Protein target profile

KP13_31833

Isoleucyl-tRNA synthetase

Genome: KpKP13 Gene: AHE46413.1 ileS 3D evidence: AlphaFold DB model + ColabFold model UniProt A0A0H3GRH0

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Length 938

Pocket druggability 0.944

Direct ligand evidence 0 87 total records

Functional annotation 1 EC 10 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 0.94, P2Rank 0.95). 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 0.94. This is a computational pocket signal, not binding validation. Second pocket predictor agrees P2Rank predicted binding-site probability 0.95. 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 (%): 36.66 Lower values reduce human off-target concern.
Human E-value: 0.0
Gut microbiome similarity: 4.4% of screened genomes Lower prevalence suggests narrower overlap with the screened gut microbiome.

Essentiality

Essential (DEG): Y
DEG identity (%): 92.111 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: 93.83 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 0.944

Structure A0A0H3GRH0

Pocket Pocket 36

P2Rank 0.953

Structure A0A0H3GRH0

Pocket Pocket 1

ColabFold model

FPocket 0.809 · Pocket 12

P2Rank 0.912 · Pocket 1

Core conservation Conserved core gene

Roary core

CoreCruncher core

Gut microbiome 207 / 4744 genomes with a hit

Prevalence 4.4%

Cross-references

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

Sequence

UniProt A0A0H3GRH0

Chemistry

ChEMBL CHEMBL4553017 ChEMBL CHEMBL1163069 ChEMBL MRC ChEMBL CHEMBL605376 ChEMBL CHEMBL3265242 ChEMBL CHEMBL605592 ChEMBL CHEMBL125820 ChEMBL CHEMBL125075 ChEMBL CHEMBL3265243 ChEMBL CHEMBL4636583 ChEMBL CHEMBL332104 ChEMBL CHEMBL264002 ChEMBL CHEMBL333001 ChEMBL CHEMBL341331 ChEMBL CHEMBL4648043 ChEMBL CHEMBL123796 ChEMBL CHEMBL126515 ChEMBL CHEMBL340359 ChEMBL CHEMBL4215986 ChEMBL CHEMBL125221 ChEMBL CHEMBL538163 ChEMBL CHEMBL3265239 ChEMBL CHEMBL3265240 ChEMBL CHEMBL3265241 ChEMBL CHEMBL3265244 ChEMBL CHEMBL3989715 ChEMBL CHEMBL4467328 ChEMBL CHEMBL4643187 ChEMBL CHEMBL4647216 ChEMBL HQ5 ChEMBL LSS ChEMBL YSA ChEMBL YSC ChEMBL YSU

Sequence

Primary amino-acid sequence viewer.

MSDYKSTLNLPETGFPMRGDLAKREPGMLARWTDDDLYGIIRAAKKGKKTFILHDGPPYANGSIHIGHSVNKILKDIIVKSKGLTGYDSPYVPGWDCHGLPIELKVEQEYGKPGEKFTAAEFRAKCREYAAEQIDGQRKDFIRLGVLGDWSHPYLTMDFKTEANIIRALGKIIGNGHLHKGAKPVHWCVDCRSALAEAEVEYYDKTSPSIDVAFHAVDKAAVLAKFGVADVNGPVSLVIWTTTPWTLPANRAISLSPEFDYALVQVDGQALILAKDLVESVMKRVGATDYTILAAVQGSELELMRFKHPFLDFDVPAILGDHVTLDAGTGAVHTAGGHGPDDYTISQKYGLEIANPVGPDGAYLPGTWPSLDGINVFKANDIIVEMLRERGALLHVEKLQHSYPCCWRHKSPIIFRATPQWFVSMDQKGLRAQSLKEIKGVQWIPDWGQARIESMVANRPDWCISRQRTWGVPMSLFVHKETHELHPRTLELMEEVAKRVEVDGIQAWWDLDSRDILGDDADSYEKVPDTLDVWFDSGSTHSSVVDVRPEFAGHAADMYLEGSDQHRGWFMSSLMISTAMKGKAPYRQVLTHGFTVDGQGRKMSKSIGNTVSPQDVMNKLGADILRLWVASTDYTGEMAVSDEILKRAADSYRRIRNTARFLLANLNGFDPAKDMVKPEEMVVLDRWAVGCAQAAQEDILKAYESYDFHEVVQRLMRFCSIEMGSFYLDIIKDRQYTAKADSVARRSCQTALFHIVEALVRWMAPIMSFTADEIWGYLPGEREKYVFTGEWYEGLFGLADDEAMNDDFWDELLKVRGEVNKVIEQARADKKVGGSLEAAVTLYADADLAAKLNALGDELRFVLLTSGANVADYASASADAQQSELLKGLKVALSKAEGEKCPRCWHYTTDIGKVAEHAEICGRCVSNVAGDGEQRKFA

Functional annotations

Enzyme classification and Gene Ontology terms linked to this protein.

1 EC 10 GO

Enzyme Commission (EC)

6.1.1.5

Gene Ontology (GO)

GO:0004822 Catalysis of the reaction: L-isoleucine + ATP + tRNA(Ile) = L-isoleucyl-tRNA(Ile) + AMP + diphosphate + 2 H+.
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:0000049 Binding to a transfer RNA.
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:0006428 The process of coupling isoleucine to isoleucyl-tRNA, catalyzed by isoleucyl-tRNA synthetase. The isoleucyl-tRNA synthetase is a class-I synthetase. The activated amino acid is transferred to the 2'-OH group of a isoleucine-accetping tRNA. The 2'-O-aminoacyl-tRNA will ultimately migrate to the 3' position via transesterification.
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:0005829 The part of the cytoplasm that does not contain organelles but which does contain other particulate matter, such as protein complexes.
GO:0008270 Binding to a zinc ion (Zn).

Sequence domains and features

Domain and signature matches imported from InterPro and related databases.

42 records

Show feature table

Start	End	DB	Term	Name
2	933	PANTHER	PTHR42765	SOLEUCYL-TRNA SYNTHETASE
898	926	Pfam	PF06827	Zinc finger found in FPG and IleRS
898	926	InterPro	IPR010663	Zinc finger, FPG/IleRS-type
640	820	CDD	cd07960	Anticodon_Ia_Ile_BEm
640	820	InterPro	IPR033708	Isoleucyl tRNA synthetase type 1, anticodon-binding domain
641	930	FunFam	G3DSA:1.10.730.20:FF:000001	Isoleucine--tRNA ligase
204	403	SUPERFAMILY	SSF50677	ValRS/IleRS/LeuRS editing domain
204	403	InterPro	IPR009008	Valyl/Leucyl/Isoleucyl-tRNA synthetase, editing domain
58	69	ProSitePatterns	PS00178	Aminoacyl-transfer RNA synthetases class-I signature.
58	69	InterPro	IPR001412	Aminoacyl-tRNA synthetase, class I, conserved site
381	638	Gene3D	G3DSA:3.40.50.620	HUPs
381	638	InterPro	IPR014729	Rossmann-like alpha/beta/alpha sandwich fold
3	648	SUPERFAMILY	SSF52374	Nucleotidylyl transferase
526	539	PRINTS	PR00984	Isoleucyl-tRNA synthetase signature
526	539	InterPro	IPR002301	Isoleucine-tRNA ligase
51	62	PRINTS	PR00984	Isoleucyl-tRNA synthetase signature
51	62	InterPro	IPR002301	Isoleucine-tRNA ligase
238	261	PRINTS	PR00984	Isoleucyl-tRNA synthetase signature
238	261	InterPro	IPR002301	Isoleucine-tRNA ligase
401	416	PRINTS	PR00984	Isoleucyl-tRNA synthetase signature
401	416	InterPro	IPR002301	Isoleucine-tRNA ligase
561	570	PRINTS	PR00984	Isoleucyl-tRNA synthetase signature
561	570	InterPro	IPR002301	Isoleucine-tRNA ligase
379	638	FunFam	G3DSA:3.40.50.620:FF:000048	Isoleucine--tRNA ligase
685	840	Pfam	PF08264	Anticodon-binding domain of tRNA ligase
685	840	InterPro	IPR013155	Methionyl/Valyl/Leucyl/Isoleucyl-tRNA synthetase, anticodon-binding
2	929	Hamap	MF_02002	Isoleucine--tRNA ligase [ileS].
2	929	InterPro	IPR023585	Isoleucine-tRNA ligase, type 1
49	640	CDD	cd00818	IleRS_core
19	216	Gene3D	G3DSA:3.40.50.620	HUPs
19	216	InterPro	IPR014729	Rossmann-like alpha/beta/alpha sandwich fold
28	640	Pfam	PF00133	tRNA synthetases class I (I, L, M and V)
28	640	InterPro	IPR002300	Aminoacyl-tRNA synthetase, class Ia
15	843	NCBIfam	TIGR00392	isoleucine--tRNA ligase
15	843	InterPro	IPR002301	Isoleucine-tRNA ligase
652	929	SUPERFAMILY	SSF47323	Anticodon-binding domain of a subclass of class I aminoacyl-tRNA synthetases
652	929	InterPro	IPR009080	Aminoacyl-tRNA synthetase, class Ia, anticodon-binding
18	214	FunFam	G3DSA:3.40.50.620:FF:000042	Isoleucine--tRNA ligase
640	930	Gene3D	G3DSA:1.10.730.20	-
217	380	Gene3D	G3DSA:3.90.740.10	-
217	380	InterPro	IPR009008	Valyl/Leucyl/Isoleucyl-tRNA synthetase, editing domain
215	375	FunFam	G3DSA:3.90.740.10:FF:000002	Isoleucine--tRNA ligase

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 #36

0.944

Unusual size

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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

0.953

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Surrounding area

Site 2 P2Rank #2

0.754

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Surrounding area

Site 3 P2Rank #3

0.513

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Surrounding area

Site 4 P2Rank #4

0.231

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Surrounding area

Site 5 P2Rank #5

0.113

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Surrounding area

Residue sets

UniProt: Binding site:573-573

UniProt: Binding site:617-617

UniProt: Binding site:913-913

UniProt: Binding site:916-916

UniProt: Binding site:933-933

UniProt: Binding site:936-936

Binding pockets · P2Rank

Probability: high ≥ 0.5 · medium 0.2–0.49 · low < 0.2

Site 1 P2Rank #1

0.912

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Surrounding area

Site 2 P2Rank #2

0.706

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Surrounding area

Site 3 P2Rank #3

0.517

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Surrounding area

Site 4 P2Rank #4

0.221

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Surrounding area

Site 5 P2Rank #5

0.13

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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_A0A0H3GRH0	AlphaFold DB	—	—	full sequence	—	Viewing
ColabFold KP13_31833	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.

87 records

Chemistry signal

Structural and bioactivity evidence are both available for this target.

Direct evidence 0 same-protein records

Transferred evidence 37 records from similar proteins

Structural ligands 3 0 loaded crystals

Measured bioactivity 34 direct and transferred ChEMBL records

Proposed compounds 50 similarity-based ZINC candidates

Best available ligand signal

GV6 PDB via homolog 460.4 Da · LogP -0.94 · TPSA 218.2 Open detail RCSB PDB

GVU PDB via homolog Detail RCSB PDB

ILA PDB via homolog Detail RCSB PDB

CHEMBL4553017 ChEMBL via homolog · pchembl 8.92 (~1.2 nM) Detail ChEMBL

CHEMBL1163069 ChEMBL via homolog · pchembl 8.72 (~1.9 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
GV6 RCSB PDB	7D5C	P09436	460.4 Da LogP -0.94 TPSA 218.2	1 viol.	✓ Clean	`CC[C@H](C)[C@@H](C(=O)OP(=O)(O)OC[C@@H]1[C@H]([…`
GVU RCSB PDB	7D5C	P09436	660.8 Da LogP 6.13 TPSA 176.9	2 viol.	✓ Clean	`CCCC[C@]1(CC[C@]2(CC[C@@H]([C@H](O2)C/C=C(\C)/C…`
ILA RCSB PDB	1JZQ	P56690	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](…`

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
CHEMBL4553017 ChEMBL	P00956	8.92 ~1.2 nM	457.5 Da LogP -1.76 TPSA 208.6	1 viol.	✓ Clean	`CC[C@H](C)[C@H](N)C(=O)NS(=O)(=O)CC[C@H]1O[C@@H…`
CHEMBL1163069 ChEMBL	P00956	8.72 ~1.9 nM	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…`
MRC ChEMBL	P00956	8.60 ~2.5 nM	500.6 Da LogP 2.59 TPSA 146.1	1 viol.	✓ Clean	`C[C@H]([C@H]1[C@@H](O1)C[C@H]2CO[C@H]([C@@H]([C…`
CHEMBL605376 ChEMBL	P41252	7.85 ~14.1 nM	585.4 Da LogP -1.62 TPSA 217.8	2 viol.	✓ Clean	`CC[C@H](C)[C@H](N)C(=O)NS(=O)(=O)OC[C@H]1OC(n2c…`
CHEMBL3265242 ChEMBL	P00956	7.76 ~17.4 nM	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…`
CHEMBL605592 ChEMBL	P41252	7.41 ~38.9 nM	483.5 Da LogP -2.24 TPSA 217.8	1 viol.	✓ Clean	`C#Cc1nc(N)c2ncn(C3O[C@H](COS(=O)(=O)NC(=O)[C@@H…`
CHEMBL125820 ChEMBL	P41972	7.40 ~39.8 nM	513.6 Da LogP 0.84 TPSA 161.1	1 viol.	✓ Clean	`CCC(C)[C@H](N)C(=O)NS(=O)(=O)OC[C@H]1O[C@@H](c2…`
CHEMBL125075 ChEMBL	P41972	7.30 ~50.1 nM	515.6 Da LogP 0.73 TPSA 170.3	2 viol.	✓ Clean	`CCC(C)[C@H](N)C(=O)NS(=O)(=O)OC[C@H]1O[C@@H](c2…`
CHEMBL3265243 ChEMBL	P00956	7.26 ~55.0 nM	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…`
CHEMBL4636583 ChEMBL	P00956	7.06 ~87.1 nM	525.6 Da LogP 0.21 TPSA 178.9	2 viol.	✓ Clean	`CCC(C)[C@H](N)C(=O)NS(=O)(=O)OC[C@H]1OC[C@@H](C…`
CHEMBL332104 ChEMBL	P41972	7.05 ~89.1 nM	513.6 Da LogP 0.84 TPSA 161.1	1 viol.	✓ Clean	`CC(C)C[C@H](N)C(=O)NS(=O)(=O)OC[C@H]1O[C@@H](c2…`
CHEMBL264002 ChEMBL	P41252	7.00 ~100.0 nM	485.6 Da LogP 0.72 TPSA 161.1	✓ Ro5	✓ Clean	`CC[C@H](C)[C@H](N)C(=O)NS(=O)(=O)OC[C@H]1O[C@@H…`
CHEMBL333001 ChEMBL	P41972	7.00 ~100.0 nM	515.6 Da LogP 0.73 TPSA 170.3	2 viol.	✓ Clean	`CCC(C)[C@H](N)C(=O)NS(=O)(=O)OC[C@H]1O[C@@H](c2…`
CHEMBL341331 ChEMBL	P41972	7.00 ~100.0 nM	605.7 Da LogP 2.63 TPSA 170.3	2 viol.	✓ Clean	`CC(C)C[C@H](N)C(=O)NS(=O)(=O)OC[C@H]1O[C@@H](c2…`
CHEMBL4648043 ChEMBL	P00956	6.94 ~114.8 nM	527.6 Da LogP -0.80 TPSA 188.1	2 viol.	✓ Clean	`CCC(C)[C@H](N)C(=O)NS(=O)(=O)OC[C@H]1OC[C@@H](O…`
CHEMBL123796 ChEMBL	P41252	6.92 ~120.2 nM	500.6 Da LogP 0.19 TPSA 198.0	2 viol.	✓ Clean	`CCC(C)[C@H](N)C(=O)NS(=O)(=O)OC[C@H]1O[C@@H](c2…`
CHEMBL126515 ChEMBL	P41972	6.92 ~120.2 nM	605.7 Da LogP 2.63 TPSA 170.3	2 viol.	✓ Clean	`CCC(C)[C@H](N)C(=O)NS(=O)(=O)OC[C@H]1O[C@@H](c2…`
CHEMBL340359 ChEMBL	P41972	6.89 ~128.8 nM	565.7 Da LogP 1.88 TPSA 170.3	2 viol.	✓ Clean	`CCC(C)[C@H](N)C(=O)NS(=O)(=O)OC[C@H]1O[C@@H](c2…`
CHEMBL4215986 ChEMBL	P00956	6.67 ~213.8 nM	458.5 Da LogP -1.62 TPSA 204.9	1 viol.	✓ Clean	`CC[C@H](C)[C@H](N)C(=O)NS(=O)(=O)OC[C@H]1O[C@@H…`
CHEMBL125221 ChEMBL	P41972	6.57 ~269.2 nM	577.7 Da LogP 2.52 TPSA 170.3	2 viol.	✓ Clean	`CCC(C)[C@H](N)C(=O)NS(=O)(=O)OC[C@H]1O[C@@H](c2…`
CHEMBL538163 ChEMBL	P41972	6.52 ~302.0 nM	515.6 Da LogP 0.73 TPSA 170.3	2 viol.	✓ Clean	`CCC(C)[C@H](N)C(=O)NS(=O)(=O)OC[C@H]1O[C@@H](c2…`
CHEMBL3265239 ChEMBL	P00956	—	487.5 Da LogP -0.69 TPSA 209.1	1 viol.	✓ Clean	`CC[C@H](C)[C@H](N)C(=O)NS(=O)(=O)OC[C@H]1O[C@@H…`
CHEMBL3265240 ChEMBL	P00956	—	475.5 Da LogP -2.93 TPSA 237.8	2 viol.	✓ Clean	`CC[C@H](C)[C@H](N)C(=O)NS(=O)(=O)OC[C@H]1O[C@@H…`
CHEMBL3265241 ChEMBL	P00956	—	460.5 Da LogP -2.10 TPSA 212.0	1 viol.	✓ Clean	`CC[C@H](C)[C@H](N)C(=O)NS(=O)(=O)OC[C@H]1O[C@@H…`
CHEMBL3265244 ChEMBL	P00956	—	457.5 Da LogP -1.01 TPSA 192.0	1 viol.	✓ Clean	`CC[C@H](C)[C@H](N)C(=O)NS(=O)(=O)OC[C@H]1O[C@@H…`
CHEMBL3989715 ChEMBL	P41972	—	1075.3 Da LogP 0.49 TPSA 360.8	3 viol.	✓ Clean	`C/C(=C\C(=O)OCCCCCCCCC(=O)[O-])C[C@@H]1OC[C@H](…`
CHEMBL4467328 ChEMBL	P00956	—	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…`
CHEMBL4643187 ChEMBL	P00956	—	512.6 Da LogP -0.78 TPSA 191.8	2 viol.	✓ Clean	`CCC(C)[C@H](N)C(=O)NS(=O)(=O)OC[C@H]1OC[C@@H](C…`
CHEMBL4647216 ChEMBL	P00956	—	511.6 Da LogP -0.18 TPSA 178.9	2 viol.	✓ Clean	`CCC(C)[C@H](N)C(=O)NS(=O)(=O)OC[C@H]1OC[C@@H](C…`
HQ5 ChEMBL	P00956	—	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…`
LSS ChEMBL	P00956	—	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…`
YSA ChEMBL	P00956	—	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	P00956	—	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	P00956	—	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…`
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…`
ZINC77312672 ZINC	0.846	498.6 Da LogP 2.37 TPSA 146.1	✓ Ro5	✓ Clean	`C/C(=C\C(=O)OCCCC/C=C/CCC(=O)O)C[C@@H]1OC[C@H](…`
ZINC67665217 ZINC	0.839	456.6 Da LogP 3.14 TPSA 108.8	✓ Ro5	✓ Clean	`CCCCCCCCOC(=O)/C=C(\C)C[C@@H]1OC[C@@H](C[C@@H]2…`
ZINC67665219 ZINC	0.839	456.6 Da LogP 3.14 TPSA 108.8	✓ Ro5	✓ Clean	`CCCCCCCCOC(=O)/C=C(\C)C[C@@H]1OC[C@H](C[C@@H]2O…`
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](…`
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@…`
ZINC14967098 ZINC	0.727	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…`
ZINC218033334 ZINC	0.727	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	0.727	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	0.727	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…`
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](…`
ZINC1560411707 ZINC	0.700	499.6 Da LogP 2.76 TPSA 146.1	✓ Ro5	✓ Clean	`C/C(=C\C(=O)OCCCCCCCCC(=O)O)C[C]1OC[C@H](C[C@@H…`
ZINC38803309 ZINC	0.691	484.6 Da LogP 3.38 TPSA 133.5	✓ Ro5	✓ Clean	`C/C(=C\C(=O)OCCCCCCCCC(=O)O)C[C@@H]1OC[C@H](C/C…`
ZINC4743771 ZINC	0.691	361.3 Da LogP -2.70 TPSA 182.6	1 viol.	✓ Clean	`CS(=O)(=O)OC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(N)nc…`
ZINC4743772 ZINC	0.691	361.3 Da LogP -2.70 TPSA 182.6	1 viol.	✓ Clean	`CS(=O)(=O)OC[C@@H]1O[C@@H](n2cnc3c(=O)[nH]c(N)n…`
ZINC4743774 ZINC	0.691	361.3 Da LogP -2.70 TPSA 182.6	1 viol.	✓ Clean	`CS(=O)(=O)OC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(N)nc…`
ZINC4743775 ZINC	0.691	361.3 Da LogP -2.70 TPSA 182.6	1 viol.	✓ Clean	`CS(=O)(=O)OC[C@@H]1O[C@@H](n2cnc3c(=O)[nH]c(N)n…`
ZINC12405780 ZINC	0.667	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	0.667	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	0.667	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	0.667	346.3 Da LogP -2.75 TPSA 188.7	1 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](COS(N)(=O)=O)[C@H](…`
ZINC24951137 ZINC	0.643	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…`
ZINC61947659 ZINC	0.629	323.3 Da LogP -2.74 TPSA 174.2	✓ Ro5	✓ Clean	`Nc1ccn([C@@H]2O[C@H](COS(=O)(=O)O)[C@@H](O)[C@H…`
ZINC4743778 ZINC	0.627	437.4 Da LogP -0.97 TPSA 182.6	1 viol.	✓ Clean	`Cc1ccc(S(=O)(=O)OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]…`
ZINC4743780 ZINC	0.627	437.4 Da LogP -0.97 TPSA 182.6	1 viol.	✓ Clean	`Cc1ccc(S(=O)(=O)OC[C@@H]2O[C@@H](n3cnc4c(=O)[nH…`
ZINC4743782 ZINC	0.627	437.4 Da LogP -0.97 TPSA 182.6	1 viol.	✓ Clean	`Cc1ccc(S(=O)(=O)OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]…`
ZINC4743783 ZINC	0.627	437.4 Da LogP -0.97 TPSA 182.6	1 viol.	✓ Clean	`Cc1ccc(S(=O)(=O)OC[C@@H]2O[C@@H](n3cnc4c(=O)[nH…`
ZINC35929589 ZINC	0.619	313.3 Da LogP -1.36 TPSA 136.9	✓ Ro5	✓ Clean	`CC(C)C(=O)OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@H](O…`
ZINC14967079 ZINC	0.616	461.4 Da LogP -2.95 TPSA 258.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)/N=C(\O)…`
ZINC13547650 ZINC	0.615	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	0.615	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	0.615	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	0.615	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	0.615	309.3 Da LogP -1.41 TPSA 145.6	✓ Ro5	✓ Clean	`CC(=O)OC[C@@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@@H](…`
ZINC38219836 ZINC	0.613	314.3 Da LogP -1.64 TPSA 130.8	✓ Ro5	✓ Clean	`CC(C)C(=O)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@…`
ZINC1574270 ZINC	0.606	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…`
ZINC3861767 ZINC	0.606	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…`
ZINC49014951 ZINC	0.594	416.4 Da LogP -2.76 TPSA 216.8	1 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@H](CS(=O)(=O)CC[C@H](N)…`
ZINC49014955 ZINC	0.594	416.4 Da LogP -2.76 TPSA 216.8	1 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@H](CS(=O)(=O)CC[C@@H](N…`
ZINC31260554 ZINC	0.592	474.5 Da LogP -3.16 TPSA 264.4	2 viol.	✓ Clean	`NC(=O)CC[C@H](N)/C(O)=N/S(=O)(=O)OC[C@H]1O[C@@H…`
ZINC31976683 ZINC	0.592	474.5 Da LogP -3.16 TPSA 264.4	2 viol.	✓ Clean	`NC(=O)CC[C@H](N)/C(O)=N/S(=O)(=O)OC[C@H]1O[C@@H…`
ZINC4824159 ZINC	0.591	344.4 Da LogP -2.42 TPSA 165.5	✓ Ro5	✓ Clean	`CS(=O)(=O)NC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@@…`
ZINC4824161 ZINC	0.591	344.4 Da LogP -2.42 TPSA 165.5	✓ Ro5	✓ Clean	`CS(=O)(=O)NC[C@@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@…`
ZINC4824165 ZINC	0.591	344.4 Da LogP -2.42 TPSA 165.5	✓ Ro5	✓ Clean	`CS(=O)(=O)NC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@@…`
ZINC4824166 ZINC	0.591	344.4 Da LogP -2.42 TPSA 165.5	✓ Ro5	✓ Clean	`CS(=O)(=O)NC[C@@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@…`
ZINC12958448 ZINC	0.583	363.2 Da LogP -2.57 TPSA 206.0	1 viol.	✓ Clean	`Nc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)(O)O)[C@H](O)[…`
ZINC9334496 ZINC	0.583	363.2 Da LogP -2.57 TPSA 206.0	1 viol.	✓ Clean	`Nc1nc2c(ncn2[C@H]2O[C@@H](COP(=O)(O)O)[C@H](O)[…`

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.