Protein target profile

KP13_03332

Leucyl-tRNA synthetase

Genome: KpKP13 Gene: AHE45711.1 leuS 3D evidence: AlphaFold DB model + ColabFold model UniProt A0A0H3GQ31

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Length 868

Pocket druggability 0.782

Direct ligand evidence 0 92 total records

Functional annotation 1 EC 8 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 0.78, 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 0.78. 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 (%): 72.973 Lower values reduce human off-target concern.
Human E-value: 9.06e-12
Gut microbiome similarity: 4.2% of screened genomes Lower prevalence suggests narrower overlap with the screened gut microbiome.

Essentiality

Essential (DEG): Y
DEG identity (%): 95.507 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: 93.41 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 0.782

Structure A0A0H3GQ31

Pocket Pocket 18

P2Rank 0.957

Structure A0A0H3GQ31

Pocket Pocket 1

ColabFold model

FPocket 0.706 · Pocket 34

P2Rank 0.99 · Pocket 1

Core conservation Conserved core gene

Roary core

CoreCruncher core

Gut microbiome 199 / 4744 genomes with a hit

Prevalence 4.2%

Cross-references

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

Sequence

UniProt A0A0H3GQ31

Chemistry

ChEMBL LSS ChEMBL CHEMBL4204314 ChEMBL CHEMBL4160841 ChEMBL OW2 ChEMBL OW5 ChEMBL HQ5 ChEMBL CHEMBL4163450 ChEMBL CHEMBL4171058 ChEMBL CHEMBL4163140 ChEMBL CHEMBL4172643 ChEMBL CHEMBL4159778 ChEMBL CHEMBL4161986 ChEMBL OVB ChEMBL CHEMBL4467328 ChEMBL CHEMBL4167692 ChEMBL CHEMBL4451258 ChEMBL OVK ChEMBL CHEMBL4852287 ChEMBL OVQ ChEMBL OVW ChEMBL CHEMBL4174152 ChEMBL CHEMBL4171458 ChEMBL OVT ChEMBL OVH ChEMBL OVN ChEMBL CHEMBL1163069 ChEMBL CHEMBL3265242 ChEMBL CHEMBL3265243 ChEMBL YSA ChEMBL YSC ChEMBL YSU

Sequence

Primary amino-acid sequence viewer.

MKTGPLAAMQEQYRPEEIESKVQLHWDENRTFEVTEDESKEKYYCLSMLPYPSGRLHMGHVRNYTIGDVIARYQRMLGKNVLQPIGWDAFGLPAEGAAVKNNTAPAPWTYDNIAYMKNQLKMLGFGYDWSRELATCTPEYYRWEQKFFTELYKKGLVYKKTSAVNWCPNDQTVLANEQVIDGCCWRCDTKVERKEIPQWFIKITAYADELLNDLDKLDHWPDTVKTMQRNWIGRSEGVEISFDVNDYADKLTVYTTRPDTFMGCTYLAVAAGHPLAQQAAANNPALATFIDECRNTKVAEADMATMEKKGVDTGFKAIHPLTGEEIPVWAANFVLMEYGTGAVMAVPGHDQRDYEFASKYGLNIKPVILAADGSEPDLSEQALTEKGVLFNSGEFSGLDYEAGFNAIADKLAAMGVGERKVNYRLRDWGVSRQRYWGAPIPMVTLEDGTVLPTPEDQLPVILPEDVVMDGITSPIKADPEWAKTTVNGQPALRETDTFDTFMESSWYYARYTCPQYQEGMLDSKAANYWLPVDIYIGGIEHAIMHLLYFRFFHKLMRDAGMVNSDEPAKQLLCQGMVLADAFYYVGENGERNWVSPVDAIVERDEKGRIVKAKDAAGHELVYTGMSKMSKSKNNGIDPQVMVERYGADTVRLFMMFASPADMTLEWQESGVEGANRFLKRVWKLVYEHTTKGEVAALNVAALSEDQKALRRDIHKTIAKVTDDIGRRQTFNTAIAAIMELMNKLAKAPQEDEQDRALMQEALLAVVRMLNPFTPHASFTLWRELNGEGDIDNAPWPVADESAMVEDSTLVVVQVNGKVRGKITVAVDATEEQVRERAGQEHLVAKYLDGKTVRKVIYVPGKLLNLVVG

Functional annotations

Enzyme classification and Gene Ontology terms linked to this protein.

1 EC 8 GO

Enzyme Commission (EC)

6.1.1.4

Gene Ontology (GO)

GO:0002161 The hydrolysis of an incorrectly aminoacylated tRNA.
GO:0004812 Catalysis of the formation of aminoacyl-tRNA from ATP, amino acid, and tRNA with the release of diphosphate and AMP.
GO:0006429 The process of coupling leucine to leucyl-tRNA, catalyzed by leucyl-tRNA synthetase. The leucyl-tRNA synthetase is a class-I synthetase. The activated amino acid is transferred to the 2'-OH group of a leucine-accetping tRNA. The 2'-O-aminoacyl-tRNA will ultimately migrate to the 3' position via transesterification.
GO:0006418 The synthesis of aminoacyl tRNA by the formation of an ester bond between the 3'-hydroxyl group of the most 3' adenosine of the tRNA and the alpha carboxylic acid group of an amino acid, to be used in ribosome-mediated polypeptide synthesis.
GO:0005524 Binding to ATP, adenosine 5'-triphosphate, a universally important coenzyme and enzyme regulator.
GO:0000166 Binding to a nucleotide, any compound consisting of a nucleoside that is esterified with (ortho)phosphate or an oligophosphate at any hydroxyl group on the ribose or deoxyribose.
GO:0004823 Catalysis of the reaction: leucine + ATP + tRNA(Leu) = AMP + diphosphate + 2 H+ + Leu-tRNA(Leu).
GO:0005829 The part of the cytoplasm that does not contain organelles but which does contain other particulate matter, such as protein complexes.

Sequence domains and features

Domain and signature matches imported from InterPro and related databases.

55 records

Show feature table

Start	End	DB	Term	Name
579	632	Gene3D	G3DSA:2.20.28.290	-
13	867	NCBIfam	TIGR00396	bacterial-type leucine--tRNA ligase
13	867	InterPro	IPR002302	Leucine-tRNA ligase
50	61	ProSitePatterns	PS00178	Aminoacyl-transfer RNA synthetases class-I signature.
50	61	InterPro	IPR001412	Aminoacyl-tRNA synthetase, class I, conserved site
633	805	Gene3D	G3DSA:1.10.730.10	-
12	867	Hamap	MF_00049_B	Leucine--tRNA ligase [leuS].
12	867	InterPro	IPR002302	Leucine-tRNA ligase
806	868	FunFam	G3DSA:3.10.20.590:FF:000001	Leucine--tRNA ligase
40	242	Gene3D	G3DSA:3.40.50.620	HUPs
40	242	InterPro	IPR014729	Rossmann-like alpha/beta/alpha sandwich fold
234	423	SUPERFAMILY	SSF50677	ValRS/IleRS/LeuRS editing domain
234	423	InterPro	IPR009008	Valyl/Leucyl/Isoleucyl-tRNA synthetase, editing domain
40	257	FunFam	G3DSA:3.40.50.620:FF:000003	Leucine--tRNA ligase
666	784	CDD	cd07958	Anticodon_Ia_Leu_BEm
23	179	Pfam	PF00133	tRNA synthetases class I (I, L, M and V)
23	179	InterPro	IPR002300	Aminoacyl-tRNA synthetase, class Ia
425	580	Pfam	PF00133	tRNA synthetases class I (I, L, M and V)
425	580	InterPro	IPR002300	Aminoacyl-tRNA synthetase, class Ia
626	660	Pfam	PF00133	tRNA synthetases class I (I, L, M and V)
626	660	InterPro	IPR002300	Aminoacyl-tRNA synthetase, class Ia
417	578	Gene3D	G3DSA:3.40.50.620	HUPs
417	578	InterPro	IPR014729	Rossmann-like alpha/beta/alpha sandwich fold
161	177	PRINTS	PR00985	Leucyl-tRNA synthetase signature
161	177	InterPro	IPR002302	Leucine-tRNA ligase
193	206	PRINTS	PR00985	Leucyl-tRNA synthetase signature
193	206	InterPro	IPR002302	Leucine-tRNA ligase
135	152	PRINTS	PR00985	Leucyl-tRNA synthetase signature
135	152	InterPro	IPR002302	Leucine-tRNA ligase
223	242	PRINTS	PR00985	Leucyl-tRNA synthetase signature
223	242	InterPro	IPR002302	Leucine-tRNA ligase
565	575	PRINTS	PR00985	Leucyl-tRNA synthetase signature
565	575	InterPro	IPR002302	Leucine-tRNA ligase
493	511	PRINTS	PR00985	Leucyl-tRNA synthetase signature
493	511	InterPro	IPR002302	Leucine-tRNA ligase
532	554	PRINTS	PR00985	Leucyl-tRNA synthetase signature
532	554	InterPro	IPR002302	Leucine-tRNA ligase
9	51	FunFam	G3DSA:1.10.730.10:FF:000002	Leucine--tRNA ligase
670	867	SUPERFAMILY	SSF47323	Anticodon-binding domain of a subclass of class I aminoacyl-tRNA synthetases
670	867	InterPro	IPR009080	Aminoacyl-tRNA synthetase, class Ia, anticodon-binding
243	416	Gene3D	G3DSA:3.90.740.10	-
243	416	InterPro	IPR009008	Valyl/Leucyl/Isoleucyl-tRNA synthetase, editing domain
10	867	PANTHER	PTHR43740	LEUCYL-TRNA SYNTHETASE
10	867	InterPro	IPR002302	Leucine-tRNA ligase
243	417	FunFam	G3DSA:3.90.740.10:FF:000012	Leucine--tRNA ligase
13	676	SUPERFAMILY	SSF52374	Nucleotidylyl transferase
577	632	FunFam	G3DSA:2.20.28.290:FF:000001	Leucine--tRNA ligase
42	666	CDD	cd00812	LeuRS_core
398	579	FunFam	G3DSA:3.40.50.620:FF:000124	Leucine--tRNA ligase
229	411	Pfam	PF13603	Leucyl-tRNA synthetase, Domain 2
229	411	InterPro	IPR025709	Leucyl-tRNA synthetase, editing domain
807	868	Gene3D	G3DSA:3.10.20.590	-
621	806	FunFam	G3DSA:1.10.730.10:FF:000002	Leucine--tRNA ligase
708	829	Pfam	PF08264	Anticodon-binding domain of tRNA ligase
708	829	InterPro	IPR013155	Methionyl/Valyl/Leucyl/Isoleucyl-tRNA synthetase, anticodon-binding

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 #18

0.782

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Surrounding area

Site 2 FPocket #40

0.51

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Surrounding area

Site 3 FPocket #26

0.218

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Surrounding area

Site 4 FPocket #15

0.217

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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

0.957

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Surrounding area

Site 2 P2Rank #2

0.426

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Surrounding area

Site 3 P2Rank #3

0.329

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Surrounding area

Site 4 P2Rank #4

0.177

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Surrounding area

Site 5 P2Rank #5

0.064

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Surrounding area

Residue sets

UniProt: Binding site:622-622

Binding pockets · FPocket

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

Site 1 FPocket #34

0.706

Likely same site as P2Rank 4 3.9 Å 14 shared residues 93% of smaller site

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Surrounding area

Site 2 FPocket #51

0.371

Likely same site as P2Rank 1 7.8 Å 28 shared residues 72% of smaller site

Unusual size

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Surrounding area

Site 3 FPocket #38

0.227

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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

0.99

Likely same site as FPocket 51 7.8 Å 28 shared residues 72% of smaller site

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Surrounding area

Site 2 P2Rank #2

0.45

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Surrounding area

Site 3 P2Rank #3

0.273

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Surrounding area

Site 4 P2Rank #4

0.092

Likely same site as FPocket 34 3.9 Å 14 shared residues 93% of smaller site

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Surrounding area

Site 5 P2Rank #5

0.066

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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_A0A0H3GQ31	AlphaFold DB	—	—	full sequence	—	Viewing
ColabFold KP13_03332	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.

92 records

Chemistry signal

Structural and bioactivity evidence are both available for this target.

Direct evidence 0 same-protein records

Transferred evidence 42 records from similar proteins

Structural ligands 11 0 loaded crystals

Measured bioactivity 31 direct and transferred ChEMBL records

Proposed compounds 50 similarity-based ZINC candidates

Best available ligand signal

2AD PDB via homolog 266.3 Da · LogP -2.01 · TPSA 145.3 Open detail RCSB PDB

84T PDB via homolog Detail RCSB PDB

9YN PDB via homolog Detail RCSB PDB

FGX PDB via homolog Detail RCSB PDB

ILA 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
2AD RCSB PDB	2BTE	Q7SIE4	266.3 Da LogP -2.01 TPSA 145.3	✓ Ro5	✓ Clean	`c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)…`
84T RCSB PDB	3ZGZ	P07813	460.4 Da LogP -1.33 TPSA 215.2	2 viol.	✓ Clean	`CC(C)[C@H]([C@@H](C(=O)NP(=O)(O)OC[C@@H]1C[C@@H…`
9YN RCSB PDB	5ON3	P07813	379.4 Da LogP -1.48 TPSA 174.4	✓ Ro5	✓ Clean	`CC(C)C[C@@H](C(=O)N[C@@H]1[C@@H]([C@H](O[C@H]1n…`
FGX RCSB PDB	7BZJ	B8ZKS5	655.4 Da LogP 1.43 TPSA 204.5	2 viol.	✓ Clean	`[B-]12(CCc3c1cc(cc3)[C@@H](c4ccc(cc4)SCC(=O)C)O…`
ILA RCSB PDB	4CQN	P07813	458.5 Da LogP -2.65 TPSA 220.6	2 viol.	✓ Clean	`CC[C@H](C)[C@@H](C(=O)NS(=O)(=O)NC[C@@H]1[C@H](…`
LMS RCSB PDB	4AQ7	P07813	346.3 Da LogP -2.75 TPSA 188.7	1 viol.	✓ Clean	`c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)…`
NVA RCSB PDB	1OBH	Q72GM3	117.1 Da LogP 0.20 TPSA 63.3	✓ Ro5	✓ Clean	`CCC[C@@H](C(=O)O)N`
OV8 RCSB PDB	6YKN	Q5FAJ3	478.6 Da LogP -2.00 TPSA 204.9	1 viol.	✓ Clean	`CC(C)C[C@@H](C(=O)NS(=O)(=O)OC[C@@H]1[C@H]([C@H…`
OVZ RCSB PDB	6YKW	Q5FAJ3	568.7 Da LogP -0.16 TPSA 190.9	2 viol.	✓ Clean	`CC(C)C[C@@H](C(=O)NS(=O)(=O)OC[C@@H]1[C@H]([C@H…`
VRT RCSB PDB	5ONH	P07813	365.4 Da LogP -1.73 TPSA 174.4	✓ Ro5	✓ Clean	`CCCC(C(=O)N[C@@H]1[C@@H]([C@H](O[C@H]1n2cnc3c2n…`
WMP RCSB PDB	4K47	B8ZKS5	568.3 Da LogP 0.66 TPSA 193.5	2 viol.	✓ Clean	`[B-]12(c3cc(ccc3CO1)[C@@H](c4ccccc4)O)O[C@H]5[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
LSS ChEMBL	P07813	9.86 ~0.1 nM	459.5 Da LogP -2.22 TPSA 217.8	1 viol.	✓ Clean	`CC(C)C[C@@H](C(=O)NS(=O)(=O)OC[C@@H]1[C@H]([C@H…`
CHEMBL4204314 ChEMBL	P07813	9.18 ~0.7 nM	458.5 Da LogP -1.62 TPSA 204.9	1 viol.	✓ Clean	`CC(C)C[C@H](N)C(=O)NS(=O)(=O)OC[C@H]1O[C@@H](n2…`
CHEMBL4160841 ChEMBL	P07813	8.89 ~1.3 nM	270.4 Da LogP 0.86 TPSA 89.3	✓ Ro5	✓ Clean	`CC(C)C[C@H](N)C(=O)NS(=O)(=O)c1ccccc1`
OW2 ChEMBL	P07813	8.61 ~2.5 nM	611.7 Da LogP -0.45 TPSA 220.0	3 viol.	✓ Clean	`CC(C)C[C@@H](C(=O)NS(=O)(=O)OC[C@@H]1[C@H]([C@H…`
OW5 ChEMBL	P07813	8.26 ~5.5 nM	595.8 Da LogP 1.95 TPSA 178.9	2 viol.	✓ Clean	`CCCCCc1ccc(cc1)c2cn(nn2)CCC[C@@H]3CO[C@@H]([C@H…`
HQ5 ChEMBL	P07813	8.01 ~9.8 nM	435.5 Da LogP -2.80 TPSA 209.1	1 viol.	✓ Clean	`CC(C)C[C@@H](C(=O)NS(=O)(=O)OC[C@@H]1[C@H]([C@H…`
CHEMBL4163450 ChEMBL	P07813	8.00 ~10.0 nM	377.5 Da LogP 1.21 TPSA 141.1	✓ Ro5	✓ Clean	`Cc1cc(-c2cccc(S(=O)(=O)NC(=O)[C@@H](N)CC(C)C)c2…`
CHEMBL4171058 ChEMBL	P07813	7.99 ~10.2 nM	346.5 Da LogP 2.53 TPSA 89.3	✓ Ro5	✓ Clean	`CC(C)C[C@H](N)C(=O)NS(=O)(=O)c1cccc(-c2ccccc2)c1`
CHEMBL4163140 ChEMBL	P07813	7.96 ~11.0 nM	347.4 Da LogP 1.93 TPSA 102.1	✓ Ro5	✓ Clean	`CC(C)C[C@H](N)C(=O)NS(=O)(=O)c1cccc(-c2ccncc2)c1`
CHEMBL4172643 ChEMBL	P07813	7.89 ~12.9 nM	362.5 Da LogP 1.51 TPSA 128.2	✓ Ro5	✓ Clean	`CC(C)C[C@H](N)C(=O)NS(=O)(=O)c1cccc(-c2ccnc(N)c…`
CHEMBL4159778 ChEMBL	P07813	7.86 ~13.8 nM	362.5 Da LogP 1.51 TPSA 128.2	✓ Ro5	✓ Clean	`CC(C)C[C@H](N)C(=O)NS(=O)(=O)c1cccc(-c2cccc(N)n…`
CHEMBL4161986 ChEMBL	P07813	7.84 ~14.5 nM	363.4 Da LogP 0.90 TPSA 141.1	✓ Ro5	✓ Clean	`CC(C)C[C@H](N)C(=O)NS(=O)(=O)c1cccc(-c2ccnc(N)n…`
OVB ChEMBL	P07813	7.75 ~17.8 nM	609.6 Da LogP 1.11 TPSA 188.1	2 viol.	✓ Clean	`CC(C)C[C@@H](C(=O)NS(=O)(=O)OC[C@@H]1[C@H]([C@H…`
CHEMBL4467328 ChEMBL	P07813	7.68 ~20.9 nM	436.4 Da LogP -3.09 TPSA 203.0	1 viol.	✓ Clean	`CC(C)C[C@H](N)C(=O)NS(=O)(=O)OC[C@H]1O[C@@H](n2…`
CHEMBL4167692 ChEMBL	P07813	7.66 ~21.9 nM	362.5 Da LogP 1.63 TPSA 115.0	✓ Ro5	✓ Clean	`Cc1cc(-c2cccc(S(=O)(=O)NC(=O)[C@@H](N)CC(C)C)c2…`
CHEMBL4451258 ChEMBL	P07813	7.53 ~29.5 nM	450.5 Da LogP -3.08 TPSA 192.2	1 viol.	✓ Clean	`CC(C)C[C@H](N)C(=O)NS(=O)(=O)OC[C@H]1O[C@@H](n2…`
OVK ChEMBL	P07813	7.51 ~30.9 nM	498.6 Da LogP -1.03 TPSA 191.8	1 viol.	✓ Clean	`CC(C)C[C@@H](C(=O)NS(=O)(=O)OC[C@@H]1[C@H]([C@H…`
CHEMBL4852287 ChEMBL	P07813	7.50 ~31.6 nM	582.7 Da LogP -0.52 TPSA 208.0	2 viol.	✓ Clean	`CC(C)C[C@H](N)C(=O)NS(=O)(=O)OC[C@H]1OC[C@@H](C…`
OVQ ChEMBL	P07813	7.50 ~31.6 nM	526.6 Da LogP -0.39 TPSA 191.8	2 viol.	✓ Clean	`CC(C)C[C@@H](C(=O)NS(=O)(=O)OC[C@@H]1[C@H]([C@H…`
OVW ChEMBL	P07813	7.28 ~52.5 nM	561.7 Da LogP 1.45 TPSA 178.9	2 viol.	✓ Clean	`CCCCCCCCc1cn(nn1)CCC[C@@H]2CO[C@@H]([C@H]([C@H]…`
CHEMBL4174152 ChEMBL	P07813	7.25 ~56.2 nM	439.5 Da LogP 2.57 TPSA 141.1	✓ Ro5	✓ Clean	`CC(C)C[C@H](N)C(=O)NS(=O)(=O)c1cccc(-c2cc(-c3cc…`
CHEMBL4171458 ChEMBL	P07813	7.19 ~64.6 nM	320.4 Da LogP 2.02 TPSA 89.3	✓ Ro5	✓ Clean	`CC(C)C[C@H](N)C(=O)NS(=O)(=O)c1ccc2ccccc2c1`
OVT ChEMBL	P07813	6.96 ~109.6 nM	553.7 Da LogP 0.33 TPSA 178.9	2 viol.	✓ Clean	`CC(C)C[C@@H](C(=O)NS(=O)(=O)OC[C@@H]1[C@H]([C@H…`
OVH ChEMBL	P07813	6.74 ~182.0 nM	525.6 Da LogP 0.21 TPSA 178.9	2 viol.	✓ Clean	`CC(C)C[C@@H](C(=O)NS(=O)(=O)OC[C@@H]1[C@H]([C@H…`
OVN ChEMBL	P07813	6.41 ~389.0 nM	521.6 Da LogP -1.14 TPSA 199.1	2 viol.	✓ Clean	`CC(C)C[C@@H](C(=O)NS(=O)(=O)OC[C@@H]1[C@H]([C@H…`
CHEMBL1163069 ChEMBL	P07813	—	459.5 Da LogP -2.22 TPSA 217.8	1 viol.	✓ Clean	`CC[C@H](C)[C@H](N)C(=O)NS(=O)(=O)OC[C@H]1O[C@@H…`
CHEMBL3265242 ChEMBL	P07813	—	435.5 Da LogP -2.80 TPSA 209.1	1 viol.	✓ Clean	`CC[C@H](C)[C@H](N)C(=O)NS(=O)(=O)OC[C@H]1O[C@@H…`
CHEMBL3265243 ChEMBL	P07813	—	436.4 Da LogP -3.09 TPSA 203.0	1 viol.	✓ Clean	`CC[C@H](C)[C@H](N)C(=O)NS(=O)(=O)OC[C@H]1O[C@@H…`
YSA ChEMBL	P07813	—	509.5 Da LogP -2.32 TPSA 238.0	3 viol.	✓ Clean	`c1cc(ccc1C[C@@H](C(=O)NS(=O)(=O)OC[C@@H]2[C@H](…`
YSC ChEMBL	P07813	—	485.5 Da LogP -2.90 TPSA 229.3	2 viol.	✓ Clean	`c1cc(ccc1C[C@@H](C(=O)NS(=O)(=O)OC[C@@H]2[C@H](…`
YSU ChEMBL	P07813	—	486.5 Da LogP -3.19 TPSA 223.3	2 viol.	✓ Clean	`c1cc(ccc1C[C@@H](C(=O)NS(=O)(=O)OC[C@@H]2[C@H](…`

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
ZINC1083817667 ZINC	1.000	459.5 Da LogP -2.22 TPSA 217.8	1 viol.	✓ Clean	`CC(C)C[C@@H](N)C(=O)NS(=O)(=O)OC[C@H]1O[C@@H](n…`
ZINC12405780 ZINC	1.000	346.3 Da LogP -2.75 TPSA 188.7	1 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](COS(N)(=O)=O)[C@@H]…`
ZINC12502832 ZINC	1.000	346.3 Da LogP -2.75 TPSA 188.7	1 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](COS(N)(=O)=O)[C@@H]…`
ZINC79460727 ZINC	1.000	346.3 Da LogP -2.75 TPSA 188.7	1 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](COS(N)(=O)=O)[C@H](…`
ZINC79460732 ZINC	1.000	346.3 Da LogP -2.75 TPSA 188.7	1 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](COS(N)(=O)=O)[C@H](…`
ZINC936069043 ZINC	1.000	459.5 Da LogP -2.22 TPSA 217.8	1 viol.	✓ Clean	`CC[C@@H](C)[C@@H](N)C(=O)NS(=O)(=O)OC[C@@H]1O[C…`
ZINC936069053 ZINC	1.000	459.5 Da LogP -2.22 TPSA 217.8	1 viol.	✓ Clean	`CC(C)C[C@@H](N)C(=O)NS(=O)(=O)OC[C@@H]1O[C@H](n…`
ZINC168710640 ZINC	0.779	474.5 Da LogP -4.00 TPSA 260.9	2 viol.	✓ Clean	`NC(=O)CC[C@H](N)C(=O)NS(=O)(=O)OC[C@H]1O[C@@H](…`
ZINC168710738 ZINC	0.779	474.5 Da LogP -4.00 TPSA 260.9	2 viol.	✓ Clean	`NC(=O)CC[C@H](N)C(=O)NS(=O)(=O)OC[C@H]1O[C@@H](…`
ZINC14967098 ZINC	0.737	403.4 Da LogP -3.64 TPSA 217.8	1 viol.	✓ Clean	`NCC(=O)NS(=O)(=O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc…`
ZINC1574270 ZINC	0.737	421.4 Da LogP -0.26 TPSA 162.7	1 viol.	✓ Clean	`Cc1ccc(S(=O)(=O)OC[C@@H]2O[C@H](n3cnc4c(N)ncnc4…`
ZINC218033334 ZINC	0.737	403.4 Da LogP -3.64 TPSA 217.8	1 viol.	✓ Clean	`NCC(=O)NS(=O)(=O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc…`
ZINC218033425 ZINC	0.737	403.4 Da LogP -3.64 TPSA 217.8	1 viol.	✓ Clean	`NCC(=O)NS(=O)(=O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc…`
ZINC218033503 ZINC	0.737	403.4 Da LogP -3.64 TPSA 217.8	1 viol.	✓ Clean	`NCC(=O)NS(=O)(=O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc…`
ZINC3861767 ZINC	0.737	421.4 Da LogP -0.26 TPSA 162.7	1 viol.	✓ Clean	`Cc1ccc(S(=O)(=O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc4…`
ZINC13488353 ZINC	0.735	459.5 Da LogP -1.38 TPSA 221.3	1 viol.	✓ Clean	`CC[C@H](C)[C@H](N)/C(O)=N/S(=O)(=O)OC[C@H]1O[C@…`
ZINC13547650 ZINC	0.731	309.3 Da LogP -1.41 TPSA 145.6	✓ Ro5	✓ Clean	`CC(=O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)…`
ZINC4823971 ZINC	0.731	309.3 Da LogP -1.41 TPSA 145.6	✓ Ro5	✓ Clean	`CC(=O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@@H](O…`
ZINC4823975 ZINC	0.731	309.3 Da LogP -1.41 TPSA 145.6	✓ Ro5	✓ Clean	`CC(=O)OC[C@@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@@H](…`
ZINC4823980 ZINC	0.731	309.3 Da LogP -1.41 TPSA 145.6	✓ Ro5	✓ Clean	`CC(=O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@@H](O…`
ZINC4823984 ZINC	0.731	309.3 Da LogP -1.41 TPSA 145.6	✓ Ro5	✓ Clean	`CC(=O)OC[C@@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@@H](…`
ZINC5011204 ZINC	0.731	295.3 Da LogP -1.80 TPSA 145.6	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@@H](COC=O)[C@@H](O)[C@H…`
ZINC5011205 ZINC	0.731	295.3 Da LogP -1.80 TPSA 145.6	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](COC=O)[C@@H](O)[C@…`
ZINC5011206 ZINC	0.731	295.3 Da LogP -1.80 TPSA 145.6	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@@H](COC=O)[C@@H](O)[C@@…`
ZINC5011208 ZINC	0.731	295.3 Da LogP -1.80 TPSA 145.6	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](COC=O)[C@@H](O)[C@…`
ZINC33821383 ZINC	0.725	459.5 Da LogP -1.38 TPSA 221.3	1 viol.	✓ Clean	`CC(C)C[C@H](N)/C(O)=N/S(=O)(=O)OC[C@H]1O[C@@H](…`
ZINC24951137 ZINC	0.724	417.4 Da LogP -2.41 TPSA 221.3	1 viol.	✓ Clean	`C[C@H](N)/C(O)=N/S(=O)(=O)OC[C@H]1O[C@@H](n2cnc…`
ZINC31413936 ZINC	0.722	380.8 Da LogP -2.10 TPSA 188.7	1 viol.	✓ Clean	`Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](COS(N)(=O)=O)[C…`
ZINC105372833 ZINC	0.717	345.3 Da LogP -1.93 TPSA 197.6	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(N)(N)=O)[C@H](O…`
ZINC105372837 ZINC	0.717	345.3 Da LogP -1.93 TPSA 197.6	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(N)(N)=O)[C@H](O…`
ZINC13518964 ZINC	0.717	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	0.717	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	0.717	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](COP(=O)(O)O)[C@@H]…`
ZINC17107643 ZINC	0.717	345.3 Da LogP -1.93 TPSA 197.6	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(N)(N)=O)[C@@H](…`
ZINC1842158 ZINC	0.717	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@@H](COP(=O)(O)O)[C@H](O…`
ZINC204538551 ZINC	0.717	345.3 Da LogP -1.93 TPSA 197.6	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(N)(N)=O)[C@@H](…`
ZINC2046931 ZINC	0.717	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	0.717	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	0.717	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	0.717	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	0.717	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	0.717	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	0.717	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	0.717	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	0.717	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@H](O…`
ZINC28567519 ZINC	0.717	466.4 Da LogP -1.00 TPSA 215.5	1 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)/N=C(\O)…`
ZINC5615251 ZINC	0.709	375.3 Da LogP -0.55 TPSA 164.1	1 viol.	✓ Clean	`COP(=O)(OC)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@…`
ZINC5615253 ZINC	0.709	375.3 Da LogP -0.55 TPSA 164.1	1 viol.	✓ Clean	`COP(=O)(OC)OC[C@@H]1O[C@@H](n2cnc3c(N)ncnc32)[C…`
ZINC5615258 ZINC	0.709	375.3 Da LogP -0.55 TPSA 164.1	1 viol.	✓ Clean	`COP(=O)(OC)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@…`
ZINC5615263 ZINC	0.709	375.3 Da LogP -0.55 TPSA 164.1	1 viol.	✓ Clean	`COP(=O)(OC)OC[C@@H]1O[C@@H](n2cnc3c(N)ncnc32)[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.