Protein target profile

KP13_02055

Queuine tRNA-ribosyltransferase

Genome: KpKP13 Gene: AHE46058.1 3D evidence: AlphaFold DB model + ColabFold model UniProt A0A0H3GJ23

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Length 388

Pocket druggability 0.64

Direct ligand evidence 0 116 total records

Functional annotation 1 EC 7 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

Core gene across strains Marked as conserved by both pan-genome tools: Roary and CoreCruncher. Moderate predicted binding pocket FPocket selected-pocket score 0.64. This supports review but is not experimental validation. Second pocket predictor agrees P2Rank predicted binding-site probability 0.91. Structure available AlphaFold DB model + ColabFold model 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 (%): 48.889 Lower values reduce human off-target concern.
Human E-value: 6.42e-40
Gut microbiome similarity: 31.4% of screened genomes Lower prevalence suggests narrower overlap with the screened gut microbiome.

Essentiality

Essential (DEG): Y
DEG identity (%): 81.746 Higher values support similarity to known essential genes.
DEG E-value: 0.0 Smaller values mean stronger essential-gene similarity.

Localization

Localization: Cytoplasmic

Structure confidence

ColabFold pLDDT: 94.15 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 0.64

Structure A0A0H3GJ23

Pocket Pocket 1

P2Rank 0.908

Structure A0A0H3GJ23

Pocket Pocket 1

ColabFold model

FPocket 0.677 · Pocket 1

P2Rank 0.888 · Pocket 1

Core conservation Conserved core gene

Roary core

CoreCruncher core

Gut microbiome 1488 / 4744 genomes with a hit

Prevalence 31.4%

Cross-references

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

Sequence

UniProt A0A0H3GJ23

Chemistry

ChEMBL DWT ChEMBL CHEMBL14926 ChEMBL CHEMBL14913 ChEMBL CHEMBL418720 ChEMBL PE0

Sequence

Primary amino-acid sequence viewer.

MKTSDCFSDAGASMKFELDTTDGRARRGRLVFERGVVETPAFMPVGTYGTVKGMTPEEVEATGAQIILGNTFHLWLRPGQEIMKLHGDLHDFMQWKGPILTDSGGFQVFSLGDIRKITEQGVHFRNPINGDPIFLDPEKSMEIQYDLGSDIVMIFDECTPYPADWDYAKRSMEMSLRWAKRSRDRFDSLGNKNALFGIIQGSVYEDLRDISVKGLVEIGFDGYAVGGLAVGEPKEDMHRILEHVCPQIPADKPRYLMGVGKPEDLVEGVRRGIDMFDCVMPTRNARNGHLFVTDGVVKIRNAKHKSDTAPLDAECDCYTCRNYSRAYLHHLDRCNEILGARLNTIHNLRYYQRLMAGLRKAIEEGKLESFVTDFYQRQGRTVPPLNVD

Functional annotations

Enzyme classification and Gene Ontology terms linked to this protein.

1 EC 7 GO

Enzyme Commission (EC)

2.4.2.29

Gene Ontology (GO)

GO:0016763 Catalysis of the transfer of a pentosyl group from one compound (donor) to another (acceptor).
GO:0008479 Catalysis of the reaction: guanosine34 in tRNA + queuine = guanine + queuosine34 in tRNA.
GO:0101030 OBSOLETE. The modification of a tRNA anticodon loop by replacing guanine with queuonine. Reaction is tRNA guanine + queuine = tRNA queuine + guanine.
GO:0006400 The covalent alteration of one or more nucleotides within a tRNA molecule to produce a tRNA molecule with a sequence that differs from that coded genetically.
GO:0005829 The part of the cytoplasm that does not contain organelles but which does contain other particulate matter, such as protein complexes.
GO:0046872 Binding to a metal ion.
GO:0008616 The chemical reactions and pathways resulting in the formation of queuosines, a series of nucleosides found in position 34 of tRNA and having an additional pentenyl ring added via an NH group to the methyl group of 7-methylguanosine. The pentenyl ring may carry other substituents. The wobble nucleoside of the tRNA sequence (position 34) corresponds to the first position of the anticodon.

Sequence domains and features

Domain and signature matches imported from InterPro and related databases.

14 records

Show feature table

Start	End	DB	Term	Name
24	377	Pfam	PF01702	Queuine tRNA-ribosyltransferase
24	377	InterPro	IPR002616	tRNA-guanine(15) transglycosylase-like
16	381	NCBIfam	TIGR00449	tRNA-guanine transglycosylase
16	381	InterPro	IPR002616	tRNA-guanine(15) transglycosylase-like
3	381	Gene3D	G3DSA:3.20.20.105	-
3	381	InterPro	IPR036511	Queuine tRNA-ribosyltransferase-like
14	382	FunFam	G3DSA:3.20.20.105:FF:000001	Queuine tRNA-ribosyltransferase
14	383	PANTHER	PTHR46499	QUEUINE TRNA-RIBOSYLTRANSFERASE
14	377	Hamap	MF_00168	Queuine tRNA-ribosyltransferase [tgt].
14	377	InterPro	IPR004803	tRNA-guanine transglycosylase
16	381	NCBIfam	TIGR00430	tRNA guanosine(34) transglycosylase Tgt
16	381	InterPro	IPR004803	tRNA-guanine transglycosylase
14	377	SUPERFAMILY	SSF51713	tRNA-guanine transglycosylase
14	377	InterPro	IPR036511	Queuine tRNA-ribosyltransferase-like

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

0.64

Likely same site as P2Rank 1 1.2 Å 20 shared residues 95% 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

0.908

Likely same site as FPocket 1 1.2 Å 20 shared residues 95% of smaller site

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Surrounding area

Site 2 P2Rank #2

0.257

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Surrounding area

Site 3 P2Rank #3

0.004

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Surrounding area

Site 4 P2Rank #4

0.003

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Surrounding area

Residue sets

UniProt: Active site:264-264 Nucleophile

UniProt: Active site:89-89 Proton acceptor

UniProt: Binding site:143-143

UniProt: Binding site:187-187

UniProt: Binding site:214-214

UniProt: Binding site:302-302

UniProt: Binding site:304-304

UniProt: Binding site:307-307

UniProt: Binding site:333-333

UniProt: Binding site:89-93

Binding pockets · FPocket

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

Site 1 FPocket #1

0.677

Likely same site as P2Rank 1 1.3 Å 22 shared residues 92% of smaller site

Unusual size

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Surrounding area

Site 2 FPocket #5

0.336

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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

0.888

Likely same site as FPocket 1 1.3 Å 22 shared residues 92% of smaller site

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Surrounding area

Site 2 P2Rank #2

0.298

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Surrounding area

Site 3 P2Rank #3

0.008

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Surrounding area

Site 4 P2Rank #4

0.008

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Surrounding area

Site 5 P2Rank #5

0.008

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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_A0A0H3GJ23	AlphaFold DB	—	—	full sequence	—	Viewing
ColabFold KP13_02055	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.

116 records

Chemistry signal

Structural and bioactivity evidence are both available for this target.

Direct evidence 0 same-protein records

Transferred evidence 66 records from similar proteins

Structural ligands 61 0 loaded crystals

Measured bioactivity 5 direct and transferred ChEMBL records

Proposed compounds 50 similarity-based ZINC candidates

Best available ligand signal

1UD PDB via homolog 404.4 Da · LogP 0.10 · TPSA 160.4 Open detail RCSB PDB

1WJ PDB via homolog Detail RCSB PDB

1WK PDB via homolog Detail RCSB PDB

2MQ PDB via homolog Detail RCSB PDB

2WU 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
1UD RCSB PDB	4KWO	P28720	404.4 Da LogP 0.10 TPSA 160.4	✓ Ro5	✓ Clean	`CNc1[nH]c2cc3c(c(c2n1)CC[C@@H]4[C@H]([C@H]([C@@…`
1WJ RCSB PDB	4LBU	P28720	404.4 Da LogP 0.10 TPSA 160.4	✓ Ro5	✓ Clean	`CNc1[nH]c2cc3c(c(c2n1)CC[C@@H]4[C@H]([C@H]([C@@…`
1WK RCSB PDB	4LEQ	P28720	390.4 Da LogP -0.55 TPSA 171.4	1 viol.	✓ Clean	`CNc1[nH]c2cc3c(c(c2n1)CC[C@@H]4[C@H]([C@H]([C@@…`
2MQ RCSB PDB	3GC5	P28720	273.3 Da LogP -0.08 TPSA 138.5	✓ Ro5	✓ Clean	`CNc1[nH]c2c(n1)cc3c(c2CCN)N=C(NC3=O)N`
2WU RCSB PDB	4PUK	P28720	230.2 Da LogP 0.42 TPSA 112.5	✓ Ro5	✓ Clean	`CNc1[nH]c2cc3c(cc2n1)C(=O)NC(=N3)N`
2YL RCSB PDB	4Q4M	P28720	188.2 Da LogP 0.41 TPSA 84.7	✓ Ro5	✓ Clean	`c1ccc(cc1)C2=NC(=O)NC(=N2)N`
2YM RCSB PDB	4Q4O	P28720	327.4 Da LogP 1.28 TPSA 115.7	✓ Ro5	✓ Clean	`c1c2c(cc3c1nc([nH]3)NCCN4CCCCC4)NC(=NC2=O)N`
2YO RCSB PDB	4Q4P	P28720	312.4 Da LogP 1.70 TPSA 89.7	✓ Ro5	✓ Clean	`c1c2c(cc3c1nc([nH]3)NCCN4CCCCC4)NC=NC2=O`
2YV RCSB PDB	4Q8T	P28720	320.4 Da LogP 2.04 TPSA 112.5	✓ Ro5	✓ Clean	`c1ccc(cc1)CCNc2[nH]c3cc4c(cc3n2)N=C(NC4=O)N`
2YW RCSB PDB	4Q8U	P28720	378.4 Da LogP 1.82 TPSA 138.8	✓ Ro5	✓ Clean	`COC(=O)c1ccc(cc1)CCNc2[nH]c3cc4c(cc3n2)N=C(NC4=…`
2YX RCSB PDB	4Q8V	P28720	345.4 Da LogP 1.91 TPSA 136.3	✓ Ro5	✓ Clean	`c1cc(ccc1CCNc2[nH]c3cc4c(cc3n2)N=C(NC4=O)N)C#N`
2YY RCSB PDB	4Q8W	P28720	364.4 Da LogP 1.73 TPSA 149.8	✓ Ro5	✓ Clean	`c1cc(ccc1CCNc2[nH]c3cc4c(cc3n2)N=C(NC4=O)N)C(=O…`
46L RCSB PDB	5SW3	P28720	166.2 Da LogP 0.85 TPSA 53.4	✓ Ro5	✓ Clean	`CN(C)c1ccc(cn1)C(=O)O`
5NT RCSB PDB	5EGR	P28720	265.3 Da LogP -1.41 TPSA 140.1	1 viol.	✓ Clean	`c1c(c2c([nH]1)C(=O)NC(=N2)N)[C@H]3[C@@H](C[C@H]…`
6H8 RCSB PDB	5J9O	P28720	204.2 Da LogP 0.91 TPSA 102.6	✓ Ro5	✓ Clean	`[H]/N=C(/N)\Nc1ccc2c(c1)[nH]c(n2)NC`
6H9 RCSB PDB	5J9N	P28720	205.2 Da LogP 0.21 TPSA 95.8	✓ Ro5	✓ Clean	`CNc1[nH]c2ccc(cc2n1)C(=O)NN`
6HD RCSB PDB	5J9M	P28720	190.2 Da LogP 0.70 TPSA 83.8	✓ Ro5	✓ Clean	`CNc1[nH]c2ccc(cc2n1)C(=O)N`
6JX RCSB PDB	5JGO	P28720	314.3 Da LogP 1.58 TPSA 124.8	✓ Ro5	✓ Clean	`CNc1[nH]c2cc3c(cc2n1)C(=O)NC(=N3)NC(=O)OCC=C`
6MM RCSB PDB	5JSW	P28720	458.5 Da LogP 1.19 TPSA 158.6	✓ Ro5	✓ Clean	`CC1(OC[C@]2(O1)[C@H]3[C@@H]([C@H](O2)CNc4[nH]c5…`
6MQ RCSB PDB	5JSV	P28720	402.4 Da LogP 0.68 TPSA 149.4	✓ Ro5	✓ Clean	`CC1(O[C@@H]2[C@H](O[C@H]([C@@H]2O1)OC)CNc3[nH]c…`
6N1 RCSB PDB	5JT6	P28720	304.4 Da LogP -0.09 TPSA 108.3	✓ Ro5	✓ Clean	`c1cc2c(cc1C(=O)NN)[nH]c(n2)NCCN3CCOCC3`
6N2 RCSB PDB	5JT7	P28720	303.4 Da LogP 0.61 TPSA 115.1	✓ Ro5	✓ Clean	`[H]/N=C(/N)\Nc1ccc2c(c1)nc([nH]2)NCCN3CCOCC3`
6NK RCSB PDB	5JT5	P28720	289.3 Da LogP 0.41 TPSA 96.3	✓ Ro5	✓ Clean	`c1cc2c(cc1C(=O)N)[nH]c(n2)NCCN3CCOCC3`
6OK RCSB PDB	5JXQ	P28720	364.4 Da LogP 1.57 TPSA 132.7	✓ Ro5	✓ Clean	`c1cc(ccc1CCNc2[nH]c3cc4c(cc3n2)N=C(NC4=O)N)CCO`
725 RCSB PDB	5LPO	P28720	418.5 Da LogP 0.76 TPSA 149.4	✓ Ro5	✓ Clean	`CNc1[nH]c2c(n1)cc3c(c2CC[C@@H]4[C@H]([C@H]([C@@…`
726 RCSB PDB	5LPS	P28720	462.5 Da LogP 0.77 TPSA 158.6	✓ Ro5	✓ Clean	`CNc1[nH]c2cc3c(c(c2n1)CC[C@@H]4[C@H]([C@@H]([C@…`
72C RCSB PDB	5LPP	P28720	430.5 Da LogP 1.25 TPSA 149.4	✓ Ro5	✓ Clean	`CC1(O[C@@H]2[C@H](O[C@H]([C@@H]2O1)OC)CCc3c4c(c…`
810 RCSB PDB	5JGM	P28720	302.3 Da LogP 1.41 TPSA 124.8	✓ Ro5	✓ Clean	`CCOC(=O)NC1=Nc2cc3c(cc2C(=O)N1)[nH]c(n3)NC`
9DG RCSB PDB	1Q2R	P28720	150.1 Da LogP -0.17 TPSA 87.6	✓ Ro5	✓ Clean	`c1c[nH]c2c1N=C(NC2=O)N`
AAQ RCSB PDB	3GC4	P28720	363.4 Da LogP 1.76 TPSA 124.5	✓ Ro5	✓ Clean	`CNc1[nH]c2cc3c(c(c2n1)CCNCc4ccccc4)N=C(NC3=O)N`
AFQ RCSB PDB	3GE7	P28720	355.4 Da LogP 1.75 TPSA 124.5	✓ Ro5	✓ Clean	`CNc1[nH]c2cc3c(c(c2n1)CCNCC4CCCC4)N=C(NC3=O)N`
AMH RCSB PDB	5V3C	P28720	157.2 Da LogP 0.84 TPSA 63.3	✓ Ro5	✓ Clean	`C1CC(CCC1CN)C(=O)O`
AZA RCSB PDB	5UTJ	P28720	153.1 Da LogP -1.67 TPSA 107.3	✓ Ro5	✓ Clean	`c12c([nH]nn1)NC(=O)NC2=O`
BDI RCSB PDB	2Z1W	P28720	208.2 Da LogP 0.28 TPSA 94.4	✓ Ro5	✓ Clean	`CCCCc1[nH]c2c(n1)C(=O)NNC2=O`
BPQ RCSB PDB	3BLL	P28720	279.3 Da LogP 0.86 TPSA 125.9	✓ Ro5	✓ Clean	`CC(C)(C)OC(=O)NCc1c[nH]c2c1C(=O)NC(=N2)N`
CKR RCSB PDB	4PUJ	P28720	329.4 Da LogP 0.13 TPSA 125.0	✓ Ro5	✓ Clean	`c1c2c(cc3c1nc([nH]3)NCCN4CCOCC4)N=C(NC2=O)N`
DQU RCSB PDB	1Q4W	P28720	176.2 Da LogP 0.50 TPSA 98.0	✓ Ro5	✓ Clean	`c1cc2c(cc1N)c(nc(n2)N)O`
DTT RCSB PDB	6YGW	P28720	154.3 Da LogP -0.43 TPSA 40.5	✓ Ro5	✓ Clean	`C([C@@H]([C@H](CS)O)O)S`
E48 RCSB PDB	6FPU	P28720	458.5 Da LogP 1.19 TPSA 158.6	✓ Ro5	✓ Clean	`CC1(O[C@@H]2CO[C@@]3([C@H]([C@@H]2O1)OC(O3)(C)C…`
E4E RCSB PDB	6FMN	P28720	362.3 Da LogP -1.11 TPSA 171.4	1 viol.	✓ Clean	`CO[C@H]1[C@@H]([C@@H]([C@H](O1)CNc2[nH]c3cc4c(c…`
E89 RCSB PDB	5I06	P28720	335.4 Da LogP 2.18 TPSA 109.7	✓ Ro5	✓ Clean	`COc1ccc(cc1)CCc2c3c(cc4c2N=C(NC4=O)N)[nH]cn3`
F63 RCSB PDB	6FSO	P28720	204.2 Da LogP 2.19 TPSA 47.3	✓ Ro5	✓ Clean	`CNCc1ccc(o1)Oc2cccnc2`
GGB RCSB PDB	5UTI	P28720	176.2 Da LogP -1.80 TPSA 134.5	✓ Ro5	✓ Clean	`[H]/N=C(\N)/NOCC[C@@H](C(=O)O)N`
GUN RCSB PDB	2POT	P28720	151.1 Da LogP -0.77 TPSA 100.5	✓ Ro5	✓ Clean	`c1[nH]c2c(n1)C(=O)NC(=N2)N`
ITE RCSB PDB	6YH2	P28720	215.2 Da LogP 0.84 TPSA 86.5	✓ Ro5	✓ Clean	`CNc1[nH]c2cc3c(cc2n1)N=CNC3=O`
K75 RCSB PDB	6RKQ	P28720	254.3 Da LogP 1.22 TPSA 91.1	✓ Ro5	✓ Clean	`CC#CC1c2cc3c(cc2N=C(N1)N)[nH]c(n3)NC`
K7H RCSB PDB	6RKT	P28720	216.2 Da LogP 0.65 TPSA 91.1	✓ Ro5	✓ Clean	`CNc1[nH]c2cc3c(cc2n1)CNC(=N3)N`
MLI RCSB PDB	6FV5	B8ZXI1	102.0 Da LogP -3.12 TPSA 80.3	✓ Ro5	✓ Clean	`C(C(=O)[O-])C(=O)[O-]`
NE8 RCSB PDB	5I07	P28720	305.3 Da LogP 2.17 TPSA 100.5	✓ Ro5	✓ Clean	`c1ccc(cc1)CCc2c3c(cc4c2N=C(NC4=O)N)[nH]cn3`
NEZ RCSB PDB	5I03	P28720	319.4 Da LogP 2.48 TPSA 100.5	✓ Ro5	✓ Clean	`Cc1ccc(cc1)CCc2c3c(cc4c2N=C(NC4=O)N)[nH]cn3`
OQH RCSB PDB	6YGV	P28720	205.3 Da LogP 1.79 TPSA 46.2	✓ Ro5	✓ Clean	`CCNC(=O)CCC(=O)c1ccccc1`
OQN RCSB PDB	6YH3	P28720	334.4 Da LogP 2.21 TPSA 112.5	✓ Ro5	✓ Clean	`CNc1[nH]c2c(n1)cc3c(c2CCc4ccccc4)N=C(NC3=O)N`
OQQ RCSB PDB	6YGS	P28720	402.4 Da LogP 3.23 TPSA 112.5	✓ Ro5	✓ Clean	`CNc1[nH]c2cc3c(c(c2n1)CCc4ccc(cc4)C(F)(F)F)NC(=…`
PK2 RCSB PDB	3EOS	P28720	369.5 Da LogP 2.14 TPSA 124.5	✓ Ro5	✓ Clean	`CNc1[nH]c2cc3c(c(c2n1)CCNCC4CCCCC4)N=C(NC3=O)N`
PQ0 RCSB PDB	1P0B	P28720	175.2 Da LogP -0.29 TPSA 111.3	✓ Ro5	✓ Clean	`c1c(c2c([nH]1)N=C(NC2=O)N)C#N`
PRF RCSB PDB	1P0E	P28720	179.2 Da LogP -0.71 TPSA 113.6	✓ Ro5	✓ Clean	`c1c(c2c([nH]1)N=C(NC2=O)N)CN`
QEI RCSB PDB	4HQV	P28720	277.3 Da LogP -1.42 TPSA 140.1	1 viol.	✓ Clean	`c1c(c2c([nH]1)N=C(NC2=O)N)CN[C@H]3C=C[C@@H]([C@…`
S60 RCSB PDB	3C2Y	P28720	215.2 Da LogP 0.69 TPSA 100.5	✓ Ro5	✓ Clean	`Cc1[nH]c2cc3c(cc2n1)N=C(NC3=O)N`
S98 RCSB PDB	4Q4S	P28720	312.4 Da LogP 2.06 TPSA 112.5	✓ Ro5	✓ Clean	`c1cc(sc1)CNc2[nH]c3cc4c(cc3n2)N=C(NC4=O)N`
SAQ RCSB PDB	4Q4Q	P28720	297.3 Da LogP 2.47 TPSA 86.5	✓ Ro5	✓ Clean	`c1cc(sc1)CNc2[nH]c3cc4c(cc3n2)N=CNC4=O`
SQO RCSB PDB	4Q4R	P28720	314.3 Da LogP 0.54 TPSA 98.9	✓ Ro5	✓ Clean	`c1c2c(cc3c1[nH]c(n3)NCCN4CCOCC4)N=CNC2=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
DWT ChEMBL	Q9H974	9.39 ~0.4 nM	503.5 Da LogP 5.75 TPSA 97.6	2 viol.	✓ Clean	`Cc1ccc(cc1Nc2c3cn(nc3nc(n2)c4cccnc4)C)C(=O)Nc5c…`
CHEMBL14926 ChEMBL	P28720	7.00 ~100.0 nM	298.4 Da LogP 2.79 TPSA 98.0	✓ Ro5	✓ Clean	`Nc1cc(CSc2ccccc2)c2nc(N)nc(O)c2c1`
CHEMBL14913 ChEMBL	P28720	6.60 ~251.2 nM	177.2 Da LogP 0.02 TPSA 97.8	✓ Ro5	✓ Clean	`Cc1cnc2nc(N)nc(O)c2n1`
CHEMBL418720 ChEMBL	P28720	6.52 ~302.0 nM	227.2 Da LogP 0.95 TPSA 91.7	✓ Ro5	✓ Clean	`Nc1cccc2cc3c(=O)[nH][nH]c(=O)c3cc12`
PE0 ChEMBL	P28720	6.22 ~602.6 nM	163.1 Da LogP -0.70 TPSA 97.5	✓ Ro5	✓ Clean	`c1cnc2c(n1)C(=O)NC(=N2)N`

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
ZINC4277396 ZINC	1.000	204.2 Da LogP 2.19 TPSA 47.3	✓ Ro5	✓ Clean	`CNCc1ccc(Oc2cccnc2)o1`
ZINC6622451 ZINC	1.000	277.3 Da LogP -1.42 TPSA 140.0	1 viol.	✓ Clean	`Nc1nc2[nH]cc(CN[C@H]3C=C[C@H](O)[C@@H]3O)c2c(=O…`
ZINC98179049 ZINC	0.718	205.2 Da LogP 1.39 TPSA 67.0	✓ Ro5	✓ Clean	`CNc1nc2cc(C(=O)OC)ccc2[nH]1`
ZINC34431574 ZINC	0.710	218.2 Da LogP 1.89 TPSA 33.2	✓ Ro5	✓ Clean	`CN(C)c1ccc(C(=O)C(F)(F)F)cn1`
ZINC72225140 ZINC	0.688	226.3 Da LogP 2.38 TPSA 33.2	✓ Ro5	✓ Clean	`CN(C)c1ccc(C(=O)c2ccccc2)cn1`
ZINC3660789 ZINC	0.680	208.3 Da LogP 3.16 TPSA 52.0	✓ Ro5	✓ Clean	`Nc1cccc2cc3c(N)cccc3cc12`
ZINC1598902 ZINC	0.667	267.3 Da LogP 2.97 TPSA 46.2	✓ Ro5	✓ Clean	`O=C(CCC(=O)c1ccccc1)NCc1ccccc1`
ZINC19731749 ZINC	0.667	228.3 Da LogP 2.55 TPSA 53.4	✓ Ro5	✓ Clean	`CN(c1ccccc1)c1ccc(C(=O)O)cn1`
ZINC4219094 ZINC	0.667	249.3 Da LogP 1.24 TPSA 83.5	✓ Ro5	✓ Clean	`O=C(O)CCNC(=O)CCC(=O)c1ccccc1`
ZINC12407316 ZINC	0.654	246.3 Da LogP 1.31 TPSA 53.2	✓ Ro5	✓ Clean	`c1ccc2[nH]c(NCCN3CCOCC3)nc2c1`
ZINC32335815 ZINC	0.647	221.3 Da LogP 1.68 TPSA 45.2	✓ Ro5	✓ Clean	`CN(C)c1ccc(C(=O)NC(C)(C)C)cn1`
ZINC18207009 ZINC	0.645	249.3 Da LogP 2.50 TPSA 58.6	✓ Ro5	✓ Clean	`O=c1nc(-c2ccccc2)nc(-c2ccccc2)[nH]1`
ZINC15023086 ZINC	0.641	324.4 Da LogP 3.04 TPSA 75.3	✓ Ro5	✓ Clean	`CCNC(=O)c1cccc(NC(=O)CCC(=O)c2ccccc2)c1`
ZINC161099 ZINC	0.630	238.3 Da LogP 3.53 TPSA 34.1	✓ Ro5	✓ Clean	`O=C(CCC(=O)c1ccccc1)c1ccccc1`
ZINC12817109 ZINC	0.629	281.4 Da LogP 3.01 TPSA 46.2	✓ Ro5	✓ Clean	`O=C(CCC(=O)c1ccccc1)NCCc1ccccc1`
ZINC32152170 ZINC	0.629	255.3 Da LogP 2.42 TPSA 36.4	✓ Ro5	✓ Clean	`CN(C)c1ccc(C(=O)N(C)c2ccccc2)cn1`
ZINC32906050 ZINC	0.629	219.3 Da LogP 1.38 TPSA 36.4	✓ Ro5	✓ Clean	`CN(C)c1ccc(C(=O)N2CCCC2)cn1`
ZINC37108985 ZINC	0.629	208.3 Da LogP 1.87 TPSA 53.4	✓ Ro5	✓ Clean	`CC(C)CN(C)c1ccc(C(=O)O)cn1`
ZINC9974955 ZINC	0.625	215.0 Da LogP 0.41 TPSA 74.4	✓ Ro5	✓ Clean	`O=c1[nH]c(Br)nc2[nH]cnc12`
ZINC2180778 ZINC	0.618	233.3 Da LogP 2.56 TPSA 46.2	✓ Ro5	✓ Clean	`CC(C)(C)NC(=O)CCC(=O)c1ccccc1`
ZINC32152393 ZINC	0.611	276.3 Da LogP 0.45 TPSA 56.8	✓ Ro5	✓ Clean	`CC(=O)N1CCN(C(=O)c2ccc(N(C)C)nc2)CC1`
ZINC46112270 ZINC	0.611	247.3 Da LogP 2.16 TPSA 36.4	✓ Ro5	✓ Clean	`CN(C)c1ccc(C(=O)N2CCCCCC2)cn1`
ZINC46126087 ZINC	0.611	261.4 Da LogP 2.55 TPSA 36.4	✓ Ro5	✓ Clean	`CN(C)c1ccc(C(=O)N2CCCCCCC2)cn1`
ZINC85221760 ZINC	0.611	252.3 Da LogP 2.15 TPSA 79.7	✓ Ro5	✓ Clean	`CN(C(=O)OC(C)(C)C)c1ccc(C(=O)O)cn1`
ZINC344400 ZINC	0.606	253.3 Da LogP 3.29 TPSA 46.2	✓ Ro5	✓ Clean	`O=C(CCC(=O)c1ccccc1)Nc1ccccc1`
ZINC29678270 ZINC	0.605	298.4 Da LogP 0.31 TPSA 92.3	✓ Ro5	✓ Clean	`CS(=O)(=O)NCCNC(=O)CCC(=O)c1ccccc1`
ZINC96637825 ZINC	0.604	257.3 Da LogP 2.60 TPSA 57.8	✓ Ro5	✓ Clean	`O=c1[nH]c(NCc2cccs2)nc2ccccc12`
ZINC103598261 ZINC	0.600	297.4 Da LogP 2.36 TPSA 86.6	✓ Ro5	✓ Clean	`O=C(O)[C@H]1CC[C@@H](CNC[C@H]2CC[C@@H](C(=O)O)C…`
ZINC32301786 ZINC	0.600	285.4 Da LogP 1.86 TPSA 61.4	✓ Ro5	✓ Clean	`CN(C)c1ccc(NC(=O)c2ccc(N(C)C)nc2)cn1`
ZINC426388111 ZINC	0.600	241.3 Da LogP 2.41 TPSA 46.1	✓ Ro5	✓ Clean	`CC(=O)c1ccc(-c2ccc(N(C)C)nc2)nc1`
ZINC8423456 ZINC	0.600	338.4 Da LogP 2.97 TPSA 75.3	✓ Ro5	✓ Clean	`CCc1ccccc1NC(=O)CNC(=O)CCC(=O)c1ccccc1`
ZINC58244012 ZINC	0.595	330.4 Da LogP 2.60 TPSA 75.3	✓ Ro5	✓ Clean	`CCNC(=O)C1(NC(=O)CCC(=O)c2ccccc2)CCCCC1`
ZINC13092170 ZINC	0.595	311.3 Da LogP 2.66 TPSA 83.5	✓ Ro5	✓ Clean	`O=C(CCC(=O)c1ccccc1)NCc1ccc(C(=O)O)cc1`
ZINC1591893 ZINC	0.595	247.3 Da LogP 2.96 TPSA 46.2	✓ Ro5	✓ Clean	`CCCCCC(=O)NCCC(=O)c1ccccc1`
ZINC670452464 ZINC	0.590	330.4 Da LogP 2.10 TPSA 70.2	✓ Ro5	✓ Clean	`Cc1nc2ccc(C(=O)NCCCCCN3CCOCC3)cc2[nH]1`
ZINC307584691 ZINC	0.588	208.3 Da LogP 1.51 TPSA 53.4	✓ Ro5	✓ Clean	`CN(C)c1ccc(C(C)(C)C(=O)O)cn1`
ZINC3126915 ZINC	0.588	235.2 Da LogP 0.85 TPSA 83.5	✓ Ro5	✓ Clean	`O=C(O)CCC(=O)NCC(=O)c1ccccc1`
ZINC34347588 ZINC	0.588	206.2 Da LogP 0.55 TPSA 58.2	✓ Ro5	✓ Clean	`CCNC(=O)CNC(=O)c1ccccc1`
ZINC231484748 ZINC	0.583	255.2 Da LogP 0.26 TPSA 117.5	✓ Ro5	✓ Clean	`Nc1nc(-c2ccccc2)nc2[nH]c(=O)c(=O)[nH]c12`
ZINC37082619 ZINC	0.583	208.3 Da LogP 2.01 TPSA 53.4	✓ Ro5	✓ Clean	`CCN(c1ccc(C(=O)O)cn1)C(C)C`
ZINC37095369 ZINC	0.583	208.3 Da LogP 2.02 TPSA 53.4	✓ Ro5	✓ Clean	`CCCN(CC)c1ccc(C(=O)O)cn1`
ZINC9388479 ZINC	0.583	310.4 Da LogP 3.25 TPSA 75.3	✓ Ro5	✓ Clean	`CC(=O)Nc1ccc(NC(=O)CCC(=O)c2ccccc2)cc1`
ZINC1597526081 ZINC	0.579	270.3 Da LogP 2.98 TPSA 53.4	✓ Ro5	✓ Clean	`CCc1ccc(CN(C)c2ccc(C(=O)O)cn2)cc1`
ZINC270910655 ZINC	0.579	247.3 Da LogP 0.95 TPSA 53.5	✓ Ro5	✓ Clean	`CN(C)c1ccc(C(=O)N2CCC(=O)CC2)cn1`
ZINC32335825 ZINC	0.579	235.3 Da LogP 2.07 TPSA 45.2	✓ Ro5	✓ Clean	`CCC(C)(C)NC(=O)c1ccc(N(C)C)nc1`
ZINC3324422 ZINC	0.579	281.4 Da LogP 3.85 TPSA 46.2	✓ Ro5	✓ Clean	`CCc1ccc(NC(=O)CCC(=O)c2ccccc2)cc1`
ZINC48791124 ZINC	0.579	251.4 Da LogP 1.34 TPSA 36.4	✓ Ro5	✓ Clean	`CN(C)c1ccc(C(=O)N2CCSCC2)cn1`
ZINC5062627 ZINC	0.579	285.3 Da LogP 3.11 TPSA 46.2	✓ Ro5	✓ Clean	`O=C(CCC(=O)c1ccccc1)NCc1ccc(F)cc1`
ZINC79142931 ZINC	0.579	317.4 Da LogP 4.12 TPSA 46.2	✓ Ro5	✓ Clean	`O=C(CCC(=O)c1ccccc1)NCc1cccc2ccccc12`
ZINC9882337 ZINC	0.579	301.8 Da LogP 3.62 TPSA 46.2	✓ Ro5	✓ Clean	`O=C(CCC(=O)c1ccccc1)NCc1ccc(Cl)cc1`

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.