of smaller site

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Surrounding area

Pocket 2 FPocket #26

0.303

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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_A0A0H3GRT1	AlphaFold DB	—	—	full sequence	—	Viewing
ColabFold KP13_03062	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 and bioactivity evidence are both available for this target.

Direct evidence 0 same-protein records

Transferred evidence 24 records from similar proteins

Structural ligands 23 0 loaded crystals

Measured bioactivity 1 direct and transferred ChEMBL records

Proposed compounds 50 similarity-based ZINC candidates

Best available ligand signal

0KX PDB via homolog 466.2 Da · LogP -1.61 · TPSA 253.0 Open detail RCSB PDB

1FZ PDB via homolog Detail RCSB PDB

3PO PDB via homolog Detail RCSB PDB

CZF PDB via homolog Detail RCSB PDB

DCP 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
0KX RCSB PDB	6TXC	Q9Y3Z3	466.2 Da LogP -1.61 TPSA 253.0	2 viol.	✓ Clean	`C1[C@@H]([C@H](O[C@H]1N2C=CC(=NC2=O)N)COP(=O)(N…`
1FZ RCSB PDB	6TXE	Q9Y3Z3	481.2 Da LogP -1.59 TPSA 246.9	1 viol.	✓ Clean	`CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O…`
3PO RCSB PDB	4TNX	Q9Y3Z3	258.0 Da LogP -0.69 TPSA 170.8	✓ Ro5	✓ Clean	`OP(=O)(O)OP(=O)(O)OP(=O)(O)O`
CZF RCSB PDB	6TX0	Q9Y3Z3	524.2 Da LogP -2.62 TPSA 293.0	3 viol.	✓ Clean	`c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O…`
DCP RCSB PDB	4QFY	Q9Y3Z3	467.2 Da LogP -1.18 TPSA 250.2	2 viol.	✓ Clean	`C1[C@@H]([C@H](O[C@H]1N2C=CC(=NC2=O)N)CO[P@@](=…`
DG3 RCSB PDB	5AO0	Q9Y3Z3	491.2 Da LogP -0.28 TPSA 258.6	2 viol.	✓ Clean	`c1nc2c(n1[C@H]3CC[C@H](O3)CO[P@@](=O)(O)O[P@](=…`
DGT RCSB PDB	5YHW	I3LG77	507.2 Da LogP -1.31 TPSA 278.9	3 viol.	✓ Clean	`c1nc2c(n1[C@H]3C[C@@H]([C@H](O3)CO[P@@](=O)(O)O…`
DTP RCSB PDB	4QG1	Q9Y3Z3	491.2 Da LogP -0.60 TPSA 258.9	2 viol.	✓ Clean	`c1nc(c2c(n1)n(cn2)[C@H]3C[C@@H]([C@H](O3)CO[P@]…`
DUT RCSB PDB	4QG0	Q9Y3Z3	468.1 Da LogP -1.47 TPSA 244.1	2 viol.	✓ Clean	`C1[C@@H]([C@H](O[C@H]1N2C=CC(=O)NC2=O)CO[P@@](=…`
DZ4 RCSB PDB	6TX0	Q9Y3Z3	490.2 Da LogP -1.03 TPSA 261.7	2 viol.	✓ Clean	`c1nc(c2c(n1)n(cn2)[C@H]3C[C@@H]([C@H](O3)CO[P@@…`
F6G RCSB PDB	6CM2	Q9Y3Z3	470.2 Da LogP -1.90 TPSA 260.0	2 viol.	✓ Clean	`C1[C@@H]([C@H](O[C@H]1N2CN=C(NC2=O)N)COP(=O)(O)…`
GTF RCSB PDB	6DW5	Q9Y3Z3	503.1 Da LogP -0.94 TPSA 250.2	3 viol.	✓ Clean	`C1=CN(C(=O)N=C1N)[C@H]2C([C@@H]([C@H](O2)COP(=O…`
HDV RCSB PDB	6DWD	Q9Y3Z3	523.2 Da LogP -0.34 TPSA 258.9	3 viol.	✓ Clean	`Cc1nc(c2c(n1)n(cn2)[C@H]3[C@H]([C@@H]([C@H](O3)…`
HED RCSB PDB	2O6I	Q836G9	154.3 Da LogP 0.35 TPSA 40.5	✓ Ro5	✓ Clean	`C(CSSCCO)O`
HEJ RCSB PDB	6DWJ	Q9Y3Z3	507.2 Da LogP -1.63 TPSA 279.1	3 viol.	✓ Clean	`c1nc(c2c(n1)n(cn2)[C@H]3[C@H]([C@@H]([C@H](O3)C…`
HF4 RCSB PDB	6DW3	Q9Y3Z3	483.2 Da LogP -2.21 TPSA 270.4	2 viol.	✓ Clean	`C1=CN(C(=O)N=C1N)[C@H]2[C@H]([C@@H]([C@H](O2)CO…`
HF7 RCSB PDB	6DW4	Q9Y3Z3	505.2 Da LogP -0.29 TPSA 258.9	3 viol.	✓ Clean	`Cc1nc(c2c(n1)n(cn2)[C@H]3C[C@@H]([C@H](O3)COP(=…`
HFD RCSB PDB	6DWK	Q9Y3Z3	525.2 Da LogP -1.49 TPSA 279.1	3 viol.	✓ Clean	`c1nc2c(nc(nc2n1[C@H]3[C@H]([C@@H]([C@H](O3)COP(…`
MLI RCSB PDB	4LRL	Q836G9	102.0 Da LogP -3.12 TPSA 80.3	✓ Ro5	✓ Clean	`C(C(=O)[O-])C(=O)[O-]`
SIN RCSB PDB	6PWY	Q09374	118.1 Da LogP -0.06 TPSA 74.6	✓ Ro5	✓ Clean	`C(CC(=O)O)C(=O)O`
T8T RCSB PDB	4BZC	Q9Y3Z3	523.2 Da LogP -0.37 TPSA 258.6	3 viol.	✓ Clean	`c1nc2c(n1[C@H]3C[C@@H]([C@H](O3)CO[P@](=O)(OP(=…`
TTP RCSB PDB	4LRL	Q836G9	482.2 Da LogP -1.16 TPSA 244.1	2 viol.	✓ Clean	`CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CO[P@]…`
XG4 RCSB PDB	6TXA	Q9Y3Z3	506.2 Da LogP -1.73 TPSA 281.7	3 viol.	✓ Clean	`c1nc2c(n1[C@H]3C[C@@H]([C@H](O3)CO[P@@](=O)(N[P…`

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
AR3 ChEMBL	Q9Y3Z3	—	243.2 Da LogP -2.56 TPSA 130.8	✓ Ro5	✓ Clean	`C1=CN(C(=O)N=C1N)[C@H]2[C@H]([C@@H]([C@H](O2)CO…`

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
ZINC1078621 ZINC	1.000	243.2 Da LogP -2.56 TPSA 130.8	✓ Ro5	✓ Clean	`Nc1ccn([C@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1`
ZINC12336757 ZINC	1.000	243.2 Da LogP -2.56 TPSA 130.8	✓ Ro5	✓ Clean	`Nc1ccn([C@@H]2O[C@H](CO)[C@H](O)[C@@H]2O)c(=O)n1`
ZINC12336758 ZINC	1.000	243.2 Da LogP -2.56 TPSA 130.8	✓ Ro5	✓ Clean	`Nc1ccn([C@H]2O[C@H](CO)[C@H](O)[C@@H]2O)c(=O)n1`
ZINC12501922 ZINC	1.000	468.1 Da LogP -1.47 TPSA 244.1	2 viol.	✓ Clean	`O=c1ccn([C@@H]2C[C@H](O)[C@@H](CO[P@@](=O)(O)O[…`
ZINC12502055 ZINC	1.000	483.2 Da LogP -2.21 TPSA 270.4	2 viol.	✓ Clean	`Nc1ccn([C@@H]2O[C@@H](CO[P@@](=O)(O)O[P@@](=O)(…`
ZINC12502057 ZINC	1.000	483.2 Da LogP -2.21 TPSA 270.4	2 viol.	✓ Clean	`Nc1ccn([C@H]2O[C@@H](CO[P@@](=O)(O)O[P@@](=O)(O…`
ZINC12502058 ZINC	1.000	483.2 Da LogP -2.21 TPSA 270.4	2 viol.	✓ Clean	`Nc1ccn([C@@H]2O[C@H](CO[P@@](=O)(O)O[P@@](=O)(O…`
ZINC12503365 ZINC	1.000	467.2 Da LogP -1.18 TPSA 250.2	2 viol.	✓ Clean	`Nc1ccn([C@H]2C[C@@H](O)[C@@H](CO[P@](=O)(O)O[P@…`
ZINC13431057 ZINC	1.000	483.2 Da LogP -2.21 TPSA 270.4	2 viol.	✓ Clean	`Nc1ccn([C@H]2O[C@@H](CO[P@@](=O)(O)O[P@@](=O)(O…`
ZINC13431059 ZINC	1.000	483.2 Da LogP -2.21 TPSA 270.4	2 viol.	✓ Clean	`Nc1ccn([C@@H]2O[C@@H](CO[P@@](=O)(O)O[P@@](=O)(…`
ZINC13434879 ZINC	1.000	491.2 Da LogP -0.60 TPSA 258.9	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1C[C@H](O)[C@H](CO[P@@](=O)…`
ZINC13434881 ZINC	1.000	491.2 Da LogP -0.60 TPSA 258.9	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@H](CO[P@@](=O)(…`
ZINC13434883 ZINC	1.000	491.2 Da LogP -0.60 TPSA 258.9	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1C[C@@H](O)[C@H](CO[P@@](=O…`
ZINC13434884 ZINC	1.000	491.2 Da LogP -0.60 TPSA 258.9	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1C[C@@H](O)[C@H](CO[P@@](=O)…`
ZINC13435050 ZINC	1.000	467.2 Da LogP -1.18 TPSA 250.2	2 viol.	✓ Clean	`Nc1ccn([C@@H]2C[C@H](O)[C@H](CO[P@@](=O)(O)O[P@…`
ZINC13436738 ZINC	1.000	468.1 Da LogP -1.47 TPSA 244.1	2 viol.	✓ Clean	`O=c1ccn([C@@H]2C[C@H](O)[C@H](CO[P@@](=O)(O)O[P…`
ZINC13436741 ZINC	1.000	468.1 Da LogP -1.47 TPSA 244.1	2 viol.	✓ Clean	`O=c1ccn([C@H]2C[C@H](O)[C@H](CO[P@@](=O)(O)O[P@…`
ZINC13436743 ZINC	1.000	468.1 Da LogP -1.47 TPSA 244.1	2 viol.	✓ Clean	`O=c1ccn([C@@H]2C[C@@H](O)[C@H](CO[P@@](=O)(O)O[…`
ZINC13436745 ZINC	1.000	468.1 Da LogP -1.47 TPSA 244.1	2 viol.	✓ Clean	`O=c1ccn([C@H]2C[C@@H](O)[C@H](CO[P@@](=O)(O)O[P…`
ZINC13507072 ZINC	1.000	482.2 Da LogP -1.16 TPSA 244.1	2 viol.	✓ Clean	`Cc1cn([C@@H]2C[C@@H](O)[C@H](CO[P@@](=O)(O)O[P@…`
ZINC16969357 ZINC	1.000	243.2 Da LogP -2.56 TPSA 130.8	✓ Ro5	✓ Clean	`Nc1ccn([C@H]2O[C@@H](CO)[C@H](O)[C@H]2O)c(=O)n1`
ZINC25726736 ZINC	1.000	483.2 Da LogP -2.21 TPSA 270.4	2 viol.	✓ Clean	`Nc1ccn([C@H]2O[C@@H](CO[P@@](=O)(O)O[P@@](=O)(O…`
ZINC2583632 ZINC	1.000	243.2 Da LogP -2.56 TPSA 130.8	✓ Ro5	✓ Clean	`Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1`
ZINC33979251 ZINC	1.000	482.2 Da LogP -1.16 TPSA 244.1	2 viol.	✓ Clean	`Cc1cn([C@@H]2C[C@H](O)[C@H](CO[P@@](=O)(O)O[P@@…`
ZINC3795098 ZINC	1.000	243.2 Da LogP -2.56 TPSA 130.8	✓ Ro5	✓ Clean	`Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)…`
ZINC3830623 ZINC	1.000	243.2 Da LogP -2.56 TPSA 130.8	✓ Ro5	✓ Clean	`Nc1ccn([C@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)c(=O)n1`
ZINC3830624 ZINC	1.000	243.2 Da LogP -2.56 TPSA 130.8	✓ Ro5	✓ Clean	`Nc1ccn([C@@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)c(=O)…`
ZINC3861746 ZINC	1.000	483.2 Da LogP -2.21 TPSA 270.4	2 viol.	✓ Clean	`Nc1ccn([C@@H]2O[C@H](CO[P@](=O)(O)O[P@@](=O)(O)…`
ZINC3978018 ZINC	1.000	243.2 Da LogP -2.56 TPSA 130.8	✓ Ro5	✓ Clean	`Nc1ccn([C@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)n1`
ZINC53683723 ZINC	1.000	483.2 Da LogP -2.21 TPSA 270.4	2 viol.	✓ Clean	`Nc1ccn([C@@H]2O[C@@H](CO[P@@](=O)(O)O[P@@](=O)(…`
ZINC6091575 ZINC	1.000	243.2 Da LogP -2.56 TPSA 130.8	✓ Ro5	✓ Clean	`Nc1ccn([C@@H]2O[C@H](CO)[C@H](O)[C@H]2O)c(=O)n1`
ZINC6234828 ZINC	1.000	243.2 Da LogP -2.56 TPSA 130.8	✓ Ro5	✓ Clean	`Nc1ccn([C@H]2O[C@H](CO)[C@H](O)[C@H]2O)c(=O)n1`
ZINC6524892 ZINC	1.000	243.2 Da LogP -2.56 TPSA 130.8	✓ Ro5	✓ Clean	`Nc1ccn([C@@H]2O[C@@H](CO)[C@H](O)[C@H]2O)c(=O)n1`
ZINC6827739 ZINC	1.000	258.0 Da LogP -0.69 TPSA 170.8	✓ Ro5	✓ Clean	`O=P(O)(O)OP(=O)(O)OP(=O)(O)O`
ZINC82142138 ZINC	1.000	483.2 Da LogP -2.21 TPSA 270.4	2 viol.	✓ Clean	`Nc1ccn([C@@H]2O[C@H](CO[P@@](=O)(O)O[P@@](=O)(O…`
ZINC82142140 ZINC	1.000	483.2 Da LogP -2.21 TPSA 270.4	2 viol.	✓ Clean	`Nc1ccn([C@@H]2O[C@H](CO[P@@](=O)(O)O[P@@](=O)(O…`
ZINC8215662 ZINC	1.000	491.2 Da LogP -0.60 TPSA 258.9	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO[P@@](=O)…`
ZINC8215945 ZINC	1.000	467.2 Da LogP -1.18 TPSA 250.2	2 viol.	✓ Clean	`Nc1ccn([C@H]2C[C@H](O)[C@@H](CO[P@@](=O)(O)O[P@…`
ZINC8664605 ZINC	1.000	491.2 Da LogP -0.60 TPSA 258.9	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1C[C@H](O)[C@@H](CO[P@@](=O…`
ZINC895248 ZINC	1.000	243.2 Da LogP -2.56 TPSA 130.8	✓ Ro5	✓ Clean	`Nc1ccn([C@H]2O[C@@H](CO)[C@H](O)[C@@H]2O)c(=O)n1`
ZINC12503703 ZINC	0.982	427.2 Da LogP -1.42 TPSA 232.3	2 viol.	✓ Clean	`Nc1nc2c(ncn2[C@@H]2C[C@H](O)[C@@H](CO[P@@](=O)(…`
ZINC8215878 ZINC	0.982	427.2 Da LogP -1.42 TPSA 232.3	2 viol.	✓ Clean	`Nc1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](CO[P@@](=O)(O…`
ZINC33902769 ZINC	0.981	445.2 Da LogP -1.61 TPSA 232.6	2 viol.	✓ Clean	`Nc1nc(F)nc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)OP…`
ZINC12495199 ZINC	0.981	411.2 Da LogP -0.72 TPSA 212.4	1 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1C[C@H](O)[C@@H](CO[P@@](=O…`
ZINC13434873 ZINC	0.981	411.2 Da LogP -0.72 TPSA 212.4	1 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1C[C@H](O)[C@H](CO[P@@](=O)…`
ZINC13434875 ZINC	0.981	411.2 Da LogP -0.72 TPSA 212.4	1 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@H](CO[P@@](=O)(…`
ZINC13434876 ZINC	0.981	411.2 Da LogP -0.72 TPSA 212.4	1 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1C[C@@H](O)[C@H](CO[P@](=O)…`
ZINC13434878 ZINC	0.981	411.2 Da LogP -0.72 TPSA 212.4	1 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1C[C@@H](O)[C@H](CO[P@@](=O)…`
ZINC8215728 ZINC	0.981	411.2 Da LogP -0.72 TPSA 212.4	1 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO[P@@](=O)…`
ZINC12360703 ZINC	0.980	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)OP(=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.