Protein target profile

HT085_RS00030

leucine--tRNA ligase

Genome: NZ_AP023069.1 Gene: NGK_0009 TUM19854C_00060 E8M63_03515 leuS 3D evidence: Experimental + AlphaFold DB model UniProt B4RNT1 UniProt A0AAX2TSV3

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Length 876

Direct ligand evidence 0 92 total records

Functional annotation 1 EC 5 GO

Target summary

Target candidate with partial support; inspect missing evidence before prioritizing.

Automated synthesis of the evidence currently loaded. Review the underlying records before prioritizing 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
Gut microbiome off-target: Hit

Essentiality

Essential (DEG): Y

Localization

Localization: Cytoplasmic

Binding-site evidence

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 Medium

Structure –

Pocket –

Sequence

Primary amino-acid sequence viewer.

MQEHYQPAAIEPAAQKKWDDARISNVSEDASKPKYYCLSMFPYPSGKLHMGHVRNYTIGDVLSRFKLLNGFNVMQPMGWDAFGMPAENAAMKNNVAPAAWTYDNIEYMKTQLKSLGFAVDWEREVATCKPEYYRWEQWLFTKLFEKGIVYRKNGTVNWDPVDQTVLANEQVIDGRGWRSGALIEKREIPMYYFKITDYAEELLNDLDKLEHWPEQVKTMQRNWIGKSRGMTVRFAVSDDSKQGLEGDYAKFLQVYTTRPDTLMGATYVAVAAEHPLATAAAADKPELQAFIAECKAGSVAEADMATMEKKGVPTGRYVVNPLNGDKLEVWIANYVLWGYGDGAVMAVPAHDERDFEFAAKYNLPKKQVIAVGDNAFDANRWQEWYGDKENGVLVNSGDLDGLDFQTAFDAVAAKLQSQGAGEPKTQYRLRDWGISRQRYWGCPIPIVHCEKCGDVPVPADQLPVVLPENVVPDGMGSPLAKMPEFYETSCPCCGGAAKRETDTMDTFMESSWYFFRYMSPKFSDGMVSAESAKYWGAVDQYIGGIEHAILHLLYARFFTKLMRDEGLVNVDEPFERLLTQGMVVCETYYRENDKGGKDWINPADVELTFDDKGRPVSAVLKADGLPVVISGTEKMSKSKNNGVDPQELINAYGADTARLFMMFAAPPEQSLEWSDSGVEGAHRFLRRLWRTVYEYLKQGGAVKAFAGNQDGLSKELKDLRHKLHSTTAKVSDDYGRRQQFNTAIAAVMELLNQYDKTDTGSEQGRAVAQEVLEAAVRLLWPIVPHICETLWSELNGAKLWEAGWPTVDEAALVKSEIEVMVQVNGKLRGKITVAADASKADLEAAALANEGAVKFMEGKPAKKIIVVPGRLVNIVV

Functional annotations

Enzyme classification and Gene Ontology terms linked to this protein.

1 EC 5 GO

Enzyme Commission (EC)

6.1.1.4

Gene Ontology (GO)

GO:0004823 Catalysis of the reaction: leucine + ATP + tRNA(Leu) = AMP + diphosphate + 2 H+ + Leu-tRNA(Leu).
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:0005524 Binding to ATP, adenosine 5'-triphosphate, a universally important coenzyme and enzyme regulator.
GO:0002161 The hydrolysis of an incorrectly aminoacylated tRNA.
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.

54 records

Show feature table

Start	End	DB	Term	Name
583	639	FunFam	G3DSA:2.20.28.290:FF:000001	Leucine--tRNA ligase
718	838	Pfam	PF08264	Anticodon-binding domain of tRNA ligase
718	838	InterPro	IPR013155	Methionyl/Valyl/Leucyl/Isoleucyl-tRNA synthetase, anticodon-binding
632	673	Pfam	PF00133	tRNA synthetases class I (I, L, M and V)
632	673	InterPro	IPR002300	Aminoacyl-tRNA synthetase, class Ia
430	586	Pfam	PF00133	tRNA synthetases class I (I, L, M and V)
430	586	InterPro	IPR002300	Aminoacyl-tRNA synthetase, class Ia
673	794	CDD	cd07958	Anticodon_Ia_Leu_BEm
815	876	FunFam	G3DSA:3.10.20.590:FF:000001	Leucine--tRNA ligase
241	422	Gene3D	G3DSA:3.90.740.10	-
241	422	InterPro	IPR009008	Valyl/Leucyl/Isoleucyl-tRNA synthetase, editing domain
677	876	SUPERFAMILY	SSF47323	Anticodon-binding domain of a subclass of class I aminoacyl-tRNA synthetases
677	876	InterPro	IPR009080	Aminoacyl-tRNA synthetase, class Ia, anticodon-binding
585	639	Gene3D	G3DSA:2.20.28.290	-
226	427	SUPERFAMILY	SSF50677	ValRS/IleRS/LeuRS editing domain
226	427	InterPro	IPR009008	Valyl/Leucyl/Isoleucyl-tRNA synthetase, editing domain
42	53	ProSitePatterns	PS00178	Aminoacyl-transfer RNA synthetases class-I signature.
42	53	InterPro	IPR001412	Aminoacyl-tRNA synthetase, class I, conserved site
244	421	FunFam	G3DSA:3.90.740.10:FF:000012	Leucine--tRNA ligase
538	560	PRINTS	PR00985	Leucyl-tRNA synthetase signature
538	560	InterPro	IPR002302	Leucine-tRNA ligase
215	234	PRINTS	PR00985	Leucyl-tRNA synthetase signature
215	234	InterPro	IPR002302	Leucine-tRNA ligase
499	517	PRINTS	PR00985	Leucyl-tRNA synthetase signature
499	517	InterPro	IPR002302	Leucine-tRNA ligase
153	169	PRINTS	PR00985	Leucyl-tRNA synthetase signature
153	169	InterPro	IPR002302	Leucine-tRNA ligase
185	198	PRINTS	PR00985	Leucyl-tRNA synthetase signature
185	198	InterPro	IPR002302	Leucine-tRNA ligase
127	144	PRINTS	PR00985	Leucyl-tRNA synthetase signature
127	144	InterPro	IPR002302	Leucine-tRNA ligase
571	581	PRINTS	PR00985	Leucyl-tRNA synthetase signature
571	581	InterPro	IPR002302	Leucine-tRNA ligase
3	875	PANTHER	PTHR43740	LEUCYL-TRNA SYNTHETASE
3	875	InterPro	IPR002302	Leucine-tRNA ligase
221	415	Pfam	PF13603	Leucyl-tRNA synthetase, Domain 2
221	415	InterPro	IPR025709	Leucyl-tRNA synthetase, editing domain
34	228	CDD	cd00812	LeuRS_core
39	171	Pfam	PF09334	tRNA synthetases class I (M)
39	171	InterPro	IPR015413	Methionyl/Leucyl tRNA synthetase
4	876	Hamap	MF_00049_B	Leucine--tRNA ligase [leuS].
4	876	InterPro	IPR002302	Leucine-tRNA ligase
640	814	Gene3D	G3DSA:1.10.730.10	-
32	240	Gene3D	G3DSA:3.40.50.620	HUPs
32	240	InterPro	IPR014729	Rossmann-like alpha/beta/alpha sandwich fold
5	876	NCBIfam	TIGR00396	bacterial-type leucine--tRNA ligase
5	876	InterPro	IPR002302	Leucine-tRNA ligase
640	814	FunFam	G3DSA:1.10.730.10:FF:000003	Leucine--tRNA ligase
815	876	Gene3D	G3DSA:3.10.20.590	-
4	683	SUPERFAMILY	SSF52374	Nucleotidylyl transferase
32	254	FunFam	G3DSA:3.40.50.620:FF:000003	Leucine--tRNA ligase
370	585	FunFam	G3DSA:3.40.50.620:FF:000124	Leucine--tRNA ligase
423	584	Gene3D	G3DSA:3.40.50.620	HUPs
423	584	InterPro	IPR014729	Rossmann-like alpha/beta/alpha sandwich fold

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 #19

0.537

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Surrounding area

Site 2 FPocket #1

0.378

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Surrounding area

Site 3 FPocket #4

0.267

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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

0.966

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Surrounding area

Site 2 P2Rank #2

0.28

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Surrounding area

Site 3 P2Rank #3

0.252

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Surrounding area

Site 4 P2Rank #4

0.209

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Surrounding area

Site 5 P2Rank #5

0.126

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Surrounding area

All structural evidence 17 experimental · 1 predicted

Structural evidence

17 + 1

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
PDB 7NU0	X-ray	1.89 Å	A	100.0% 1-876	PDBe RCSB PDBj File	Viewing
PDB 7NTZ	X-ray	2.10 Å	A	100.0% 1-876	PDBe RCSB PDBj File	Loaded
PDB 7NU2	X-ray	2.10 Å	A	100.0% 1-876	PDBe RCSB PDBj File	Loaded
PDB 7YP8	X-ray	2.10 Å	A	100.0% 1-876	PDBe RCSB PDBj File	Loaded
PDB 6Q8A	X-ray	2.11 Å	A	100.0% 1-876	PDBe RCSB PDBj File	Loaded
PDB 7NU8	X-ray	2.11 Å	A	100.0% 1-876	PDBe RCSB PDBj File	Loaded
PDB 7NU9	X-ray	2.17 Å	A	100.0% 1-876	PDBe RCSB PDBj File	Loaded
PDB 7NU4	X-ray	2.18 Å	A	100.0% 1-876	PDBe RCSB PDBj File	Loaded
PDB 7NU6	X-ray	2.20 Å	A	100.0% 1-876	PDBe RCSB PDBj File	Loaded
PDB 7NU3	X-ray	2.27 Å	A	100.0% 1-876	PDBe RCSB PDBj File	Loaded
PDB 7NU7	X-ray	2.31 Å	A	100.0% 1-876	PDBe RCSB PDBj File	Loaded
PDB 7NTY	X-ray	2.39 Å	A	100.0% 1-876	PDBe RCSB PDBj File	Loaded
PDB 7NU1	X-ray	2.51 Å	A	100.0% 1-876	PDBe RCSB PDBj File	Loaded
PDB 7NU5	X-ray	2.58 Å	A	100.0% 1-876	PDBe RCSB PDBj File	Loaded
PDB 7NUC	X-ray	2.77 Å	A	100.0% 1-876	PDBe RCSB PDBj File	Loaded
PDB 7NUB	X-ray	3.02 Å	A	100.0% 1-876	PDBe RCSB PDBj File	Loaded
PDB 7NUA	X-ray	3.09 Å	A	100.0% 1-876	PDBe RCSB PDBj File	Loaded
AlphaFold DB HT085_RS00030	AlphaFold DB	—	—	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 21 1 loaded crystals

Measured bioactivity 21 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

HQ5 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…`
HQ5 RCSB PDB	6Q8A 2.11 Å Open crystal	B4RNT1	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…`
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	1OBH	Q72GM3	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…`
OVB RCSB PDB	6YKU	Q5FAJ3	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…`
OVH RCSB PDB	6YKL	Q5FAJ3	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…`
OVK RCSB PDB	6YKK	Q5FAJ3	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…`
OVN RCSB PDB	6YKT	Q5FAJ3	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…`
OVQ RCSB PDB	6YKV	Q5FAJ3	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…`
OVT RCSB PDB	6YKS	Q5FAJ3	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…`
OVW RCSB PDB	6YKQ	Q5FAJ3	561.7 Da LogP 1.45 TPSA 178.9	2 viol.	✓ Clean	`CCCCCCCCc1cn(nn1)CCC[C@@H]2CO[C@@H]([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…`
OW2 RCSB PDB	6YKX	Q5FAJ3	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 RCSB PDB	6YKO	Q5FAJ3	595.8 Da LogP 1.95 TPSA 178.9	2 viol.	✓ Clean	`CCCCCc1ccc(cc1)c2cn(nn2)CCC[C@@H]3CO[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`
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…`
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…`
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…`
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…`
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…`
CHEMBL4171058 ChEMBL	Q2FXH2	6.19 ~645.7 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`
CHEMBL4172643 ChEMBL	Q2FXH2	6.19 ~645.7 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…`
CHEMBL4163140 ChEMBL	Q2FXH2	6.04 ~912.0 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`
CHEMBL4171458 ChEMBL	Q2FXH2	6.00 ~1.0 µM	320.4 Da LogP 2.02 TPSA 89.3	✓ Ro5	✓ Clean	`CC(C)C[C@H](N)C(=O)NS(=O)(=O)c1ccc2ccccc2c1`
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
ZINC101227935 ZINC	1.000	266.3 Da LogP -2.01 TPSA 145.3	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@H](O)[C@@H]1N`
ZINC1868288 ZINC	1.000	266.3 Da LogP -2.01 TPSA 145.3	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1N`
ZINC39294072 ZINC	1.000	266.3 Da LogP -2.01 TPSA 145.3	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@H](O)[C@H]1N`
ZINC53204366 ZINC	1.000	266.3 Da LogP -2.01 TPSA 145.3	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1N`
ZINC57675642 ZINC	1.000	266.3 Da LogP -2.01 TPSA 145.3	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1N`
ZINC57675644 ZINC	1.000	266.3 Da LogP -2.01 TPSA 145.3	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO)[C@@H](O)[C@H]1N`
ZINC57675648 ZINC	1.000	266.3 Da LogP -2.01 TPSA 145.3	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO)[C@@H](O)[C@@H]1N`
ZINC57675649 ZINC	1.000	266.3 Da LogP -2.01 TPSA 145.3	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H]…`
ZINC71250611 ZINC	1.000	266.3 Da LogP -2.01 TPSA 145.3	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO)[C@H](O)[C@@H]1N`
ZINC13470207 ZINC	0.841	266.3 Da LogP -2.01 TPSA 145.3	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](N)[C@H]1O`
ZINC14418140 ZINC	0.841	266.3 Da LogP -2.01 TPSA 145.3	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@H](N)[C@H]1O`
ZINC79682926 ZINC	0.841	266.3 Da LogP -2.01 TPSA 145.3	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@H](N)[C@@H]1O`
ZINC2047403 ZINC	0.837	267.2 Da LogP -1.98 TPSA 139.5	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O`
ZINC2047673 ZINC	0.837	267.2 Da LogP -1.98 TPSA 139.5	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO)[C@H](O)[C@@H]1O`
ZINC2169830 ZINC	0.837	267.2 Da LogP -1.98 TPSA 139.5	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O`
ZINC3201876 ZINC	0.837	267.2 Da LogP -1.98 TPSA 139.5	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@H](CO)[C@@H](O)[C@@H]1O`
ZINC3201878 ZINC	0.837	267.2 Da LogP -1.98 TPSA 139.5	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H]…`
ZINC3830178 ZINC	0.837	267.2 Da LogP -1.98 TPSA 139.5	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1O`
ZINC3830179 ZINC	0.837	267.2 Da LogP -1.98 TPSA 139.5	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO)[C@@H](O)[C@H]1O`
ZINC3978047 ZINC	0.837	267.2 Da LogP -1.98 TPSA 139.5	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO)[C@H](O)[C@H]1O`
ZINC3978048 ZINC	0.837	267.2 Da LogP -1.98 TPSA 139.5	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@H](CO)[C@H](O)[C@H]1O`
ZINC3978049 ZINC	0.837	267.2 Da LogP -1.98 TPSA 139.5	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@H](O)[C@H]1O`
ZINC4048240 ZINC	0.837	267.2 Da LogP -1.98 TPSA 139.5	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@H](CO)[C@@H](O)[C@H]1O`
ZINC8580514 ZINC	0.837	267.2 Da LogP -1.98 TPSA 139.5	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@H](O)[C@@H]1O`
ZINC895113 ZINC	0.837	267.2 Da LogP -1.98 TPSA 139.5	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO)[C@H](O)[C@@H]1O`
ZINC896706 ZINC	0.837	267.2 Da LogP -1.98 TPSA 139.5	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO)[C@H](O)[C@H]1O`
ZINC970363 ZINC	0.837	267.2 Da LogP -1.98 TPSA 139.5	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O`
ZINC4188096 ZINC	0.818	297.3 Da LogP -2.62 TPSA 159.8	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](…`
ZINC4188103 ZINC	0.818	297.3 Da LogP -2.62 TPSA 159.8	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H]…`
ZINC4188112 ZINC	0.818	297.3 Da LogP -2.62 TPSA 159.8	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](…`
ZINC4188116 ZINC	0.818	297.3 Da LogP -2.62 TPSA 159.8	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H]…`
ZINC4809089 ZINC	0.778	283.3 Da LogP -1.04 TPSA 119.3	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO)[C@@H](S)[C@H]1O`
ZINC4809090 ZINC	0.778	283.3 Da LogP -1.04 TPSA 119.3	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO)[C@@H](S)[C@H]1O`
ZINC4809091 ZINC	0.778	283.3 Da LogP -1.04 TPSA 119.3	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO)[C@@H](S)[C@@H]1O`
ZINC4809092 ZINC	0.778	283.3 Da LogP -1.04 TPSA 119.3	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO)[C@@H](S)[C@@H]…`
ZINC105358492 ZINC	0.766	269.2 Da LogP -1.00 TPSA 119.3	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@H](O)[C@@H]1F`
ZINC22805 ZINC	0.766	269.2 Da LogP -1.00 TPSA 119.3	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1F`
ZINC2383767290 ZINC	0.766	269.2 Da LogP -1.00 TPSA 119.3	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO)[C@H](O)[C@@H]1F`
ZINC3827883 ZINC	0.766	269.2 Da LogP -1.00 TPSA 119.3	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO)[C@H](O)[C@H]1F`
ZINC5163038 ZINC	0.766	269.2 Da LogP -1.00 TPSA 119.3	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1F`
ZINC5372462 ZINC	0.766	269.2 Da LogP -1.00 TPSA 119.3	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H]…`
ZINC66155300 ZINC	0.766	269.2 Da LogP -1.00 TPSA 119.3	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@H](O)[C@H]1F`
ZINC83323919 ZINC	0.766	269.2 Da LogP -1.00 TPSA 119.3	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO)[C@H](O)[C@@H]1F`
ZINC111921274 ZINC	0.745	269.2 Da LogP -1.00 TPSA 119.3	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@H](CO)[C@H](F)[C@H]1O`
ZINC28636409 ZINC	0.745	269.2 Da LogP -1.00 TPSA 119.3	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@H](F)[C@@H]1O`
ZINC34115043 ZINC	0.745	269.2 Da LogP -1.00 TPSA 119.3	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@H](CO)[C@H](F)[C@@H]1O`
ZINC36460997 ZINC	0.745	269.2 Da LogP -1.00 TPSA 119.3	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@H](F)[C@H]1O`
ZINC5163035 ZINC	0.745	269.2 Da LogP -1.00 TPSA 119.3	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](F)[C@H]1O`
ZINC5337352 ZINC	0.745	269.2 Da LogP -1.00 TPSA 119.3	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO)[C@@H](F)[C@@H]1O`
ZINC5337353 ZINC	0.745	269.2 Da LogP -1.00 TPSA 119.3	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO)[C@@H](F)[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.

HT085_RS00030

Target candidate with partial support; inspect missing evidence before prioritizing.

Main supporting evidence

Risks to review

Evidence gaps

Prioritization evidence

Off-target risk

Essentiality

Localization

Binding-site evidence

Sequence

Functional annotations

Enzyme Commission (EC)

Gene Ontology (GO)

Sequence domains and features

3D structure

Binding pockets · FPocket

Binding pockets · P2Rank

Structural evidence

Ligand evidence