KpATCC43816 Protein target profile

dut

Accession: VK055_3489

Gene: dut AIK82045.1 3D evidence: AlphaFold DB model + ColabFold model Metabolism 1 reaction UniProt A0A0H3H054

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Length 151

Pocket druggability (P2Rank · AlphaFold DB model) 0.126

Metabolic reactions 1

Chokepoint Yes

Direct ligand evidence 0 151 total records

Functional annotation 1 EC 4 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

Metabolic chokepoint Catalyzes a reaction that is the only producer or consumer of a metabolite in the imported metabolic model. Central metabolic position More central than 90.1% of genes in this genome. Structure available AlphaFold DB model + ColabFold model Ligand evidence via structure/bioactivity 1 structural and 100 bioactivity records.

Risks to review

Human similarity Top human hit identity: 37.805%. Microbiome similarity 331 of 4744 screened genomes (7.0%) have a significant similarity hit. Mixed conservation Core/accessory calls are not fully concordant. Weak predicted binding pocket FPocket selected-pocket score 0.39.

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: Hit
Human identity (%): 37.805 Lower values reduce human off-target concern.
Human E-value: 1.63e-10
Gut microbiome similarity: 7.0% of screened genomes Lower prevalence suggests narrower overlap with the screened gut microbiome.

Essentiality

Essential (DEG): Y
DEG identity (%): 94.702 Higher values support similarity to known essential genes.
DEG E-value: 2.37e-105 Smaller values mean stronger essential-gene similarity.

Structure confidence

ColabFold pLDDT: 96.03 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) 0.126

Structure A0A0H3H054

Pocket Pocket 1

Druggability (FPocket) 0.387

Structure A0A0H3H054

Pocket Pocket 9

ColabFold model

P2Rank 0.06 · Pocket 1

FPocket 0.629 · Pocket 1

Core conservation Accessory gene

Roary core

CoreCruncher accessory

Gut microbiome 331 / 4744 genomes with a hit

Prevalence 7.0%

Metabolic context

Reactions catalyzed, pathway membership, and centrality in the genome-scale metabolic network.

Explore metabolic network

Attractive metabolic target: catalyzes a producing & consuming chokepoint reaction in Pyrimidine metabolism, more central than 90.1% of genes in this genome.

Relative network centrality 90.1% more central than 90.1% of genes in this genome

Chokepoint Chokepoint gene

Imported from KpATCC43816.sbml · 2026-07-09

Sequence

Primary amino-acid sequence viewer.

MKKIDVKILDPRVGQQFPLPTYATSGSAGLDLRACLDDAVELAPGATTLLPTGLAIHIADPSLAAVILPRSGLGHKHGVVLGNLVGLIDSDYQGQLMVSVWNRGQQSFIIEPGERIAQMVFVPVVQAEFNLVESFDATDRGEGGFGHSGRK

Functional annotations

Enzyme classification and Gene Ontology terms linked to this protein.

1 EC 4 GO

Subcellular localization

Localization: Unknown

Enzyme Commission (EC)

3.6.1.23

Gene Ontology (GO)

GO:0046081 The chemical reactions and pathways resulting in the breakdown of dUTP, deoxyuridine (5'-)triphosphate.
GO:0006226 The chemical reactions and pathways resulting in the formation of dUMP, deoxyuridine monophosphate (2'-deoxyuridine 5'-phosphate).
GO:0000287 Binding to a magnesium (Mg) ion.
GO:0004170 Catalysis of the reaction: dUTP + H2O = dUMP + H+ + diphosphate.

Sequence domains and features

Domain and signature matches imported from InterPro and related databases.

15 records

Show feature table

Start	End	DB	Term	Name
1	151	FunFam	G3DSA:2.70.40.10:FF:000002	dUTP diphosphatase
16	149	Pfam	PF00692	dUTPase
16	149	InterPro	IPR029054	dUTPase-like
11	149	PANTHER	PTHR11241	DEOXYURIDINE 5'-TRIPHOSPHATE NUCLEOTIDOHYDROLASE
11	149	InterPro	IPR008181	Deoxyuridine triphosphate nucleotidohydrolase
28	121	CDD	cd07557	trimeric_dUTPase
28	121	InterPro	IPR033704	dUTPase, trimeric
6	150	Hamap	MF_00116	Deoxyuridine 5'-triphosphate nucleotidohydrolase [dut].
6	150	InterPro	IPR008181	Deoxyuridine triphosphate nucleotidohydrolase
10	150	NCBIfam	TIGR00576	dUTP diphosphatase
10	150	InterPro	IPR008181	Deoxyuridine triphosphate nucleotidohydrolase
1	150	SUPERFAMILY	SSF51283	dUTPase-like
1	150	InterPro	IPR036157	dUTPase-like superfamily
1	151	Gene3D	G3DSA:2.70.40.10	-
1	151	InterPro	IPR036157	dUTPase-like 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

0.126

Likely same site as FPocket 9 0.9 Å 12 shared residues 100% of smaller site

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Surrounding area

Pocket 2 P2Rank #2

0.069

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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

0.387

Likely same site as P2Rank 1 0.9 Å 12 shared residues 100% of smaller site

Show in viewer

Surrounding area

Residue sets

UniProt: Binding site:71-73

UniProt: Binding site:84-84

UniProt: Binding site:88-90

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_A0A0H3H054	AlphaFold DB	—	—	full sequence	—	Viewing
ColabFold VK055_3489	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.

151 records

Chemistry signal

Structural and bioactivity evidence are both available for this target.

Direct evidence 0 same-protein records

Transferred evidence 101 records from similar proteins

Structural ligands 1 0 loaded crystals

Measured bioactivity 100 direct and transferred ChEMBL records

Proposed compounds 50 similarity-based ZINC candidates

Best available ligand signal

DUP PDB via homolog 467.2 Da · LogP -1.90 · TPSA 246.9 Open detail RCSB PDB

CHEMBL2057911 ChEMBL via homolog · pchembl 7.68 (~20.9 nM) Detail ChEMBL

CHEMBL2147981 ChEMBL via homolog · pchembl 7.58 (~26.3 nM) Detail ChEMBL

CHEMBL2147979 ChEMBL via homolog · pchembl 7.55 (~28.2 nM) Detail ChEMBL

CHEMBL2163854 ChEMBL via homolog · pchembl 7.54 (~28.8 nM) Detail ChEMBL

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
DUP RCSB PDB	6HDE	P06968	467.2 Da LogP -1.90 TPSA 246.9	1 viol.	✓ Clean	`C1[C@@H]([C@H](O[C@H]1N2C=CC(=O)NC2=O)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
CHEMBL2057911 ChEMBL	P33316	7.68 ~20.9 nM	455.5 Da LogP 1.51 TPSA 119.5	✓ Ro5	✓ Clean	`C[C@@H](NS(=O)(=O)CCCOCn1ccc(=O)[nH]c1=O)c1ccc(…`
CHEMBL2147981 ChEMBL	P33316	7.58 ~26.3 nM	457.5 Da LogP 2.27 TPSA 110.3	✓ Ro5	✓ Clean	`CC(C)(CC/C=C/Cn1ccc(=O)[nH]c1=O)NS(=O)(=O)c1ccc…`
CHEMBL2147979 ChEMBL	P33316	7.55 ~28.2 nM	447.6 Da LogP 2.42 TPSA 110.3	✓ Ro5	✓ Clean	`CC(C)(CC/C=C/Cn1ccc(=O)[nH]c1=O)NS(=O)(=O)c1ccc…`
CHEMBL2163854 ChEMBL	P33316	7.54 ~28.8 nM	437.5 Da LogP 3.13 TPSA 94.8	✓ Ro5	✓ Clean	`CC[C@@H](Cn1nncc1CCCCn1ccc(=O)[nH]c1=O)c1cccc(O…`
CHEMBL3664406 ChEMBL	P33316	7.52 ~30.2 nM	469.5 Da LogP 1.90 TPSA 119.5	✓ Ro5	✓ Clean	`CC[C@@H](NS(=O)(=O)CCCOCn1ccc(=O)[nH]c1=O)c1ccc…`
CHEMBL3664416 ChEMBL	P33316	7.52 ~30.2 nM	469.5 Da LogP 1.90 TPSA 119.5	✓ Ro5	✓ Clean	`CCC(NS(=O)(=O)CCCOCn1ccc(=O)[nH]c1=O)c1ccc(F)c(…`
CHEMBL3664420 ChEMBL	P33316	7.52 ~30.2 nM	523.6 Da LogP 2.60 TPSA 119.5	1 viol.	✓ Clean	`O=c1ccn(COCCCS(=O)(=O)N[C@@H](c2ccc(F)c(OCC3CC3…`
CHEMBL2147976 ChEMBL	P33316	7.51 ~30.9 nM	483.6 Da LogP 3.12 TPSA 110.3	✓ Ro5	✓ Clean	`CC(C)(NS(=O)(=O)c1cccc(OC2CCCC2)c1)c1ccc(Cn2ccc…`
CHEMBL2147980 ChEMBL	P33316	7.48 ~33.1 nM	461.6 Da LogP 2.95 TPSA 110.3	✓ Ro5	✓ Clean	`CC(C)(CC/C=C/Cn1ccc(=O)[nH]c1=O)NS(=O)(=O)c1ccc…`
CHEMBL2057599 ChEMBL	P33316	7.46 ~34.7 nM	451.5 Da LogP 1.84 TPSA 119.5	✓ Ro5	✓ Clean	`CC(C)(CCCOCn1ccc(=O)[nH]c1=O)NS(=O)(=O)c1cccc(O…`
DWT ChEMBL	P33316	7.43 ~37.2 nM	503.5 Da LogP 5.75 TPSA 97.6	2 viol.	✓ Clean	`Cc1ccc(cc1Nc2c3cn(nc3nc(n2)c4cccnc4)C)C(=O)Nc5c…`
CHEMBL2147985 ChEMBL	P33316	7.41 ~38.9 nM	433.5 Da LogP 1.95 TPSA 110.3	✓ Ro5	✓ Clean	`C[C@@H](NS(=O)(=O)CC/C=C/Cn1ccc(=O)[nH]c1=O)c1c…`
CHEMBL2057909 ChEMBL	P33316	7.40 ~39.8 nM	437.5 Da LogP 1.37 TPSA 119.5	✓ Ro5	✓ Clean	`C[C@@H](NS(=O)(=O)CCCOCn1ccc(=O)[nH]c1=O)c1cccc…`
CHEMBL3659896 ChEMBL	P33316	7.40 ~39.8 nM	483.6 Da LogP 2.15 TPSA 119.5	✓ Ro5	✓ Clean	`CC(C)[C@@H](NS(=O)(=O)CCCOCn1ccc(=O)[nH]c1=O)c1…`
CHEMBL3664407 ChEMBL	P33316	7.40 ~39.8 nM	469.5 Da LogP 2.04 TPSA 119.5	✓ Ro5	✓ Clean	`C[C@@H](NS(=O)(=O)CCCOCn1ccc(=O)[nH]c1=O)c1ccc(…`
CHEMBL3664409 ChEMBL	P33316	7.40 ~39.8 nM	451.5 Da LogP 1.76 TPSA 119.5	✓ Ro5	✓ Clean	`CC[C@@H](NS(=O)(=O)CCCOCn1ccc(=O)[nH]c1=O)c1ccc…`
CHEMBL3664423 ChEMBL	P33316	7.40 ~39.8 nM	465.6 Da LogP 2.29 TPSA 119.5	✓ Ro5	✓ Clean	`CC[C@@H](NS(=O)(=O)CCCOCn1ccc(=O)[nH]c1=O)c1ccc…`
CHEMBL3664464 ChEMBL	P33316	7.40 ~39.8 nM	451.5 Da LogP 2.09 TPSA 110.3	✓ Ro5	✓ Clean	`C[C@@H](NS(=O)(=O)CC/C=C/Cn1ccc(=O)[nH]c1=O)c1c…`
CHEMBL3664511 ChEMBL	P33316	7.40 ~39.8 nM	451.5 Da LogP 1.49 TPSA 119.5	✓ Ro5	✓ Clean	`CC(C)(COCCCn1ccc(=O)[nH]c1=O)NS(=O)(=O)c1cccc(O…`
CHEMBL2147986 ChEMBL	P33316	7.39 ~40.7 nM	447.6 Da LogP 2.48 TPSA 110.3	✓ Ro5	✓ Clean	`C[C@@H](NS(=O)(=O)CC/C=C/Cn1ccc(=O)[nH]c1=O)c1c…`
CHEMBL2163852 ChEMBL	P33316	7.24 ~57.5 nM	423.5 Da LogP 2.74 TPSA 94.8	✓ Ro5	✓ Clean	`C[C@@H](Cn1nncc1CCCCn1ccc(=O)[nH]c1=O)c1cccc(OC…`
CHEMBL3659894 ChEMBL	P33316	7.22 ~60.3 nM	451.5 Da LogP 1.90 TPSA 119.5	✓ Ro5	✓ Clean	`C[C@@H](NS(=O)(=O)CCCOCn1ccc(=O)[nH]c1=O)c1cccc…`
CHEMBL2057601 ChEMBL	P33316	7.21 ~61.7 nM	437.5 Da LogP 1.37 TPSA 119.5	✓ Ro5	✓ Clean	`CC(NS(=O)(=O)CCCOCn1ccc(=O)[nH]c1=O)c1cccc(OCC2…`
CHEMBL2163866 ChEMBL	P33316	7.17 ~67.6 nM	471.5 Da LogP 2.38 TPSA 115.0	✓ Ro5	✓ Clean	`CC[C@@](O)(Cn1nncc1CCCCn1ccc(=O)[nH]c1=O)c1ccc(…`
CHEMBL3664465 ChEMBL	P33316	7.16 ~69.2 nM	453.5 Da LogP 2.32 TPSA 110.3	✓ Ro5	✓ Clean	`C[C@@H](NS(=O)(=O)CCCCCn1ccc(=O)[nH]c1=O)c1ccc(…`
CHEMBL2147975 ChEMBL	P33316	7.14 ~72.4 nM	469.6 Da LogP 2.59 TPSA 110.3	✓ Ro5	✓ Clean	`CC(C)(NS(=O)(=O)c1cccc(OCC2CC2)c1)c1ccc(Cn2ccc(…`
CHEMBL2147977 ChEMBL	P33316	7.14 ~72.4 nM	479.5 Da LogP 2.44 TPSA 110.3	✓ Ro5	✓ Clean	`CC(C)(NS(=O)(=O)c1cccc(OCC(F)F)c1)c1ccc(Cn2ccc(…`
CHEMBL2147987 ChEMBL	P33316	7.09 ~81.3 nM	443.5 Da LogP 1.81 TPSA 110.3	✓ Ro5	✓ Clean	`C[C@@H](NS(=O)(=O)CC/C=C/Cn1ccc(=O)[nH]c1=O)c1c…`
CHEMBL3664425 ChEMBL	P33316	7.05 ~89.1 nM	437.5 Da LogP 1.51 TPSA 119.5	✓ Ro5	✓ Clean	`CC[C@@H](NS(=O)(=O)CCCOCn1ccc(=O)[nH]c1=O)c1ccc…`
CHEMBL3664408 ChEMBL	P33316	7.00 ~100.0 nM	483.6 Da LogP 2.15 TPSA 119.5	✓ Ro5	✓ Clean	`CC(C)C(NS(=O)(=O)CCCOCn1ccc(=O)[nH]c1=O)c1ccc(F…`
CHEMBL3664419 ChEMBL	P33316	7.00 ~100.0 nM	535.6 Da LogP 2.68 TPSA 119.5	1 viol.	✓ Clean	`O=c1ccn(COCCCS(=O)(=O)N[C@H](c2ccc(F)cc2)c2ccc(…`
CHEMBL3664422 ChEMBL	P33316	7.00 ~100.0 nM	481.5 Da LogP 1.90 TPSA 119.5	✓ Ro5	✓ Clean	`O=c1ccn(COCCCS(=O)(=O)N[C@@H](c2ccc(F)c(OCC3CC3…`
CHEMBL3664449 ChEMBL	P33316	6.96 ~109.6 nM	465.5 Da LogP 1.36 TPSA 119.5	✓ Ro5	✓ Clean	`C[C@@H](NS(=O)(=O)CCCOCn1ccc(=O)[nH]c1=O)c1ccc(…`
CHEMBL3664500 ChEMBL	P33316	6.96 ~109.6 nM	470.6 Da LogP 1.98 TPSA 123.1	✓ Ro5	✓ Clean	`CC(C)(NS(=O)(=O)c1cccc(OCC2CC2)c1)c1ccc(Cn2ccc(…`
CHEMBL3664469 ChEMBL	P33316	6.92 ~120.2 nM	449.6 Da LogP 2.71 TPSA 110.3	✓ Ro5	✓ Clean	`C[C@@H](NS(=O)(=O)CCCCCn1ccc(=O)[nH]c1=O)c1cccc…`
CHEMBL3664472 ChEMBL	P33316	6.92 ~120.2 nM	435.5 Da LogP 2.18 TPSA 110.3	✓ Ro5	✓ Clean	`C[C@@H](NS(=O)(=O)CCCCCn1ccc(=O)[nH]c1=O)c1cccc…`
CHEMBL3664499 ChEMBL	P33316	6.89 ~128.8 nM	449.5 Da LogP 1.59 TPSA 119.5	✓ Ro5	✓ Clean	`O=c1ccn(COCCCC2(NS(=O)(=O)c3cccc(OCC4CC4)c3)CC2…`
CHEMBL3664414 ChEMBL	P33316	6.85 ~141.3 nM	451.5 Da LogP 1.90 TPSA 119.5	✓ Ro5	✓ Clean	`CC(NS(=O)(=O)CCCOCn1ccc(=O)[nH]c1=O)c1cccc(OC2C…`
CHEMBL3664430 ChEMBL	P33316	6.85 ~141.3 nM	485.5 Da LogP 1.28 TPSA 128.7	✓ Ro5	✓ Clean	`C[C@@H](NS(=O)(=O)CCCOCn1ccc(=O)[nH]c1=O)c1ccc(…`
CHEMBL3664442 ChEMBL	P33316	6.85 ~141.3 nM	447.5 Da LogP 1.23 TPSA 119.5	✓ Ro5	✓ Clean	`C[C@@H](NS(=O)(=O)CCCOCn1ccc(=O)[nH]c1=O)c1cccc…`
CHEMBL3664493 ChEMBL	P33316	6.85 ~141.3 nM	461.5 Da LogP 1.69 TPSA 119.5	✓ Ro5	✓ Clean	`CC(C)(CCCOCn1ccc(=O)[nH]c1=O)NS(=O)(=O)c1cccc(O…`
CHEMBL2048477 ChEMBL	P33316	6.82 ~151.4 nM	417.5 Da LogP 3.14 TPSA 75.2	✓ Ro5	✓ Clean	`O=C(CCCn1ccc(=O)[nH]c1=O)N1CCC[C@H]1C(c1ccccc1)…`
CHEMBL2163856 ChEMBL	P33316	6.82 ~151.4 nM	453.5 Da LogP 2.24 TPSA 115.0	✓ Ro5	✓ Clean	`CC[C@@](O)(Cn1nncc1CCCCn1ccc(=O)[nH]c1=O)c1cccc…`
CHEMBL2163863 ChEMBL	P33316	6.82 ~151.4 nM	467.6 Da LogP 2.63 TPSA 115.0	✓ Ro5	✓ Clean	`CC[C@@](O)(Cn1nncc1CCCCn1ccc(=O)[nH]c1=O)c1cccc…`
CHEMBL3664418 ChEMBL	P33316	6.82 ~151.4 nM	455.5 Da LogP 1.51 TPSA 119.5	✓ Ro5	✓ Clean	`CC(NS(=O)(=O)CCCOCn1ccc(=O)[nH]c1=O)c1ccc(F)c(O…`
CHEMBL3659897 ChEMBL	P33316	6.80 ~158.5 nM	499.6 Da LogP 2.40 TPSA 119.5	✓ Ro5	✓ Clean	`O=c1ccn(COCCCS(=O)(=O)NC(c2ccccc2)c2cccc(OCC3CC…`
CHEMBL3664426 ChEMBL	P33316	6.80 ~158.5 nM	455.5 Da LogP 1.48 TPSA 119.5	✓ Ro5	✓ Clean	`O=c1ccn(COCCCS(=O)(=O)NCc2ccc(F)c(OC3CCCC3)c2)c…`
CHEMBL2163865 ChEMBL	P33316	6.77 ~169.8 nM	455.5 Da LogP 1.43 TPSA 124.3	✓ Ro5	✓ Clean	`CC[C@@](O)(Cn1nncc1CCOCn1ccc(=O)[nH]c1=O)c1cccc…`
CHEMBL3664404 ChEMBL	P33316	6.72 ~190.5 nM	497.6 Da LogP 2.46 TPSA 119.5	✓ Ro5	✓ Clean	`CCC(CC)(NS(=O)(=O)CCCOCn1ccc(=O)[nH]c1=O)c1ccc(…`
CHEMBL2163851 ChEMBL	P33316	6.68 ~208.9 nM	409.5 Da LogP 2.18 TPSA 94.8	✓ Ro5	✓ Clean	`O=c1ccn(CCCCc2cnnn2CCc2cccc(OCC3CC3)c2)c(=O)[nH…`
CHEMBL2163857 ChEMBL	P33316	6.68 ~208.9 nM	467.6 Da LogP 2.77 TPSA 115.0	✓ Ro5	✓ Clean	`CC[C@@](O)(Cn1nncc1CCCCn1ccc(=O)[nH]c1=O)c1cccc…`
CHEMBL3659900 ChEMBL	P33316	6.68 ~208.9 nM	479.6 Da LogP 2.32 TPSA 119.5	✓ Ro5	✓ Clean	`CCC(CC)(NS(=O)(=O)CCCOCn1ccc(=O)[nH]c1=O)c1cccc…`
CHEMBL3664401 ChEMBL	P33316	6.68 ~208.9 nM	569.7 Da LogP 3.19 TPSA 128.7	1 viol.	✓ Clean	`O=c1ccn(COCCCS(=O)(=O)NC(c2cccc(OCC3CC3)c2)c2cc…`
CHEMBL3664429 ChEMBL	P33316	6.68 ~208.9 nM	467.5 Da LogP 1.14 TPSA 128.7	✓ Ro5	✓ Clean	`C[C@@H](NS(=O)(=O)CCCOCn1ccc(=O)[nH]c1=O)c1cccc…`
CHEMBL2048476 ChEMBL	P33316	6.64 ~229.1 nM	597.8 Da LogP 5.70 TPSA 95.4	2 viol.	✓ Clean	`O=C(CCCn1ccc(=O)[nH]c1=O)N1CCC[C@H]1C(O)(c1cccc…`
CHEMBL3664434 ChEMBL	P33316	6.64 ~229.1 nM	465.5 Da LogP 1.52 TPSA 119.5	✓ Ro5	✓ Clean	`C[C@@H](NS(=O)(=O)CCCOCn1ccc(=O)[nH]c1=O)c1cccc…`
CHEMBL3664435 ChEMBL	P33316	6.64 ~229.1 nM	483.4 Da LogP 1.66 TPSA 119.5	✓ Ro5	✓ Clean	`C[C@@H](NS(=O)(=O)CCCOCn1ccc(=O)[nH]c1=O)c1ccc(…`
CHEMBL3664403 ChEMBL	P33316	6.62 ~239.9 nM	535.6 Da LogP 2.68 TPSA 119.5	1 viol.	✓ Clean	`O=c1ccn(COCCCS(=O)(=O)NC(c2ccc(F)cc2)c2ccc(F)c(…`
CHEMBL3664494 ChEMBL	P33316	6.62 ~239.9 nM	465.6 Da LogP 2.37 TPSA 119.5	✓ Ro5	✓ Clean	`CC(C)(CCCOCn1ccc(=O)[nH]c1=O)NS(=O)(=O)c1cccc(O…`
CHEMBL3664477 ChEMBL	P33316	6.60 ~251.2 nM	439.5 Da LogP 1.93 TPSA 110.3	✓ Ro5	✓ Clean	`CC[C@@H](NS(=O)(=O)CCCn1ccc(=O)[nH]c1=O)c1ccc(F…`
CHEMBL3664405 ChEMBL	P33316	6.57 ~269.2 nM	437.5 Da LogP 1.34 TPSA 119.5	✓ Ro5	✓ Clean	`O=c1ccn(COCCCS(=O)(=O)NCc2cccc(OC3CCCC3)c2)c(=O…`
CHEMBL3664480 ChEMBL	P33316	6.57 ~269.2 nM	448.5 Da LogP 1.07 TPSA 113.5	✓ Ro5	✓ Clean	`O=c1ccn(CC2CCN(S(=O)(=O)NCc3cccc(OCC4CC4)c3)CC2…`
CHEMBL2048480 ChEMBL	P33316	6.55 ~281.8 nM	505.5 Da LogP 1.94 TPSA 112.5	1 viol.	✓ Clean	`O=c1ccn(CCCS(=O)(=O)N2CCC[C@@H]2C(O)(c2cccc(F)c…`
CHEMBL3664421 ChEMBL	P33316	6.55 ~281.8 nM	477.6 Da LogP 2.08 TPSA 119.5	✓ Ro5	✓ Clean	`O=c1ccn(COCCCS(=O)(=O)NC2(c3cccc(OCC4CC4)c3)CCC…`
CHEMBL2046464 ChEMBL	P33316	6.54 ~288.4 nM	433.5 Da LogP 2.24 TPSA 95.4	✓ Ro5	✓ Clean	`O=C(CCCn1ccc(=O)[nH]c1=O)N1CCC[C@H]1C(O)(c1cccc…`
CHEMBL2048443 ChEMBL	P33316	6.52 ~302.0 nM	556.3 Da LogP 0.86 TPSA 223.9	2 viol.	✓ Clean	`O=c1ccn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)CP(=O)(…`
CHEMBL2048481 ChEMBL	P33316	6.51 ~309.0 nM	505.5 Da LogP 1.94 TPSA 112.5	1 viol.	✓ Clean	`O=c1ccn(CCCS(=O)(=O)N2CCC[C@@H]2C(O)(c2ccc(F)cc…`
CHEMBL3664439 ChEMBL	P33316	6.51 ~309.0 nM	439.5 Da LogP 1.62 TPSA 119.5	✓ Ro5	✓ Clean	`CC(C)COc1cccc([C@@H](C)NS(=O)(=O)CCCOCn2ccc(=O)…`
CHEMBL1234349 ChEMBL	P33316	6.50 ~316.2 nM	469.6 Da LogP 1.66 TPSA 112.5	✓ Ro5	✓ Clean	`O=c1ccn(CCCS(=O)(=O)N2CCC[C@@H]2C(O)(c2ccccc2)c…`
CHEMBL3659899 ChEMBL	P33316	6.48 ~331.1 nM	423.5 Da LogP 1.12 TPSA 119.5	✓ Ro5	✓ Clean	`C[C@@H](NS(=O)(=O)CCCOCn1ccc(=O)[nH]c1=O)c1cccc…`
CHEMBL3664413 ChEMBL	P33316	6.48 ~331.1 nM	465.6 Da LogP 2.01 TPSA 119.5	✓ Ro5	✓ Clean	`CC(C)C(NS(=O)(=O)CCCOCn1ccc(=O)[nH]c1=O)c1cccc(…`
CHEMBL3664424 ChEMBL	P33316	6.48 ~331.1 nM	477.6 Da LogP 2.29 TPSA 119.5	✓ Ro5	✓ Clean	`O=c1ccn(COCCCS(=O)(=O)N[C@@H](c2cccc(OC3CCCC3)c…`
CHEMBL3664502 ChEMBL	P33316	6.48 ~331.1 nM	423.5 Da LogP 0.81 TPSA 119.5	✓ Ro5	✓ Clean	`O=c1ccn(COCCCS(=O)(=O)NCc2cccc(OCC3CC3)c2)c(=O)…`
CHEMBL2057600 ChEMBL	P33316	6.47 ~338.8 nM	451.5 Da LogP 1.54 TPSA 119.5	✓ Ro5	✓ Clean	`CC(C)(NS(=O)(=O)CCCOCn1ccc(=O)[nH]c1=O)c1cccc(O…`
CHEMBL2147978 ChEMBL	P33316	6.47 ~338.8 nM	407.5 Da LogP 1.64 TPSA 110.3	✓ Ro5	✓ Clean	`COc1cccc(S(=O)(=O)NC(C)(C)CC/C=C/Cn2ccc(=O)[nH]…`
CHEMBL2048469 ChEMBL	P33316	6.46 ~346.7 nM	469.5 Da LogP 2.52 TPSA 95.4	✓ Ro5	✓ Clean	`O=C(CCCn1ccc(=O)[nH]c1=O)N1CCC[C@H]1C(O)(c1cccc…`
CHEMBL2163867 ChEMBL	P33316	6.46 ~346.7 nM	471.5 Da LogP 2.38 TPSA 115.0	✓ Ro5	✓ Clean	`CC[C@](O)(Cn1nncc1CCCCn1ccc(=O)[nH]c1=O)c1ccc(F…`
CHEMBL3664478 ChEMBL	P33316	6.46 ~346.7 nM	505.5 Da LogP 2.70 TPSA 110.3	1 viol.	✓ Clean	`O=c1ccn(CCCS(=O)(=O)N[C@H](c2ccc(F)cc2)c2ccc(F)…`
CHEMBL2163861 ChEMBL	P33316	6.44 ~363.1 nM	439.5 Da LogP 2.01 TPSA 115.0	✓ Ro5	✓ Clean	`C=CCOc1cccc([C@@](O)(CC)Cn2nncc2CCCCn2ccc(=O)[n…`
CHEMBL3664410 ChEMBL	P33316	6.44 ~363.1 nM	469.5 Da LogP 1.68 TPSA 119.5	✓ Ro5	✓ Clean	`CC(C)(NS(=O)(=O)CCCOCn1ccc(=O)[nH]c1=O)c1ccc(F)…`
CHEMBL3664412 ChEMBL	P33316	6.44 ~363.1 nM	463.6 Da LogP 1.76 TPSA 119.5	✓ Ro5	✓ Clean	`O=c1ccn(COCCCS(=O)(=O)NC(c2cccc(OCC3CC3)c2)C2CC…`
CHEMBL3664443 ChEMBL	P33316	6.43 ~371.5 nM	435.5 Da LogP 0.98 TPSA 119.5	✓ Ro5	✓ Clean	`C#C[C@H](C)Oc1cccc([C@@H](C)NS(=O)(=O)CCCOCn2cc…`
CHEMBL3664508 ChEMBL	P33316	6.42 ~380.2 nM	505.5 Da LogP 1.94 TPSA 112.5	1 viol.	✓ Clean	`O=c1ccn(CCCS(=O)(=O)N2CCCC2C(O)(c2cccc(F)c2)c2c…`
CHEMBL2163877 ChEMBL	P33316	6.41 ~389.0 nM	409.5 Da LogP 2.18 TPSA 94.8	✓ Ro5	✓ Clean	`O=c1ccn(CCCCc2cnnn2CCc2ccccc2OCC2CC2)c(=O)[nH]1`
CHEMBL3664507 ChEMBL	P33316	6.40 ~398.1 nM	505.5 Da LogP 1.94 TPSA 112.5	1 viol.	✓ Clean	`O=c1ccn(CCCS(=O)(=O)N2CCCC2C(O)(c2ccc(F)cc2)c2c…`
CHEMBL2147984 ChEMBL	P33316	6.39 ~407.4 nM	465.5 Da LogP 2.27 TPSA 110.3	✓ Ro5	✓ Clean	`C[C@@H](NS(=O)(=O)c1ccc(Cn2ccc(=O)[nH]c2=O)cc1)…`
CHEMBL3664436 ChEMBL	P33316	6.39 ~407.4 nM	501.4 Da LogP 2.12 TPSA 119.5	1 viol.	✓ Clean	`C[C@@H](NS(=O)(=O)CCCOCn1ccc(=O)[nH]c1=O)c1cccc…`
CHEMBL3664445 ChEMBL	P33316	6.39 ~407.4 nM	429.5 Da LogP 0.93 TPSA 119.5	✓ Ro5	✓ Clean	`C[C@@H](NS(=O)(=O)CCCOCn1ccc(=O)[nH]c1=O)c1cccc…`
CHEMBL3664475 ChEMBL	P33316	6.39 ~407.4 nM	419.5 Da LogP 1.39 TPSA 110.3	✓ Ro5	✓ Clean	`O=c1ccn(C/C=C/CCS(=O)(=O)NCc2cccc(OCC3CC3)c2)c(…`
CHEMBL2147983 ChEMBL	P33316	6.37 ~426.6 nM	469.6 Da LogP 2.95 TPSA 110.3	✓ Ro5	✓ Clean	`C[C@@H](NS(=O)(=O)c1ccc(Cn2ccc(=O)[nH]c2=O)cc1)…`
CHEMBL3664448 ChEMBL	P33316	6.37 ~426.6 nM	439.5 Da LogP 1.76 TPSA 119.5	✓ Ro5	✓ Clean	`CC[C@H](C)Oc1cccc([C@@H](C)NS(=O)(=O)CCCOCn2ccc…`
CHEMBL3664447 ChEMBL	P33316	6.34 ~457.1 nM	439.5 Da LogP 1.76 TPSA 119.5	✓ Ro5	✓ Clean	`CC[C@@H](C)Oc1cccc([C@@H](C)NS(=O)(=O)CCCOCn2cc…`
CHEMBL3664503 ChEMBL	P33316	6.34 ~457.1 nM	453.5 Da LogP 0.75 TPSA 128.7	✓ Ro5	✓ Clean	`C[C@@H](NS(=O)(=O)CCCOCn1ccc(=O)[nH]c1=O)c1cccc…`
CHEMBL3664444 ChEMBL	P33316	6.33 ~467.7 nM	435.5 Da LogP 0.98 TPSA 119.5	✓ Ro5	✓ Clean	`C#C[C@@H](C)Oc1cccc([C@@H](C)NS(=O)(=O)CCCOCn2c…`
CHEMBL3664506 ChEMBL	P33316	6.32 ~478.6 nM	469.6 Da LogP 1.66 TPSA 112.5	✓ Ro5	✓ Clean	`O=c1ccn(CCCS(=O)(=O)N2CCCC2C(O)(c2ccccc2)c2cccc…`
CHEMBL3664441 ChEMBL	P33316	6.31 ~489.8 nM	451.5 Da LogP 1.76 TPSA 119.5	✓ Ro5	✓ Clean	`C[C@@H](NS(=O)(=O)CCCOCn1ccc(=O)[nH]c1=O)c1cccc…`
CHEMBL3664433 ChEMBL	P33316	6.29 ~512.9 nM	453.6 Da LogP 2.01 TPSA 119.5	✓ Ro5	✓ Clean	`C[C@@H](NS(=O)(=O)CCCOCn1ccc(=O)[nH]c1=O)c1cccc…`
CHEMBL3664454 ChEMBL	P33316	6.29 ~512.9 nM	451.5 Da LogP 1.76 TPSA 119.5	✓ Ro5	✓ Clean	`C[C@@H](NS(=O)(=O)CCCOCn1ccc(=O)[nH]c1=O)c1cccc…`
CHEMBL3664467 ChEMBL	P33316	6.28 ~524.8 nM	421.5 Da LogP 1.62 TPSA 110.3	✓ Ro5	✓ Clean	`O=c1ccn(CCCCCS(=O)(=O)NCc2cccc(OCC3CC3)c2)c(=O)…`
CHEMBL2163860 ChEMBL	P33316	6.26 ~549.5 nM	455.6 Da LogP 2.48 TPSA 115.0	✓ Ro5	✓ Clean	`CC[C@@](O)(Cn1nncc1CCCCn1ccc(=O)[nH]c1=O)c1cccc…`

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
ZINC116099733 ZINC	0.844	451.5 Da LogP 1.90 TPSA 119.5	✓ Ro5	✓ Clean	`C[C@@H](NS(=O)(=O)CCCOCn1ccc(=O)[nH]c1=O)c1cccc…`
ZINC8217150 ZINC	0.778	388.2 Da LogP -1.59 TPSA 197.6	✓ Ro5	✓ Clean	`O=c1ccn([C@H]2C[C@H](O)[C@@H](CO[P@@](=O)(O)OP(…`
ZINC13514392 ZINC	0.769	308.2 Da LogP -1.71 TPSA 151.1	✓ Ro5	✓ Clean	`O=c1ccn([C@@H]2C[C@@H](O)[C@@H](COP(=O)(O)O)O2)…`
ZINC1532629 ZINC	0.769	308.2 Da LogP -1.71 TPSA 151.1	✓ Ro5	✓ Clean	`O=c1ccn([C@@H]2C[C@@H](O)[C@H](COP(=O)(O)O)O2)c…`
ZINC3869888 ZINC	0.769	308.2 Da LogP -1.71 TPSA 151.1	✓ Ro5	✓ Clean	`O=c1ccn([C@@H]2C[C@H](O)[C@H](COP(=O)(O)O)O2)c(…`
ZINC3869889 ZINC	0.769	308.2 Da LogP -1.71 TPSA 151.1	✓ Ro5	✓ Clean	`O=c1ccn([C@H]2C[C@H](O)[C@H](COP(=O)(O)O)O2)c(=…`
ZINC3869890 ZINC	0.769	308.2 Da LogP -1.71 TPSA 151.1	✓ Ro5	✓ Clean	`O=c1ccn([C@H]2C[C@@H](O)[C@H](COP(=O)(O)O)O2)c(…`
ZINC4228260 ZINC	0.769	308.2 Da LogP -1.71 TPSA 151.1	✓ Ro5	✓ Clean	`O=c1ccn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)O)O2)c(…`
ZINC6524723 ZINC	0.769	308.2 Da LogP -1.71 TPSA 151.1	✓ Ro5	✓ Clean	`O=c1ccn([C@@H]2C[C@H](O)[C@@H](COP(=O)(O)O)O2)c…`
ZINC12501922 ZINC	0.750	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[…`
ZINC13436738 ZINC	0.750	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	0.750	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	0.750	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	0.750	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…`
ZINC863947970 ZINC	0.614	348.4 Da LogP 3.61 TPSA 64.3	✓ Ro5	✓ Clean	`N#CCCCC(=O)N1CCC[C@@H]1C(O)(c1ccccc1)c1ccccc1`
ZINC105325 ZINC	0.593	228.2 Da LogP -1.82 TPSA 104.6	✓ Ro5	✓ Clean	`O=c1ccn([C@@H]2C[C@@H](O)[C@H](CO)O2)c(=O)[nH]1`
ZINC155696 ZINC	0.593	228.2 Da LogP -1.82 TPSA 104.6	✓ Ro5	✓ Clean	`O=c1ccn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]1`
ZINC2556389 ZINC	0.593	228.2 Da LogP -1.82 TPSA 104.6	✓ Ro5	✓ Clean	`O=c1ccn([C@H]2C[C@@H](O)[C@H](CO)O2)c(=O)[nH]1`
ZINC3635934 ZINC	0.593	228.2 Da LogP -1.82 TPSA 104.6	✓ Ro5	✓ Clean	`O=c1ccn([C@@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]1`
ZINC3869842 ZINC	0.593	228.2 Da LogP -1.82 TPSA 104.6	✓ Ro5	✓ Clean	`O=c1ccn([C@H]2C[C@H](O)[C@H](CO)O2)c(=O)[nH]1`
ZINC4124398 ZINC	0.593	228.2 Da LogP -1.82 TPSA 104.6	✓ Ro5	✓ Clean	`O=c1ccn([C@H]2C[C@@H](O)[C@@H](CO)O2)c(=O)[nH]1`
ZINC56350 ZINC	0.593	228.2 Da LogP -1.82 TPSA 104.6	✓ Ro5	✓ Clean	`O=c1ccn([C@@H]2C[C@H](O)[C@H](CO)O2)c(=O)[nH]1`
ZINC8613701 ZINC	0.593	228.2 Da LogP -1.82 TPSA 104.6	✓ Ro5	✓ Clean	`O=c1ccn([C@@H]2C[C@@H](O)[C@@H](CO)O2)c(=O)[nH]1`
ZINC585081098 ZINC	0.578	365.4 Da LogP 3.77 TPSA 55.4	✓ Ro5	✓ Clean	`O=S(=O)(CCC(F)(F)F)NCc1cccc(OC2CCCCC2)c1`
ZINC863947978 ZINC	0.571	325.4 Da LogP 2.56 TPSA 49.8	✓ Ro5	✓ Clean	`COCC(=O)N1CCC[C@@H]1C(O)(c1ccccc1)c1ccccc1`
ZINC5618789 ZINC	0.565	470.5 Da LogP 3.19 TPSA 93.6	✓ Ro5	✓ Clean	`O=c1ccn([C@H]2C[C@@H](O)[C@@H](COC(c3ccccc3)(c3…`
ZINC5618790 ZINC	0.565	470.5 Da LogP 3.19 TPSA 93.6	✓ Ro5	✓ Clean	`O=c1ccn([C@H]2C[C@@H](O)[C@H](COC(c3ccccc3)(c3c…`
ZINC5618792 ZINC	0.565	470.5 Da LogP 3.19 TPSA 93.6	✓ Ro5	✓ Clean	`O=c1ccn([C@H]2C[C@H](O)[C@@H](COC(c3ccccc3)(c3c…`
ZINC5618793 ZINC	0.565	470.5 Da LogP 3.19 TPSA 93.6	✓ Ro5	✓ Clean	`O=c1ccn([C@H]2C[C@H](O)[C@H](COC(c3ccccc3)(c3cc…`
ZINC35636069 ZINC	0.557	404.2 Da LogP -2.62 TPSA 217.8	1 viol.	✓ Clean	`O=c1ccn([C@@H]2O[C@H](CO[P@](=O)(O)OP(=O)(O)O)[…`
ZINC40655887 ZINC	0.557	404.2 Da LogP -2.62 TPSA 217.8	1 viol.	✓ Clean	`O=c1ccn([C@@H]2O[C@H](CO[P@](=O)(O)OP(=O)(O)O)[…`
ZINC40655889 ZINC	0.557	404.2 Da LogP -2.62 TPSA 217.8	1 viol.	✓ Clean	`O=c1ccn([C@@H]2O[C@H](CO[P@@](=O)(O)OP(=O)(O)O)…`
ZINC44460318 ZINC	0.557	404.2 Da LogP -2.62 TPSA 217.8	1 viol.	✓ Clean	`O=c1ccn([C@H]2O[C@@H](CO[P@@](=O)(O)OP(=O)(O)O)…`
ZINC4490939 ZINC	0.557	404.2 Da LogP -2.62 TPSA 217.8	1 viol.	✓ Clean	`O=c1ccn([C@@H]2O[C@H](CO[P@@](=O)(O)OP(=O)(O)O)…`
ZINC8585026 ZINC	0.557	404.2 Da LogP -2.62 TPSA 217.8	1 viol.	✓ Clean	`O=c1ccn([C@H]2O[C@@H](CO[P@@](=O)(O)OP(=O)(O)O)…`
ZINC8585028 ZINC	0.557	404.2 Da LogP -2.62 TPSA 217.8	1 viol.	✓ Clean	`O=c1ccn([C@@H]2O[C@@H](CO[P@@](=O)(O)OP(=O)(O)O…`
ZINC8585030 ZINC	0.557	404.2 Da LogP -2.62 TPSA 217.8	1 viol.	✓ Clean	`O=c1ccn([C@H]2O[C@@H](CO[P@@](=O)(O)OP(=O)(O)O)…`
ZINC8585032 ZINC	0.557	404.2 Da LogP -2.62 TPSA 217.8	1 viol.	✓ Clean	`O=c1ccn([C@@H]2O[C@@H](CO[P@@](=O)(O)OP(=O)(O)O…`
ZINC13673329 ZINC	0.556	382.4 Da LogP -0.10 TPSA 127.7	✓ Ro5	✓ Clean	`Cc1ccc(S(=O)(=O)OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3…`
ZINC71842002 ZINC	0.552	445.6 Da LogP 2.04 TPSA 76.7	✓ Ro5	✓ Clean	`O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)NCCCN1CC…`
ZINC31438809 ZINC	0.547	468.1 Da LogP -1.47 TPSA 244.1	2 viol.	✓ Clean	`O=c1ccn([C@@H]2O[C@H](CO[P@@](=O)(O)O[P@@](=O)(…`
ZINC4918789 ZINC	0.544	258.2 Da LogP -2.46 TPSA 124.8	✓ Ro5	✓ Clean	`O=c1ccn([C@@H]2C[C@H](O)[C@H](O)[C@H](CO)O2)c(=…`
ZINC4918794 ZINC	0.544	258.2 Da LogP -2.46 TPSA 124.8	✓ Ro5	✓ Clean	`O=c1ccn([C@H]2C[C@H](O)[C@H](O)[C@H](CO)O2)c(=O…`
ZINC4918798 ZINC	0.544	258.2 Da LogP -2.46 TPSA 124.8	✓ Ro5	✓ Clean	`O=c1ccn([C@@H]2C[C@@H](O)[C@H](O)[C@H](CO)O2)c(…`
ZINC4918802 ZINC	0.544	258.2 Da LogP -2.46 TPSA 124.8	✓ Ro5	✓ Clean	`O=c1ccn([C@H]2C[C@@H](O)[C@H](O)[C@H](CO)O2)c(=…`
ZINC585128462 ZINC	0.544	338.4 Da LogP 1.79 TPSA 83.6	✓ Ro5	✓ Clean	`NC(=O)CC(=O)N1CCC[C@@H]1C(O)(c1ccccc1)c1ccccc1`
ZINC12503831 ZINC	0.542	324.2 Da LogP -2.73 TPSA 171.3	✓ Ro5	✓ Clean	`O=c1ccn([C@H]2O[C@H](COP(=O)(O)O)[C@H](O)[C@H]2…`
ZINC2123545 ZINC	0.542	324.2 Da LogP -2.73 TPSA 171.3	✓ Ro5	✓ Clean	`O=c1ccn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H…`
ZINC36377965 ZINC	0.542	324.2 Da LogP -2.73 TPSA 171.3	✓ Ro5	✓ Clean	`O=c1ccn([C@@H]2O[C@H](COP(=O)(O)O)[C@H](O)[C@@H…`
ZINC9235501 ZINC	0.542	324.2 Da LogP -2.73 TPSA 171.3	✓ Ro5	✓ Clean	`O=c1ccn([C@@H]2O[C@@H](COP(=O)(O)O)[C@H](O)[C@H…`

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 A0A0H3H054

Chemistry

Pathways

KEGG R02100 BioCyc DUTP-PYROP-RXN