Protein target profile

HT085_RS00355

isoleucine--tRNA ligase

Genome: NZ_AP023069.1 Gene: ileS TUM19854C_00590 3D evidence: ColabFold model

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Length 929

Direct ligand evidence 0 85 total records

Functional annotation 0 EC 2 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 Low

Structure –

Pocket –

Sequence

Primary amino-acid sequence viewer.

MTDYSKTVNLLESPFPMRGNLAKCEPAWLKSWYEQKRYQKLREIAKGRPKFILHDGPPYANGDIHIGHAVNKILKDIIIRSKTQAGFDAPYVPGWDCHGLPIEVMVEKLHGKDMPKARFRELCREYAAEQIARQKKDFIRLGVLGDWDNPYLTMDFKTEADTVRMLGEIYKSGYLYRGAKPVQFCLDCGSSLAEAEVEYKDKVSPAIDVAYPFKDTVALAAAFGLAGIEGKAFAVIWTTTPWTLPASQAVSAGADVVYQLIDTPKGKLVLAKDLAEGALKRYGFSDGIAILAETTGDKLENLHMNHPFLERDIPMLNGEHVTTDAGTGLVHTAPAHGLEDYAVCNKYGIELYNPVNAEGKYISETPRVAGMSVWEANPVILQWPEETGNLLASSKIEHSYAHCWRHKTPLIYRATGQWFVGMDKAGSDGKTLRDKAIKAVDDTEFFPPWGRARLESMIEGRPDWVVSRQRYWGTPMTFFVHKETGELHPNSAELLEKVAQRIEEKGIEAWFSLDKSELLSAEDCEHYDKLPDTMDVWFDSGSTHYSVVKQREELEWPADLYLEGSDQHRGWFQSSMLTGCASSMGRAPYKQLLTHGFVVDQNGRKMSKSIGNVVAPQEVYNEFGADILRLWAASTDYSGELAISKEILKRVTESYRRIRNTLSFLFANLSDFNPIEDAVQQADMVEIDRYALVLARRLQERLAGGYYPRYAFHFAVKDIVSFCSEDLGAFYLDILKDRLYTTKADSRARRSAQTALYHITRSLVLLIAPILCFTGEEAWDIIGGGEEDSVLFHTWHEFPAINEKAEAELVKKWTAIREAREAVTAAIEPLRADKTVGSSLQAEAEITAPEEMAGYLNALGEELRFALLVSKAEVKVGDELAVAAKAGDGEKCERCWHYTRDVGAVAGYETVCKRCAENVGGEGETRHYA

Functional annotations

Enzyme classification and Gene Ontology terms linked to this protein.

2 GO

Gene Ontology (GO)

GO:0005524 Binding to ATP, adenosine 5'-triphosphate, a universally important coenzyme and enzyme regulator.
GO:0002161 The hydrolysis of an incorrectly aminoacylated tRNA.

Sequence domains and features

Domain and signature matches imported from InterPro and related databases.

40 records

Show feature table

Start	End	DB	Term	Name
219	378	FunFam	G3DSA:3.90.740.10:FF:000022	Isoleucine--tRNA ligase
889	917	Pfam	PF06827	Zinc finger found in FPG and IleRS
889	917	InterPro	IPR010663	Zinc finger, FPG/IleRS-type
563	572	PRINTS	PR00984	Isoleucyl-tRNA synthetase signature
563	572	InterPro	IPR002301	Isoleucine-tRNA ligase
51	62	PRINTS	PR00984	Isoleucyl-tRNA synthetase signature
51	62	InterPro	IPR002301	Isoleucine-tRNA ligase
529	542	PRINTS	PR00984	Isoleucyl-tRNA synthetase signature
529	542	InterPro	IPR002301	Isoleucine-tRNA ligase
235	258	PRINTS	PR00984	Isoleucyl-tRNA synthetase signature
235	258	InterPro	IPR002301	Isoleucine-tRNA ligase
398	413	PRINTS	PR00984	Isoleucyl-tRNA synthetase signature
398	413	InterPro	IPR002301	Isoleucine-tRNA ligase
58	69	ProSitePatterns	PS00178	Aminoacyl-transfer RNA synthetases class-I signature.
58	69	InterPro	IPR001412	Aminoacyl-tRNA synthetase, class I, conserved site
643	824	CDD	cd07960	Anticodon_Ia_Ile_BEm
643	824	InterPro	IPR033708	Isoleucyl tRNA synthetase type 1, anticodon-binding domain
375	640	Gene3D	G3DSA:3.40.50.620	HUPs
375	640	InterPro	IPR014729	Rossmann-like alpha/beta/alpha sandwich fold
18	211	FunFam	G3DSA:3.40.50.620:FF:000042	Isoleucine--tRNA ligase
3	651	SUPERFAMILY	SSF52374	Nucleotidylyl transferase
376	641	FunFam	G3DSA:3.40.50.620:FF:000048	Isoleucine--tRNA ligase
28	643	Pfam	PF00133	tRNA synthetases class I (I, L, M and V)
28	643	InterPro	IPR002300	Aminoacyl-tRNA synthetase, class Ia
15	846	NCBIfam	TIGR00392	isoleucine--tRNA ligase
15	846	InterPro	IPR002301	Isoleucine-tRNA ligase
218	374	Gene3D	G3DSA:3.90.740.10	-
218	374	InterPro	IPR009008	Valyl/Leucyl/Isoleucyl-tRNA synthetase, editing domain
3	924	PANTHER	PTHR42765	SOLEUCYL-TRNA SYNTHETASE
643	920	Gene3D	G3DSA:1.10.730.20	-
655	920	SUPERFAMILY	SSF47323	Anticodon-binding domain of a subclass of class I aminoacyl-tRNA synthetases
655	920	InterPro	IPR009080	Aminoacyl-tRNA synthetase, class Ia, anticodon-binding
200	400	SUPERFAMILY	SSF50677	ValRS/IleRS/LeuRS editing domain
200	400	InterPro	IPR009008	Valyl/Leucyl/Isoleucyl-tRNA synthetase, editing domain
2	920	Hamap	MF_02002	Isoleucine--tRNA ligase [ileS].
2	920	InterPro	IPR023585	Isoleucine-tRNA ligase, type 1
19	217	Gene3D	G3DSA:3.40.50.620	HUPs
19	217	InterPro	IPR014729	Rossmann-like alpha/beta/alpha sandwich fold
706	845	Pfam	PF08264	Anticodon-binding domain of tRNA ligase
706	845	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 #3

0.422

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Surrounding area

Site 2 FPocket #4

0.331

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Surrounding area

Site 3 FPocket #1

0.303

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Surrounding area

All structural evidence 0 experimental · 1 predicted

Structural evidence

0 + 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
ColabFold HT085_RS00355	ColabFold	—	—	full sequence	—	Viewing

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.

85 records

Chemistry signal

Structural and bioactivity evidence are both available for this target.

Direct evidence 0 same-protein records

Transferred evidence 35 records from similar proteins

Structural ligands 1 0 loaded crystals

Measured bioactivity 34 direct and transferred ChEMBL records

Proposed compounds 50 similarity-based ZINC candidates

Best available ligand signal

ILA PDB via homolog 458.5 Da · LogP -2.65 · TPSA 220.6 Open detail RCSB PDB

MRC ChEMBL via homolog · pchembl 9.10 (~0.8 nM) Detail ChEMBL

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

CHEMBL1163069 ChEMBL via homolog · pchembl 8.72 (~1.9 nM) Detail ChEMBL

CHEMBL605376 ChEMBL via homolog · pchembl 7.85 (~14.1 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
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
MRC ChEMBL	P41252	9.10 ~0.8 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…`
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…`
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…`
CHEMBL340359 ChEMBL	P41252	7.70 ~20.0 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…`
CHEMBL538163 ChEMBL	P41252	7.52 ~30.2 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…`
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	P41252	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…`
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…`
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…`
CHEMBL123796 ChEMBL	P41972	6.62 ~239.9 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…`
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…`
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
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…`
ZINC67665217 ZINC	0.800	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	0.800	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…`
ZINC77312672 ZINC	0.732	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](…`
ZINC4824159 ZINC	0.683	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	0.683	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	0.683	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	0.683	344.4 Da LogP -2.42 TPSA 165.5	✓ Ro5	✓ Clean	`CS(=O)(=O)NC[C@@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@…`
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…`
ZINC1560411707 ZINC	0.605	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…`
ZINC100935907 ZINC	0.581	286.2 Da LogP -2.28 TPSA 130.8	✓ Ro5	✓ Clean	`CC(=O)OC[C@@H]1O[C@H](n2ccc(=O)[nH]c2=O)[C@H](O…`
ZINC13150474 ZINC	0.581	286.2 Da LogP -2.28 TPSA 130.8	✓ Ro5	✓ Clean	`CC(=O)OC[C@@H]1O[C@H](n2ccc(=O)[nH]c2=O)[C@@H](…`
ZINC205014459 ZINC	0.581	286.2 Da LogP -2.28 TPSA 130.8	✓ Ro5	✓ Clean	`CC(=O)OC[C@@H]1O[C@H](n2ccc(=O)[nH]c2=O)[C@@H](…`
ZINC205014473 ZINC	0.581	286.2 Da LogP -2.28 TPSA 130.8	✓ Ro5	✓ Clean	`CC(=O)OC[C@@H]1O[C@H](n2ccc(=O)[nH]c2=O)[C@H](O…`
ZINC38803309 ZINC	0.573	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…`
ZINC12405780 ZINC	0.567	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	0.567	346.3 Da LogP -2.75 TPSA 188.7	1 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](COS(N)(=O)=O)[C@@H]…`
ZINC13547650 ZINC	0.567	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	0.567	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	0.567	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	0.567	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	0.567	309.3 Da LogP -1.41 TPSA 145.6	✓ Ro5	✓ Clean	`CC(=O)OC[C@@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@@H](…`
ZINC79460727 ZINC	0.567	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	0.567	346.3 Da LogP -2.75 TPSA 188.7	1 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](COS(N)(=O)=O)[C@H](…`
ZINC231393132 ZINC	0.565	287.2 Da LogP -2.75 TPSA 156.9	✓ Ro5	✓ Clean	`NC(=O)OC[C@@H]1O[C@H](n2ccc(=O)[nH]c2=O)[C@H](O…`
ZINC231393162 ZINC	0.565	287.2 Da LogP -2.75 TPSA 156.9	✓ Ro5	✓ Clean	`NC(=O)OC[C@@H]1O[C@H](n2ccc(=O)[nH]c2=O)[C@@H](…`
ZINC5104172 ZINC	0.565	287.2 Da LogP -2.75 TPSA 156.9	✓ Ro5	✓ Clean	`NC(=O)OC[C@@H]1O[C@H](n2ccc(=O)[nH]c2=O)[C@H](O…`
ZINC5104173 ZINC	0.565	287.2 Da LogP -2.75 TPSA 156.9	✓ Ro5	✓ Clean	`NC(=O)OC[C@@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](…`
ZINC5104174 ZINC	0.565	287.2 Da LogP -2.75 TPSA 156.9	✓ Ro5	✓ Clean	`NC(=O)OC[C@@H]1O[C@H](n2ccc(=O)[nH]c2=O)[C@@H](…`
ZINC5104175 ZINC	0.565	287.2 Da LogP -2.75 TPSA 156.9	✓ Ro5	✓ Clean	`NC(=O)OC[C@@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@@H]…`
ZINC1532524 ZINC	0.563	323.2 Da LogP -2.45 TPSA 177.4	✓ Ro5	✓ Clean	`Nc1ccn([C@H]2O[C@@H](COP(=O)(O)O)[C@H](O)[C@@H]…`
ZINC16546001 ZINC	0.563	323.2 Da LogP -2.45 TPSA 177.4	✓ Ro5	✓ Clean	`Nc1ccn([C@@H]2O[C@H](COP(=O)(O)O)[C@H](O)[C@@H]…`
ZINC1785780 ZINC	0.563	323.2 Da LogP -2.45 TPSA 177.4	✓ Ro5	✓ Clean	`Nc1ccn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@@H…`
ZINC1785781 ZINC	0.563	323.2 Da LogP -2.45 TPSA 177.4	✓ Ro5	✓ Clean	`Nc1ccn([C@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@@H]…`
ZINC3861744 ZINC	0.563	323.2 Da LogP -2.45 TPSA 177.4	✓ Ro5	✓ Clean	`Nc1ccn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]…`
ZINC3869480 ZINC	0.563	323.2 Da LogP -2.45 TPSA 177.4	✓ Ro5	✓ Clean	`Nc1ccn([C@H]2O[C@@H](COP(=O)(O)O)[C@@H](O)[C@H]…`
ZINC3869481 ZINC	0.563	323.2 Da LogP -2.45 TPSA 177.4	✓ Ro5	✓ Clean	`Nc1ccn([C@@H]2O[C@@H](COP(=O)(O)O)[C@@H](O)[C@H…`
ZINC3869482 ZINC	0.563	323.2 Da LogP -2.45 TPSA 177.4	✓ Ro5	✓ Clean	`Nc1ccn([C@H]2O[C@@H](COP(=O)(O)O)[C@@H](O)[C@@H…`
ZINC3869483 ZINC	0.563	323.2 Da LogP -2.45 TPSA 177.4	✓ Ro5	✓ Clean	`Nc1ccn([C@@H]2O[C@@H](COP(=O)(O)O)[C@@H](O)[C@@…`
ZINC3954230 ZINC	0.563	323.2 Da LogP -2.45 TPSA 177.4	✓ Ro5	✓ Clean	`Nc1ccn([C@H]2O[C@@H](COP(=O)(O)O)[C@H](O)[C@H]2…`
ZINC8613159 ZINC	0.563	323.2 Da LogP -2.45 TPSA 177.4	✓ Ro5	✓ Clean	`Nc1ccn([C@@H]2O[C@H](COP(=O)(O)O)[C@H](O)[C@H]2…`
ZINC8952080 ZINC	0.563	323.2 Da LogP -2.45 TPSA 177.4	✓ Ro5	✓ Clean	`Nc1ccn([C@@H]2O[C@@H](COP(=O)(O)O)[C@H](O)[C@@H…`
ZINC9007749 ZINC	0.563	323.2 Da LogP -2.45 TPSA 177.4	✓ Ro5	✓ Clean	`Nc1ccn([C@@H]2O[C@@H](COP(=O)(O)O)[C@H](O)[C@H]…`
ZINC101361617 ZINC	0.561	327.3 Da LogP -0.97 TPSA 136.9	✓ Ro5	✓ Clean	`CC(C)(C)C(=O)OC[C@@H]1O[C@H](n2ccc(N)nc2=O)[C@@…`
ZINC215977438 ZINC	0.561	327.3 Da LogP -0.97 TPSA 136.9	✓ Ro5	✓ Clean	`CC(C)(C)C(=O)OC[C@@H]1O[C@H](n2ccc(N)nc2=O)[C@@…`
ZINC257358648 ZINC	0.561	327.3 Da LogP -0.97 TPSA 136.9	✓ Ro5	✓ Clean	`CC(C)(C)C(=O)OC[C@@H]1O[C@H](n2ccc(N)nc2=O)[C@H…`
ZINC257358649 ZINC	0.561	327.3 Da LogP -0.97 TPSA 136.9	✓ Ro5	✓ Clean	`CC(C)(C)C(=O)OC[C@@H]1O[C@H](n2ccc(N)nc2=O)[C@H…`
ZINC24951137 ZINC	0.554	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…`
ZINC101361618 ZINC	0.551	369.4 Da LogP 0.35 TPSA 136.9	✓ Ro5	✓ Clean	`CCCCCCCC(=O)OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@@H…`
ZINC43226807 ZINC	0.551	481.6 Da LogP 3.47 TPSA 136.9	✓ Ro5	✓ Clean	`CCCCCCCCCCCCCCCC(=O)OC[C@@H]1O[C@@H](n2ccc(N)nc…`

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_RS00355

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

Gene Ontology (GO)

Sequence domains and features

3D structure

Binding pockets · FPocket

Structural evidence

Ligand evidence