Genome KpKP13

Protein target profile

Pantothenate kinase

Accession: KP13_01350

Gene: AHE46948.1 coaA 3D evidence: AlphaFold DB model + ColabFold model UniProt W8UTI4

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Length 332

Pocket druggability (P2Rank · AlphaFold DB model) 0.977

Direct ligand evidence 0 70 total records

Functional annotation 1 EC 5 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 0.98, FPocket 0.91). 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. Core gene across strains Marked as conserved by both pan-genome tools: Roary and CoreCruncher. Strong predicted binding pocket FPocket selected-pocket score 0.91. This is a computational pocket signal, not binding validation. Review the complete evidence below

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: No hit
Gut microbiome similarity: 4.3% of screened genomes Lower prevalence suggests narrower overlap with the screened gut microbiome.

Essentiality

Essential (DEG): Y
DEG identity (%): 92.722 Higher values support similarity to known essential genes.
DEG E-value: 0.0 Smaller values mean stronger essential-gene similarity.

Structure confidence

ColabFold pLDDT: 89.26 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) 0.977

Structure W8UTI4

Pocket Pocket 1

Druggability (FPocket) 0.907

Structure W8UTI4

Pocket Pocket 8

ColabFold model

P2Rank 0.958 · Pocket 1

FPocket 0.497 · Pocket 7

Core conservation Conserved core gene

Roary core

CoreCruncher core

Gut microbiome 205 / 4744 genomes with a hit

Prevalence 4.3%

Cross-references

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

Sequence

UniProt W8UTI4

Sequence

Primary amino-acid sequence viewer.

MKHHRFKVFGDSKNMLMSQKEQTLMTPYLQFNRHQWAALRDSVPMTLTEEEITRLKGINEDLSLEEVAEIYLPLSRLLNFYISSNLRRQAVLEQFLGTNGQRIPYIISIAGSVAVGKSTTARVLQALLSRWPEHRHVELITTDGFLHPNSVLKERGLMKKKGFPQSYDMHRLVKFVSDLKSGVPQATAPVYSHLIYDVIPNGDKTVAQPDILILEGLNVLQSGMDYPHDPHHVFVSDFVDFSIYVDAPEELLKSWYINRFLKFREGAFTDPDSYFHNYAKLSKEEAVDIATSLWNEINLMNLKENILPTRERASLIMTKSANHSVNQVRLRK

Functional annotations

Enzyme classification and Gene Ontology terms linked to this protein.

1 EC 5 GO

Subcellular localization

Localization: Cytoplasmic

Enzyme Commission (EC)

2.7.1.33

Gene Ontology (GO)

GO:0005524 Binding to ATP, adenosine 5'-triphosphate, a universally important coenzyme and enzyme regulator.
GO:0015937 The chemical reactions and pathways resulting in the formation of coenzyme A, 3'-phosphoadenosine-(5')diphospho(4')pantatheine, an acyl carrier in many acylation and acyl-transfer reactions in which the intermediate is a thiol ester.
GO:0016301 Catalysis of the transfer of a phosphate group, usually from ATP, to a substrate molecule.
GO:0004594 Catalysis of the reaction: ATP + pantothenate = ADP + D-4'-phosphopantothenate.
GO:0005737 The contents of a cell excluding the plasma membrane and nucleus, but including other subcellular structures.

Sequence domains and features

Domain and signature matches imported from InterPro and related databases.

16 records

Show feature table

Start	End	DB	Term	Name
106	330	CDD	cd02025	PanK
106	330	InterPro	IPR004566	Pantothenate kinase
18	332	FunFam	G3DSA:3.40.50.300:FF:000242	Pantothenate kinase
14	332	Gene3D	G3DSA:3.40.50.300	-
14	332	InterPro	IPR027417	P-loop containing nucleoside triphosphate hydrolase
26	331	SUPERFAMILY	SSF52540	P-loop containing nucleoside triphosphate hydrolases
26	331	InterPro	IPR027417	P-loop containing nucleoside triphosphate hydrolase
96	318	PANTHER	PTHR10285	URIDINE KINASE
1	332	Hamap	MF_00215	Pantothenate kinase [coaA].
1	332	InterPro	IPR004566	Pantothenate kinase
17	332	PIRSF	PIRSF000545	Pantothenate_kin
17	332	InterPro	IPR004566	Pantothenate kinase
25	332	NCBIfam	TIGR00554	type I pantothenate kinase
25	332	InterPro	IPR004566	Pantothenate kinase
106	260	Pfam	PF00485	Phosphoribulokinase / Uridine kinase family
106	260	InterPro	IPR006083	Phosphoribulokinase/uridine kinase

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

0.977

Likely same site as FPocket 8 0.3 Å 33 shared residues 92% of smaller site

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Surrounding area

Pocket 2 P2Rank #2

0.024

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Surrounding area

Pocket 3 P2Rank #3

0.022

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Surrounding area

Pocket 4 P2Rank #4

0.005

Likely same site as FPocket 11 2.3 Å 7 shared residues 100% of smaller site

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Surrounding area

Pocket 5 P2Rank #5

0.004

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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 #8

0.907 Unusual size

Likely same site as P2Rank 1 0.3 Å 33 shared residues 92% of smaller site

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Surrounding area

Pocket 2 FPocket #11

0.34

Likely same site as P2Rank 4 2.3 Å 7 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

0.958

Likely same site as FPocket 25 0.5 Å 35 shared residues 100% of smaller site

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Surrounding area

Pocket 2 P2Rank #2

0.024

Likely same site as FPocket 1 3.4 Å 6 shared residues 100% of smaller site

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Surrounding area

Pocket 3 P2Rank #3

0.011

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Surrounding area

Pocket 4 P2Rank #4

0.008

Likely same site as FPocket 7 0.8 Å 6 shared residues 100% of smaller site

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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 #7

0.497

Likely same site as P2Rank 4 0.8 Å 6 shared residues 100% of smaller site

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Surrounding area

Pocket 2 FPocket #25

0.458 Unusual size

Likely same site as P2Rank 1 0.5 Å 35 shared residues 100% of smaller site

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Surrounding area

Pocket 3 FPocket #1

0.355

Likely same site as P2Rank 2 3.4 Å 6 shared residues 100% 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_W8UTI4	AlphaFold DB	—	—	full sequence	—	Viewing
ColabFold KP13_01350	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.

70 records

Chemistry signal

Structural ligand evidence is available for this target.

Direct evidence 0 same-protein records

Transferred evidence 20 records from similar proteins

Structural ligands 20 0 loaded crystals

Measured bioactivity 0 direct and transferred ChEMBL records

Proposed compounds 50 similarity-based ZINC candidates

Best available ligand signal

0JR PDB via homolog 309.4 Da · LogP -0.42 · TPSA 111.6 Open detail RCSB PDB

ACP PDB via homolog Detail RCSB PDB

ANP PDB via homolog Detail RCSB PDB

COK PDB via homolog Detail RCSB PDB

FLC 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
0JR RCSB PDB	4GI7	B5XYG3	309.4 Da LogP -0.42 TPSA 111.6	✓ Ro5	✓ Clean	`CC(C)(CO)[C@H](C(=O)NCCC(=O)NCc1cccnc1)O`
ACP RCSB PDB	2ZSE	P9WPA7	505.2 Da LogP -1.52 TPSA 269.9	3 viol.	✓ Clean	`c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)…`
ANP RCSB PDB	1ESN	P0A6I3	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)…`
COK RCSB PDB	2GES	P9WPA7	843.7 Da LogP -1.22 TPSA 366.8	3 viol.	✓ Clean	`CC(C)(CO[P@@](=O)(O)O[P@@](=O)(O)OC[C@@H]1[C@H]…`
FLC RCSB PDB	2ZS7	P9WPA7	189.1 Da LogP -5.25 TPSA 140.6	✓ Ro5	✓ Clean	`C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O`
GCP RCSB PDB	3AF3	P9WPA7	521.2 Da LogP -2.22 TPSA 289.9	3 viol.	✓ Clean	`c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O…`
MV1 RCSB PDB	3AVQ	P9WPA7	344.5 Da LogP 1.74 TPSA 98.7	✓ Ro5	✓ Clean	`CCCCCCCCCNC(=O)CCNC(=O)[C@H](C(C)(C)CO)O`
MV2 RCSB PDB	3AVP	P9WPA7	205.3 Da LogP -1.14 TPSA 89.8	✓ Ro5	✓ Clean	`CC(C)(CO)[C@@H](C(=O)NCCCO)O`
PAU RCSB PDB	1SQ5	P0A6I3	219.2 Da LogP -1.04 TPSA 106.9	✓ Ro5	✓ Clean	`CC(C)(CO)[C@H](C(=O)NCCC(=O)O)O`
PAZ RCSB PDB	2ZSA	P9WPA7	299.2 Da LogP -0.93 TPSA 153.4	✓ Ro5	✓ Clean	`CC(C)(COP(=O)(O)O)[C@H](C(=O)NCCC(=O)O)O`
PN4 RCSB PDB	4F7W	B5XYG3	288.4 Da LogP 0.18 TPSA 98.7	✓ Ro5	✓ Clean	`CCCCCNC(=O)CCNC(=O)[C@@H](C(C)(C)CO)O`
SH2 RCSB PDB	4NE2	B5XYG3	366.4 Da LogP -0.04 TPSA 117.1	✓ Ro5	✓ Clean	`CC(C)(CO)[C@H](C(=O)NCCC(=O)NCCc1ccc2c(c1)OCO2)O`
ZVS RCSB PDB	4BFS	P9WPA7	468.5 Da LogP 4.64 TPSA 69.0	✓ Ro5	✓ Clean	`C[C@@H](c1nnc(n1C)SCCOc2ccc(cc2)F)NC(=O)c3ccccc…`
ZVT RCSB PDB	4BFT	P9WPA7	434.9 Da LogP 4.27 TPSA 69.0	✓ Ro5	✓ Clean	`C[C@@H](c1nnc(n1C)SCCOc2ccc(cc2)F)NC(=O)c3ccccc…`
ZVU RCSB PDB	4BFU	P9WPA7	438.5 Da LogP 4.76 TPSA 59.8	✓ Ro5	✓ Clean	`C[C@@H](c1nnc(n1C)SCc2ccc(cc2)F)NC(=O)c3ccccc3C…`
ZVV RCSB PDB	4BFV	P9WPA7	464.5 Da LogP 4.80 TPSA 69.0	✓ Ro5	✓ Clean	`Cc1ccccc1OCCSc2nnc(n2C)[C@H](C)NC(=O)c3ccccc3C(…`
ZVW RCSB PDB	4BFW	P9WPA7	562.6 Da LogP 6.29 TPSA 69.0	2 viol.	✓ Clean	`C[C@@H](c1nnc(n1Cc2ccc(cc2)F)SCCOc3ccc(cc3)F)NC…`
ZVX RCSB PDB	4BFX	P9WPA7	436.5 Da LogP 3.89 TPSA 69.0	✓ Ro5	✓ Clean	`C[C@@H](c1nnc(n1C)SCCOc2ccc(cc2)F)NC(=O)c3c(ccc…`
ZVY RCSB PDB	4BFY	P9WPA7	428.5 Da LogP 3.41 TPSA 89.7	✓ Ro5	✓ Clean	`c1ccnc(c1)N2CCN(CC2)Cc3cc(ccc3c4ccc(cc4)C#N)OCC…`
ZVZ RCSB PDB	4BFZ	P9WPA7	441.5 Da LogP 3.07 TPSA 81.5	✓ Ro5	✓ Clean	`CNC(=O)COc1ccc(c(c1)CN2CCN(CC2)c3ccccn3)c4ccc(c…`

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
ZINC15001343 ZINC	1.000	468.5 Da LogP 4.64 TPSA 69.0	✓ Ro5	✓ Clean	`C[C@@H](NC(=O)c1ccccc1C(F)(F)F)c1nnc(SCCOc2ccc(…`
ZINC15001346 ZINC	1.000	468.5 Da LogP 4.64 TPSA 69.0	✓ Ro5	✓ Clean	`C[C@H](NC(=O)c1ccccc1C(F)(F)F)c1nnc(SCCOc2ccc(F…`
ZINC5356858 ZINC	1.000	219.2 Da LogP -1.04 TPSA 106.9	✓ Ro5	✓ Clean	`CC(C)(CO)[C@H](O)C(=O)NCCC(=O)O`
ZINC5356910 ZINC	1.000	219.2 Da LogP -1.04 TPSA 106.9	✓ Ro5	✓ Clean	`CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)O`
ZINC12244710 ZINC	0.847	460.5 Da LogP 3.63 TPSA 87.5	✓ Ro5	✓ Clean	`COc1cccc(OC)c1C(=O)N[C@@H](C)c1nnc(SCCOc2ccc(F)…`
ZINC12244711 ZINC	0.847	460.5 Da LogP 3.63 TPSA 87.5	✓ Ro5	✓ Clean	`COc1cccc(OC)c1C(=O)N[C@H](C)c1nnc(SCCOc2ccc(F)c…`
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(=…`
ZINC2017228 ZINC	0.800	233.3 Da LogP -0.65 TPSA 106.9	✓ Ro5	✓ Clean	`CC(C)(CO)[C@@H](O)C(=O)NCCCC(=O)O`
ZINC2018156 ZINC	0.800	233.3 Da LogP -0.65 TPSA 106.9	✓ Ro5	✓ Clean	`CC(C)(CO)[C@H](O)C(=O)NCCCC(=O)O`
ZINC14887671 ZINC	0.793	418.5 Da LogP 3.76 TPSA 69.0	✓ Ro5	✓ Clean	`C[C@@H](NC(=O)c1ccc(F)cc1)c1nnc(SCCOc2ccc(F)cc2…`
ZINC14887673 ZINC	0.793	418.5 Da LogP 3.76 TPSA 69.0	✓ Ro5	✓ Clean	`C[C@H](NC(=O)c1ccc(F)cc1)c1nnc(SCCOc2ccc(F)cc2)…`
ZINC14879221 ZINC	0.786	358.4 Da LogP 3.44 TPSA 59.8	✓ Ro5	✓ Clean	`CCSc1nnc([C@@H](C)NC(=O)c2ccccc2C(F)(F)F)n1C`
ZINC14879222 ZINC	0.786	358.4 Da LogP 3.44 TPSA 59.8	✓ Ro5	✓ Clean	`CCSc1nnc([C@H](C)NC(=O)c2ccccc2C(F)(F)F)n1C`
ZINC12039582 ZINC	0.785	450.5 Da LogP 4.77 TPSA 69.0	✓ Ro5	✓ Clean	`C[C@@H](NC(=O)c1cccc2ccccc12)c1nnc(SCCOc2ccc(F)…`
ZINC12039588 ZINC	0.785	450.5 Da LogP 4.77 TPSA 69.0	✓ Ro5	✓ Clean	`C[C@H](NC(=O)c1cccc2ccccc12)c1nnc(SCCOc2ccc(F)c…`
ZINC4026897 ZINC	0.750	261.3 Da LogP 0.13 TPSA 106.9	✓ Ro5	✓ Clean	`CC(C)(CO)[C@H](O)C(=O)NCCCCCC(=O)O`
ZINC4026898 ZINC	0.750	261.3 Da LogP 0.13 TPSA 106.9	✓ Ro5	✓ Clean	`CC(C)(CO)[C@@H](O)C(=O)NCCCCCC(=O)O`
ZINC12456633 ZINC	0.746	401.5 Da LogP 3.01 TPSA 81.9	✓ Ro5	✓ Clean	`C[C@@H](NC(=O)c1ccccn1)c1nnc(SCCOc2ccc(F)cc2)n1C`
ZINC12456636 ZINC	0.746	401.5 Da LogP 3.01 TPSA 81.9	✓ Ro5	✓ Clean	`C[C@H](NC(=O)c1ccccn1)c1nnc(SCCOc2ccc(F)cc2)n1C`
ZINC14966460 ZINC	0.742	406.5 Da LogP 3.68 TPSA 69.0	✓ Ro5	✓ Clean	`C[C@@H](NC(=O)c1cccs1)c1nnc(SCCOc2ccc(F)cc2)n1C`
ZINC14966464 ZINC	0.742	406.5 Da LogP 3.68 TPSA 69.0	✓ Ro5	✓ Clean	`C[C@H](NC(=O)c1cccs1)c1nnc(SCCOc2ccc(F)cc2)n1C`
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…`
ZINC12509063 ZINC	0.738	434.5 Da LogP 4.93 TPSA 59.8	✓ Ro5	✓ Clean	`Cc1ccccc1CSc1nnc([C@@H](C)NC(=O)c2ccccc2C(F)(F)…`
ZINC12509068 ZINC	0.738	434.5 Da LogP 4.93 TPSA 59.8	✓ Ro5	✓ Clean	`Cc1ccccc1CSc1nnc([C@H](C)NC(=O)c2ccccc2C(F)(F)F…`
ZINC14998177 ZINC	0.734	390.4 Da LogP 3.21 TPSA 82.2	✓ Ro5	✓ Clean	`C[C@@H](NC(=O)c1ccco1)c1nnc(SCCOc2ccc(F)cc2)n1C`
ZINC14998180 ZINC	0.734	390.4 Da LogP 3.21 TPSA 82.2	✓ Ro5	✓ Clean	`C[C@H](NC(=O)c1ccco1)c1nnc(SCCOc2ccc(F)cc2)n1C`
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@@…`
ZINC2869137 ZINC	0.727	430.5 Da LogP 3.62 TPSA 78.3	✓ Ro5	✓ Clean	`COc1ccc(OCCSc2nnc([C@H](C)NC(=O)c3ccccc3F)n2C)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.