Protein target profile

KP13_05165

Pyridoxamine kinase

Genome: KpKP13 Gene: pdxY AHE44284.1 3D evidence: AlphaFold DB model + ColabFold model UniProt A0A0H3GUH0

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Length 286

Pocket druggability 0.7

Direct ligand evidence 0 68 total records

Functional annotation 1 EC 5 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: FPocket + P2Rank Both predictors report a high-scoring binding site (FPocket 0.70, P2Rank 0.96). Use the 3D pocket comparison to verify whether they identify the same site. Core gene across strains Marked as conserved by both pan-genome tools: Roary and CoreCruncher. Strong predicted binding pocket FPocket selected-pocket score 0.70. This is a computational pocket signal, not binding validation. Second pocket predictor agrees P2Rank predicted binding-site probability 0.96. 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: Hit
Human identity (%): 54.762 Lower values reduce human off-target concern.
Human E-value: 8.2e-09
Gut microbiome similarity: 2.6% of screened genomes Lower prevalence suggests narrower overlap with the screened gut microbiome.

Essentiality

Essential (DEG): Y
DEG identity (%): 50.694 Higher values support similarity to known essential genes.
DEG E-value: 6.52e-99 Smaller values mean stronger essential-gene similarity.

Localization

Localization: Cytoplasmic

Structure confidence

ColabFold pLDDT: 97.48 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 0.7

Structure A0A0H3GUH0

Pocket Pocket 1

P2Rank 0.963

Structure A0A0H3GUH0

Pocket Pocket 1

ColabFold model

FPocket 0.687 · Pocket 3

P2Rank 0.963 · Pocket 1

Core conservation Conserved core gene

Roary core

CoreCruncher core

Gut microbiome 121 / 4744 genomes with a hit

Prevalence 2.6%

Cross-references

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

Sequence

UniProt A0A0H3GUH0

Chemistry

ChEMBL DXH ChEMBL CHEMBL1233528 ChEMBL R78 ChEMBL 71T ChEMBL CHEMBL3944678

Sequence

Primary amino-acid sequence viewer.

MKNILAIQSHVVFGHAGNSAAEFPMRRLGANVWPLNTVQFSNHTQYGKWTGCVMPPSHLTEIVQGIADIDKLQTCDAVLSGYLGSAEQGEHILGIVRQVKAANPAAKYFCDPVMGHPEKGCIVAPGVAEFHVRYALPASDIIAPNLVELEILCGHPVASVSEAVAAARELIAQGPEVVLVKHLARAGLSMDRFEMLLVTAEEAWHISRPLVDFGLRQPVGVGDVTSGLLLVKLLQGASLRDALEHVTAAVYEIMLATKNMQEYELQVVAAQDRIAVPEHCFSATRL

Functional annotations

Enzyme classification and Gene Ontology terms linked to this protein.

1 EC 5 GO

Enzyme Commission (EC)

2.7.1.35

Gene Ontology (GO)

GO:0009443 Any process that generates pyridoxal 5'-phosphate, the active form of vitamin B6, from derivatives of it without de novo synthesis.
GO:0008478 Catalysis of the reaction: ATP + pyridoxal = ADP + pyridoxal 5'-phosphate.
GO:0005829 The part of the cytoplasm that does not contain organelles but which does contain other particulate matter, such as protein complexes.
GO:0005524 Binding to ATP, adenosine 5'-triphosphate, a universally important coenzyme and enzyme regulator.
GO:0000287 Binding to a magnesium (Mg) ion.

Sequence domains and features

Domain and signature matches imported from InterPro and related databases.

16 records

Show feature table

Start	End	DB	Term	Name
2	279	PANTHER	PTHR10534	PYRIDOXAL KINASE
2	279	InterPro	IPR004625	Pyridoxine kinase
1	285	NCBIfam	TIGR00687	pyridoxal kinase
1	285	InterPro	IPR004625	Pyridoxine kinase
253	273	Coils	Coil	Coil
1	286	Gene3D	G3DSA:3.40.1190.20	-
1	286	InterPro	IPR029056	Ribokinase-like
1	278	SUPERFAMILY	SSF53613	Ribokinase-like
1	278	InterPro	IPR029056	Ribokinase-like
3	257	CDD	cd01173	pyridoxal_pyridoxamine_kinase
3	257	InterPro	IPR004625	Pyridoxine kinase
1	286	FunFam	G3DSA:3.40.1190.20:FF:000008	Pyridoxal kinase PdxY
1	286	Hamap	MF_01639	Pyridoxal kinase PdxY [pdxY].
1	286	InterPro	IPR023685	Pyridoxal kinase PdxY
74	257	Pfam	PF08543	Phosphomethylpyrimidine kinase
74	257	InterPro	IPR013749	Pyridoxamine kinase/Phosphomethylpyrimidine 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 · FPocket

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

Site 1 FPocket #1

0.7

Likely same site as P2Rank 2 7.1 Å 3 shared residues 30% of smaller site

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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

0.963

Likely same site as FPocket 1 7.3 Å 13 shared residues 93% of smaller site

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Surrounding area

Site 2 P2Rank #2

0.04

Likely same site as FPocket 1 7.1 Å 3 shared residues 30% of smaller site

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Surrounding area

Site 3 P2Rank #3

0.015

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Surrounding area

Site 4 P2Rank #4

0.003

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Surrounding area

Residue sets

UniProt: Binding site:111-111

UniProt: Binding site:143-143

UniProt: Binding site:148-148

UniProt: Binding site:181-181

UniProt: Binding site:208-211

UniProt: Binding site:223-223

UniProt: Binding site:44-45

UniProt: Binding site:9-9

Binding pockets · FPocket

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

Site 1 FPocket #3

0.687

Likely same site as P2Rank 1 7.4 Å 14 shared residues 74% of smaller site

Unusual size

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Surrounding area

Site 2 FPocket #1

0.642

Likely same site as P2Rank 1 7.4 Å 13 shared residues 93% of smaller site

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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

0.963

Likely same site as FPocket 3 7.4 Å 14 shared residues 74% of smaller site

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Surrounding area

Site 2 P2Rank #2

0.034

Likely same site as FPocket 1 7.6 Å 2 shared residues 25% of smaller site

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Surrounding area

Site 3 P2Rank #3

0.007

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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_A0A0H3GUH0	AlphaFold DB	—	—	full sequence	—	Viewing
ColabFold KP13_05165	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.

68 records

Chemistry signal

Structural and bioactivity evidence are both available for this target.

Direct evidence 0 same-protein records

Transferred evidence 18 records from similar proteins

Structural ligands 13 0 loaded crystals

Measured bioactivity 5 direct and transferred ChEMBL records

Proposed compounds 50 similarity-based ZINC candidates

Best available ligand signal

ACP PDB via homolog 505.2 Da · LogP -1.52 · TPSA 269.9 Open detail RCSB PDB

AGS PDB via homolog Detail RCSB PDB

ANP PDB via homolog Detail RCSB PDB

D95 PDB via homolog Detail RCSB PDB

GT0 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
ACP RCSB PDB	1RFT	P82197	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)…`
AGS RCSB PDB	6YK0	Q8K183	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	2AJP	O00764	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)…`
D95 RCSB PDB	6YK1	Q8K183	384.4 Da LogP 2.60 TPSA 100.5	✓ Ro5	✓ Clean	`C[C@@H]1CC[C@H]2[C@H]([C@@H](O[C@H]3[C@@]24[C@H…`
GT0 RCSB PDB	4EN4	O00764	183.2 Da LogP 0.73 TPSA 62.6	✓ Ro5	✓ Clean	`Cc1c(c(c(cn1)CO)COC)O`
GT1 RCSB PDB	4EN4	O00764	263.2 Da LogP 0.85 TPSA 109.1	✓ Ro5	✓ Clean	`Cc1c(c(c(cn1)COP(=O)(O)O)COC)O`
NHE RCSB PDB	5TRW	Q141E8	207.3 Da LogP 0.80 TPSA 66.4	✓ Ro5	✓ Clean	`C1CCC(CC1)NCCS(=O)(=O)O`
PXL RCSB PDB	1TD2	P77150	167.2 Da LogP 0.40 TPSA 70.4	✓ Ro5	✓ Clean	`Cc1c(c(c(cn1)CO)C=O)O`
PXM RCSB PDB	1RFT	P82197	168.2 Da LogP 0.05 TPSA 79.4	✓ Ro5	✓ Clean	`Cc1c(c(c(cn1)CO)CN)O`
R6C RCSB PDB	1YHJ	P82197	355.4 Da LogP 3.17 TPSA 85.1	✓ Ro5	✓ Clean	`CC[C@H](CO)Nc1nc2c(c(n1)OCc3ccccc3)ncn2C(C)C`
RMC RCSB PDB	1YGJ	P82197	368.5 Da LogP 3.23 TPSA 79.1	✓ Ro5	✓ Clean	`CC[C@H](CO)Nc1nc2c(c(n1)[N@@](C)Cc3ccccc3)ncn2C…`
RRC RCSB PDB	1YGK	P82197	354.5 Da LogP 3.20 TPSA 87.9	✓ Ro5	✓ Clean	`CC[C@H](CO)Nc1nc(c2c(n1)n(cn2)C(C)C)NCc3ccccc3`
TEP RCSB PDB	4EOH	O00764	180.2 Da LogP -1.04 TPSA 72.7	✓ Ro5	✓ Clean	`CN1c2c([nH]cn2)C(=O)N(C1=O)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).

Ligand	UniProt (homolog)	pchembl	MW · LogP · TPSA	Lipinski	PAINS	SMILES
DXH ChEMBL	O00764	8.29 ~5.1 nM	503.5 Da LogP 5.75 TPSA 97.6	2 viol.	✓ Clean	`Cc1ccc(cc1Nc2c3cnn(c3nc(n2)c4cccnc4)C)C(=O)Nc5c…`
CHEMBL1233528 ChEMBL	O00764	6.54 ~288.4 nM	618.8 Da LogP 4.27 TPSA 106.2	1 viol.	✓ Clean	`CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(C(=O)N[C@H]4CC[C…`
R78 ChEMBL	O00764	6.41 ~389.0 nM	521.7 Da LogP 3.56 TPSA 102.9	1 viol.	✓ Clean	`CC[C@@H]1C(=O)N(c2cnc(nc2N1C3CCCC3)Nc4ccc(cc4OC…`
71T ChEMBL	O00764	—	454.6 Da LogP 3.67 TPSA 66.9	✓ Ro5	Alert	`COc1ccc(cc1)N2CCN(CC2)C(=O)c3cc4c(s3)-c5ccccc5S…`
CHEMBL3944678 ChEMBL	O00764	—	923.2 Da LogP 3.73 TPSA 195.6	2 viol.	Alert	`O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)NCCOCCO…`

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
ZINC111941930 ZINC	1.000	368.5 Da LogP 3.23 TPSA 79.1	✓ Ro5	✓ Clean	`CC[C@@H](CO)Nc1nc(N(C)Cc2ccccc2)c2ncn(C(C)C)c2n1`
ZINC12504508 ZINC	1.000	368.5 Da LogP 3.23 TPSA 79.1	✓ Ro5	✓ Clean	`CC[C@H](CO)Nc1nc(N(C)Cc2ccccc2)c2ncn(C(C)C)c2n1`
ZINC1649340 ZINC	1.000	354.5 Da LogP 3.20 TPSA 87.9	✓ Ro5	✓ Clean	`CC[C@H](CO)Nc1nc(NCc2ccccc2)c2ncn(C(C)C)c2n1`
ZINC1710230 ZINC	1.000	207.3 Da LogP 0.80 TPSA 66.4	✓ Ro5	✓ Clean	`O=S(=O)(O)CCNC1CCCCC1`
ZINC602192 ZINC	1.000	354.5 Da LogP 3.20 TPSA 87.9	✓ Ro5	✓ Clean	`CC[C@@H](CO)Nc1nc(NCc2ccccc2)c2ncn(C(C)C)c2n1`
ZINC64608163 ZINC	1.000	384.4 Da LogP 2.60 TPSA 100.5	✓ Ro5	✓ Clean	`C[C@@H]1[C@H](OC(=O)CCC(=O)O)O[C@H]2O[C@@]3(C)C…`
ZINC9407519 ZINC	1.000	454.6 Da LogP 3.67 TPSA 66.9	✓ Ro5	Alert	`COc1ccc(N2CCN(C(=O)c3cc4c(s3)-c3ccccc3S(=O)(=O)…`
ZINC105469665 ZINC	0.873	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	0.873	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	0.873	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	0.873	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	0.873	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	0.873	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	0.873	425.2 Da LogP -1.64 TPSA 223.4	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO[P@](=O)(O)CP(=O…`
ZINC35997756 ZINC	0.843	425.5 Da LogP 3.43 TPSA 107.9	✓ Ro5	✓ Clean	`CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(C(=O)O)cc3OC)nc2…`
ZINC12360002 ZINC	0.839	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	0.839	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	0.839	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	0.839	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	0.839	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	0.839	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	0.839	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	0.839	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	0.839	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	0.839	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	0.839	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO[P@@](=O)(O)OP(=…`
ZINC12504456 ZINC	0.804	370.5 Da LogP 2.91 TPSA 108.1	✓ Ro5	Alert	`CC[C@H](CO)Nc1nc(NCc2ccccc2O)c2ncn(C(C)C)c2n1`
ZINC13819459 ZINC	0.804	370.5 Da LogP 2.91 TPSA 108.1	✓ Ro5	Alert	`CC[C@@H](CO)Nc1nc(NCc2ccccc2O)c2ncn(C(C)C)c2n1`
ZINC16052806 ZINC	0.800	431.5 Da LogP 4.26 TPSA 100.8	✓ Ro5	✓ Clean	`CC[C@@H](CO)Nc1nc(NCc2ccc(-c3ccccn3)cc2)c2ncn(C…`
ZINC16052807 ZINC	0.800	431.5 Da LogP 4.26 TPSA 100.8	✓ Ro5	✓ Clean	`CC[C@H](CO)Nc1nc(NCc2ccc(-c3ccccn3)cc2)c2ncn(C(…`
ZINC2004372 ZINC	0.786	221.3 Da LogP 1.19 TPSA 66.4	✓ Ro5	✓ Clean	`O=S(=O)(O)CCCNC1CCCCC1`
ZINC38364153 ZINC	0.786	235.3 Da LogP 1.58 TPSA 66.4	✓ Ro5	✓ Clean	`O=S(=O)(O)CCCCNC1CCCCC1`
ZINC13518964 ZINC	0.768	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	0.768	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	0.768	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	0.768	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	0.768	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	0.768	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	0.768	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	0.768	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	0.768	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	0.768	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	0.768	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	0.768	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	0.768	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@H](O…`
ZINC40846490 ZINC	0.762	431.5 Da LogP 4.26 TPSA 100.8	✓ Ro5	✓ Clean	`CC[C@H](CO)Nc1nc(NCc2cccc(-c3ccccn3)c2)c2ncn(C(…`
ZINC106362085 ZINC	0.758	455.5 Da LogP 2.11 TPSA 129.6	✓ Ro5	✓ Clean	`C[C@@H](NC(=O)CCC(=O)O[C@@H]1O[C@@H]2O[C@]3(C)C…`
ZINC200028557 ZINC	0.754	354.5 Da LogP 3.03 TPSA 87.9	✓ Ro5	✓ Clean	`CCCn1cnc2c(NCc3ccccc3)nc(N[C@@H](CC)CO)nc21`
ZINC4096224 ZINC	0.754	346.2 Da LogP -1.90 TPSA 191.9	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](N)(=O)O)[C@@…`
ZINC95558175 ZINC	0.754	354.5 Da LogP 3.03 TPSA 87.9	✓ Ro5	✓ Clean	`CCCn1cnc2c(NCc3ccccc3)nc(N[C@H](CC)CO)nc21`

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.