Length
622
Pocket druggability (P2Rank · AlphaFold DB model)
0.858
Metabolic reactions
3
Chokepoint
Yes
Direct ligand evidence
0
90 total records
Functional annotation
0 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
Metabolic chokepoint
Catalyzes a reaction that is the only producer or consumer of a metabolite in the imported metabolic model.
Core gene across strains
Marked as conserved by both pan-genome tools: Roary and CoreCruncher.
Second pocket predictor agrees
P2Rank predicted binding-site probability 0.86.
Structure available
AlphaFold DB model + ColabFold model
Review the complete evidence below
Risks to review
Human similarity
Top human hit identity: 40.336%. This target also has a predicted binding pocket (P2Rank 0.86) — check the ligand evidence before deprioritizing on off-target risk alone.
Microbiome similarity
303 of 4744 screened genomes (6.4%) have a significant similarity hit. This target also has a predicted binding pocket (P2Rank 0.86) — check the ligand evidence before deprioritizing on off-target risk alone.
Weak predicted binding pocket
FPocket selected-pocket score 0.20.
Evidence coverage
Core evidence streams are available for this target.
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 (%)
- 40.336 Lower values reduce human off-target concern.
- Human E-value
- 4.32e-88
- Gut microbiome similarity
- 6.4% of screened genomes Lower prevalence suggests narrower overlap with the screened gut microbiome.
Essentiality
- Essential (DEG)
- Y
- DEG identity (%)
- 96.302 Higher values support similarity to known essential genes.
- DEG E-value
- 0.0 Smaller values mean stronger essential-gene similarity.
Structure confidence
- ColabFold pLDDT
- 96.14 0-100 confidence; >70 supports local structural interpretation.
Binding-site evidence
AlphaFold DB / UniProt modelP2Rank's binding-site probability is the primary druggability signal shown across the app; FPocket's druggability score is shown alongside it for comparison. Both estimate small-molecule pocket quality after applying the curated structure priority — neither is experimental binding evidence. The 3D viewer may show a different loaded structure, so visible pockets can differ.
Druggability (P2Rank)
0.858
Druggability (FPocket)
0.204
ColabFold model
Core conservation
Conserved core gene
Gut microbiome
303 / 4744
genomes with a hit
Sequence
Primary amino-acid sequence viewer.
MDVALDIGPGLAKATIAGRVNGELVDACDPIESDSTLSIITAKDEEGLEIIRHSCAHLLGHAIKQLWPNTKMAIGPVVDNGFYYDVDLDHTLTQEDIDALEKRMHELAEKNYDVIKKKVSWHEARETFVKRGESYKVSILDENIAHDDKPGLYHHEEYIDMCRGPHVPNMRFCHHFKLMKTAGAYWRGDSNNKMLQRIYGTAWADKKALNAYLQRLEEAAKRDHRKIGKQLDLYHMQEEAPGMVFWHNDGWTIFRELETFVRSKLKEYQYQEVKGPFMMDRVLWEKTGHWDNYKDAMFTTSSENREYCIKPMNCPGHVQIFNQGLKSYRDLPLRMAEFGSCHRNEPSGALHGLMRVRGFTQDDAHIFCTEDQVRDEVNACIRMVYDMYSTFGFEKIVVKLSTRPEKRIGSDETWDRAEADLAVALEENNIPFEYQLGEGAFYGPKIEFTLYDCLDRAWQCGTVQLDFSLPQRLSASYVGENNERQVPVMIHRAILGSLERFIGILTEEFAGFFPTWIAPVQVVVMNITDSQAEYVNELTRKLQNAGIRVKADLRNEKIGFKIREHTLRRVPYMLVCGDKEVEAGKVAVRTRRGKDLGSMDVNEVIEKLQQEIRSRSLQQLEE
Functional annotations
Enzyme classification and Gene Ontology terms linked to this protein.
8 GO
Subcellular localization
- Localization
- Cytoplasmic
Gene Ontology (GO)
8- GO:0005524 Binding to ATP, adenosine 5'-triphosphate, a universally important coenzyme and enzyme regulator.
- GO:0043039 The chemical reactions and pathways by which the various amino acids become bonded to their corresponding tRNAs. The most common route for synthesis of aminoacyl tRNA is 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, usually catalyzed by the cognate aminoacyl-tRNA ligase. A given aminoacyl-tRNA ligase aminoacylates all species of an isoaccepting group of tRNA molecules.
- GO:0004829 Catalysis of the reaction: ATP + L-threonine + tRNA(Thr) = AMP + diphosphate + L-threonyl-tRNA(Thr).
- GO:0006435 The process of coupling threonine to threonyl-tRNA, catalyzed by threonyl-tRNA synthetase. The threonyl-tRNA synthetase is a class-II synthetase. The activated amino acid is transferred to the 3'-OH group of a threonine-accetping tRNA.
- GO:0004812 Catalysis of the formation of aminoacyl-tRNA from ATP, amino acid, and tRNA with the release of diphosphate and AMP.
- 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: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:0005737 The contents of a cell excluding the plasma membrane and nucleus, but including other subcellular structures.
Sequence domains and features
Domain and signature matches imported from InterPro and related databases.
53 records
Show feature table
| Start | End | DB | Term | Name |
|---|---|---|---|---|
| 1 | 41 | Pfam | PF02824 | TGS domain |
| 1 | 41 | InterPro | IPR004095 | TGS |
| 48 | 202 | Gene3D | G3DSA:3.30.980.10 | - |
| 512 | 619 | FunFam | G3DSA:3.40.50.800:FF:000001 | Threonine--tRNA ligase |
| 46 | 614 | Hamap | MF_00184 | Threonine--tRNA ligase [thrS]. |
| 46 | 614 | InterPro | IPR002320 | Threonine-tRNA ligase, class IIa |
| 223 | 514 | ProSiteProfiles | PS50862 | Aminoacyl-transfer RNA synthetases class-II family profile. |
| 223 | 514 | InterPro | IPR006195 | Aminoacyl-tRNA synthetase, class II |
| 1 | 44 | Gene3D | G3DSA:3.10.20.30 | - |
| 1 | 44 | InterPro | IPR012675 | Beta-grasp domain superfamily |
| 1 | 41 | ProSiteProfiles | PS51880 | TGS domain profile. |
| 52 | 611 | NCBIfam | TIGR00418 | threonine--tRNA ligase |
| 52 | 611 | InterPro | IPR002320 | Threonine-tRNA ligase, class IIa |
| 444 | 472 | PRINTS | PR01047 | Threonyl-tRNA synthetase signature |
| 444 | 472 | InterPro | IPR002320 | Threonine-tRNA ligase, class IIa |
| 309 | 337 | PRINTS | PR01047 | Threonyl-tRNA synthetase signature |
| 309 | 337 | InterPro | IPR002320 | Threonine-tRNA ligase, class IIa |
| 342 | 365 | PRINTS | PR01047 | Threonyl-tRNA synthetase signature |
| 342 | 365 | InterPro | IPR002320 | Threonine-tRNA ligase, class IIa |
| 487 | 500 | PRINTS | PR01047 | Threonyl-tRNA synthetase signature |
| 487 | 500 | InterPro | IPR002320 | Threonine-tRNA ligase, class IIa |
| 514 | 526 | PRINTS | PR01047 | Threonyl-tRNA synthetase signature |
| 514 | 526 | InterPro | IPR002320 | Threonine-tRNA ligase, class IIa |
| 510 | 616 | SUPERFAMILY | SSF52954 | Class II aaRS ABD-related |
| 2 | 615 | PANTHER | PTHR11451 | THREONINE-TRNA LIGASE |
| 110 | 167 | FunFam | G3DSA:3.30.54.20:FF:000002 | Threonine--tRNA ligase |
| 222 | 519 | CDD | cd00771 | ThrRS_core |
| 222 | 519 | InterPro | IPR033728 | Threonine-tRNA ligase catalytic core domain |
| 1 | 41 | SUPERFAMILY | SSF81271 | TGS-like |
| 1 | 41 | InterPro | IPR012676 | TGS-like |
| 45 | 203 | FunFam | G3DSA:3.30.980.10:FF:000005 | Threonyl-tRNA synthetase, mitochondrial |
| 90 | 110 | Coils | Coil | Coil |
| 205 | 512 | FunFam | G3DSA:3.30.930.10:FF:000002 | Threonine--tRNA ligase |
| 152 | 199 | Pfam | PF07973 | Threonyl and Alanyl tRNA synthetase second additional domain |
| 152 | 199 | InterPro | IPR012947 | Threonyl/alanyl tRNA synthetase, SAD |
| 298 | 508 | Pfam | PF00587 | tRNA synthetase class II core domain (G, H, P, S and T) |
| 298 | 508 | InterPro | IPR002314 | Aminoacyl-tRNA synthetase, class II (G/ P/ S/T) |
| 43 | 221 | SUPERFAMILY | SSF55186 | ThrRS/AlaRS common domain |
| 43 | 221 | InterPro | IPR018163 | Threonyl/alanyl tRNA synthetase, class II-like, putative editing domain superfamily |
| 519 | 609 | CDD | cd00860 | ThrRS_anticodon |
| 519 | 609 | InterPro | IPR047246 | Threonine-tRNA ligase, class IIa, anticodon-binding domain |
| 223 | 505 | SUPERFAMILY | SSF55681 | Class II aaRS and biotin synthetases |
| 223 | 505 | InterPro | IPR045864 | Class II Aminoacyl-tRNA synthetase/Biotinyl protein ligase (BPL) and lipoyl protein ligase (LPL) |
| 512 | 622 | Gene3D | G3DSA:3.40.50.800 | - |
| 512 | 622 | InterPro | IPR036621 | Anticodon-binding domain superfamily |
| 150 | 199 | SMART | SM00863 | tRNA_SAD_4 |
| 150 | 199 | InterPro | IPR012947 | Threonyl/alanyl tRNA synthetase, SAD |
| 521 | 610 | Pfam | PF03129 | Anticodon binding domain |
| 521 | 610 | InterPro | IPR004154 | Anticodon-binding |
| 203 | 511 | Gene3D | G3DSA:3.30.930.10 | Bira Bifunctional Protein; Domain 2 |
| 203 | 511 | InterPro | IPR045864 | Class II Aminoacyl-tRNA synthetase/Biotinyl protein ligase (BPL) and lipoyl protein ligase (LPL) |
| 1 | 46 | CDD | cd01667 | TGS_ThrRS |
| 110 | 167 | Gene3D | G3DSA:3.30.54.20 | - |
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.
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
Selected pocket
-
- Method
- -
- Score
- -
- Visible layer
- -
- Residues
- -
- Pocket properties
- -
Selecting a pocket opens its details and centers the viewer without clearing other active layers. Use Focus this pocket when you want to hide the rest; use Surface for the wider residue environment.
Binding pockets · P2Rank
Druggability (P2Rank): high ≥ 0.5 · medium 0.2–0.49 · low < 0.2
Pocket 1
P2Rank #1
0.858
Surrounding area
Pocket 2
P2Rank #2
0.459
Surrounding area
Pocket 3
P2Rank #3
0.166
Surrounding area
Pocket 4
P2Rank #4
0.054
Likely same site as FPocket 2
1.1 Å
7 shared residues
100% of smaller site
Show in viewer
Surrounding area
Pocket 5
P2Rank #5
0.027
Surrounding area
Binding pockets · FPocket
Druggability (FPocket): high ≥ 0.7 · medium 0.4–0.69 · low < 0.4
Pocket 1
FPocket #2
0.204
Likely same site as P2Rank 4
1.1 Å
7 shared residues
100% of smaller site
Show in viewer
Surrounding area
Residue sets
UniProt: Binding site:334-334
UniProt: Binding site:385-385
UniProt: Binding site:511-511
Binding pockets · P2Rank
Druggability (P2Rank): high ≥ 0.5 · medium 0.2–0.49 · low < 0.2
Pocket 1
P2Rank #1
0.888
Surrounding area
Pocket 2
P2Rank #2
0.35
Likely same site as FPocket 2
4.2 Å
12 shared residues
92% of smaller site
Show in viewer
Surrounding area
Pocket 3
P2Rank #3
0.313
Surrounding area
Pocket 4
P2Rank #4
0.043
Likely same site as FPocket 39
1.9 Å
10 shared residues
100% of smaller site
Show in viewer
Surrounding area
Pocket 5
P2Rank #5
0.037
Surrounding area
Binding pockets · FPocket
Druggability (FPocket): high ≥ 0.7 · medium 0.4–0.69 · low < 0.4
Pocket 1
FPocket #2
0.268
Unusual size
Likely same site as P2Rank 2
4.2 Å
12 shared residues
92% of smaller site
Show in viewer
Surrounding area
Pocket 2
FPocket #39
0.206
Unusual size
Likely same site as P2Rank 4
1.9 Å
10 shared residues
100% of smaller site
Show in viewer
Surrounding area
Residue sets
UniProt: Binding site:334-334
UniProt: Binding site:385-385
UniProt: Binding site:511-511
All structural evidence
Structural evidence
0 + 2Experimental 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_A0A0H3GPK3
|
AlphaFold DB | — | — | full sequence | — | Viewing |
|
ColabFold
VK055_0276
|
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.
90 records
Chemistry signal
Structural and bioactivity evidence are both available for this target.
Direct evidence
0
same-protein records
Transferred evidence
40
records from similar proteins
Structural ligands
12
0 loaded crystals
Measured bioactivity
28
direct and transferred ChEMBL records
Proposed compounds
50
similarity-based ZINC candidates
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 |
|---|---|---|---|---|---|---|
| 1B3 RCSB PDB | P0A8M3 | 435.9 Da LogP 1.05 TPSA 161.3 | ✓ Ro5 | ✓ Clean |
C[C@H]([C@@H](C(=O)NS(=O)(=O)c1cccc(c1)c2ccc3c(…
|
|
| 2CR RCSB PDB | P0A8M3 | 489.7 Da LogP 4.64 TPSA 127.9 | ✓ Ro5 | ✓ Clean |
CC1CC(CC(C(C(=CC=CCC(OC(=O)CC(C(C1)C)O)C2CCCC2C…
|
|
| 409 RCSB PDB | P0A8M3 | 401.4 Da LogP 0.39 TPSA 161.3 | ✓ Ro5 | ✓ Clean |
C[C@H]([C@@H](C(=O)NS(=O)(=O)c1cccc(c1)c2ccc3c(…
|
|
| A3S RCSB PDB | P0A8M3 | 353.3 Da LogP -3.54 TPSA 194.7 | 2 viol. | ✓ Clean |
c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)…
|
|
| BC9 RCSB PDB | P26639 | 477.6 Da LogP 4.47 TPSA 127.9 | ✓ Ro5 | ✓ Clean |
CC1CC(CC(C(C(=CCCCC(OC(=O)CC(C(C1)C)O)C2CCC2C(=…
|
|
| E4O RCSB PDB | V7II86 | 385.3 Da LogP 1.08 TPSA 110.2 | ✓ Ro5 | ✓ Clean |
C[C@H]([C@@H](C(=O)NC/C=C/CN1C=Nc2cc(c(cc2C1=O)…
|
|
| FQL RCSB PDB | V7II86 | 399.3 Da LogP 1.34 TPSA 96.2 | ✓ Ro5 | ✓ Clean |
C[C@H]([C@@H](C(=O)NC/C=C/CN1C=Nc2cc(c(cc2C1=O)…
|
|
| FQR RCSB PDB | V7II86 | 430.7 Da LogP 1.62 TPSA 107.4 | ✓ Ro5 | ✓ Clean |
C[C@H]([C@@H](C(=O)OC/C=C/CN1C=Nc2cc(c(cc2C1=O)…
|
|
| FQU RCSB PDB | V7II86 | 446.7 Da LogP 2.23 TPSA 107.4 | ✓ Ro5 | ✓ Clean |
C[C@H]([C@@H](C(=O)OCCCCCN1C=Nc2cc(c(cc2C1=O)Cl…
|
|
| SSA RCSB PDB | P0A8M3 | 433.4 Da LogP -4.28 TPSA 238.0 | 2 viol. | ✓ Clean |
c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)…
|
|
| TSB RCSB PDB | P0A8M3 | 447.4 Da LogP -3.89 TPSA 238.0 | 2 viol. | ✓ Clean |
C[C@H]([C@@H](C(=O)NS(=O)(=O)OC[C@@H]1[C@H]([C@…
|
|
| X16 RCSB PDB | P0A8M3 | 415.5 Da LogP 0.70 TPSA 161.3 | ✓ Ro5 | ✓ Clean |
Cc1nc2cc(ccc2c(n1)N)c3cccc(c3)S(=O)(=O)NC(=O)[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 |
|---|---|---|---|---|---|---|
| CHEMBL2311925 ChEMBL | Q8ZDW5 | 8.74 ~1.8 nM | 377.4 Da LogP -0.15 TPSA 161.3 | ✓ Ro5 | ✓ Clean |
C[C@@H](O)[C@H](N)C(=O)NS(=O)(=O)/C=C/c1cccc(-c…
|
| CHEMBL2311926 ChEMBL | Q8ZDW5 | 8.74 ~1.8 nM | 425.5 Da LogP 1.29 TPSA 151.1 | ✓ Ro5 | ✓ Clean |
C[C@@H](O)[C@H](N)C(=O)NS(=O)(=O)c1ccc2ccc(-c3n…
|
| CHEMBL2311924 ChEMBL | Q8ZDW5 | 8.70 ~2.0 nM | 401.4 Da LogP 0.39 TPSA 161.3 | ✓ Ro5 | ✓ Clean |
C[C@@H](O)[C@H](N)C(=O)NS(=O)(=O)c1ccc2ccc(-c3c…
|
| CHEMBL2316966 ChEMBL | Q8ZDW5 | 8.57 ~2.7 nM | 391.5 Da LogP 0.24 TPSA 161.3 | ✓ Ro5 | ✓ Clean |
CC[C@@H](O)[C@H](N)C(=O)NS(=O)(=O)/C=C/c1cccc(-…
|
| CHEMBL2311928 ChEMBL | Q8ZDW5 | 8.41 ~3.9 nM | 389.4 Da LogP 0.11 TPSA 138.6 | ✓ Ro5 | ✓ Clean |
C[C@@H](O)[C@H](N)C(=O)NS(=O)(=O)c1cccc(-c2ccc3…
|
| CHEMBL2311927 ChEMBL | Q8ZDW5 | 8.24 ~5.8 nM | 430.5 Da LogP 0.05 TPSA 154.3 | ✓ Ro5 | ✓ Clean |
C[C@@H](O)[C@H](N)C(=O)NS(=O)(=O)N1CCc2ccc(-c3n…
|
| CHEMBL2311919 ChEMBL | Q8ZDW5 | 8.09 ~8.1 nM | 416.5 Da LogP -0.03 TPSA 187.3 | ✓ Ro5 | ✓ Clean |
C[C@@H](O)[C@H](N)C(=O)NS(=O)(=O)c1cccc(-c2ccc3…
|
| CHEMBL2311917 ChEMBL | Q8ZDW5 | 8.01 ~9.8 nM | 447.4 Da LogP -3.89 TPSA 238.0 | 2 viol. | ✓ Clean |
C[C@@H](O)[C@H](N)C(=O)NS(=O)(=O)OC[C@@H]1O[C@H…
|
| CHEMBL5169990 ChEMBL | A0A3F3IEK2 | 7.72 ~19.1 nM | 637.5 Da LogP 2.69 TPSA 168.4 | 1 viol. | ✓ Clean |
C[C@@H](O)[C@H](N)C(=O)N[C@@H](CNC(=O)CCn1cnc2c…
|
| CHEMBL2316967 ChEMBL | Q8ZDW5 | 7.65 ~22.4 nM | 405.5 Da LogP 0.49 TPSA 161.3 | ✓ Ro5 | ✓ Clean |
CC(C)[C@@H](O)[C@H](N)C(=O)NS(=O)(=O)/C=C/c1ccc…
|
| CHEMBL2311922 ChEMBL | Q8ZDW5 | 7.60 ~25.1 nM | 434.9 Da LogP 1.65 TPSA 148.4 | ✓ Ro5 | ✓ Clean |
C[C@@H](O)[C@H](N)C(=O)NS(=O)(=O)c1cccc(-c2ccc3…
|
| CHEMBL2311929 ChEMBL | Q8ZDW5 | 7.41 ~38.9 nM | 408.9 Da LogP 1.40 TPSA 138.2 | ✓ Ro5 | ✓ Clean |
C[C@@H](O)[C@H](N)C(=O)NS(=O)(=O)c1cccc(-c2ccc3…
|
| CHEMBL5405159 ChEMBL | P26639 | 7.31 ~49.0 nM | 408.5 Da LogP -0.15 TPSA 174.2 | ✓ Ro5 | ✓ Clean |
C[C@@H](O)[C@H](N)C(=O)NS(=O)(=O)c1nc2cc(-c3cc(…
|
| CHEMBL2316963 ChEMBL | Q8ZDW5 | 7.16 ~69.2 nM | 386.8 Da LogP 1.68 TPSA 139.2 | ✓ Ro5 | ✓ Clean |
C[C@@H](O)[C@H](N)C(=O)NNc1cccc(-c2ccc3c(N)nc(C…
|
| CHEMBL2316960 ChEMBL | Q8ZDW5 | 7.08 ~83.2 nM | 388.4 Da LogP 1.05 TPSA 138.2 | ✓ Ro5 | ✓ Clean |
Cc1n[nH]c2ccc(-c3cccc(S(=O)(=O)NC(=O)[C@@H](N)[…
|
| CHEMBL5204569 ChEMBL | A0A3F3IEK2 | 6.99 ~102.3 nM | 682.0 Da LogP 2.79 TPSA 168.4 | 1 viol. | ✓ Clean |
C[C@@H](O)[C@H](N)C(=O)N[C@@H](CNC(=O)CCn1cnc2c…
|
| CHEMBL2311923 ChEMBL | Q8ZDW5 | 6.94 ~114.8 nM | 400.5 Da LogP 1.00 TPSA 148.4 | ✓ Ro5 | ✓ Clean |
C[C@@H](O)[C@H](N)C(=O)NS(=O)(=O)c1cccc(-c2ccc3…
|
| CHEMBL5430875 ChEMBL | P26639 | 6.94 ~114.8 nM | 367.4 Da LogP -0.83 TPSA 170.5 | ✓ Ro5 | ✓ Clean |
C[C@@H](O)[C@H](N)C(=O)NS(=O)(=O)Oc1ccc(-c2cc(N…
|
| CHEMBL5424310 ChEMBL | P26639 | 6.90 ~125.9 nM | 407.4 Da LogP -1.15 TPSA 188.3 | 1 viol. | ✓ Clean |
C[C@@H](O)[C@H](N)C(=O)NS(=O)(=O)Oc1cccc2nn(-c3…
|
| 1B2 ChEMBL | A0A3F3IEK2 | 6.72 ~190.5 nM | 374.4 Da LogP 0.74 TPSA 138.2 | ✓ Ro5 | ✓ Clean |
C[C@H]([C@@H](C(=O)NS(=O)(=O)c1cccc(c1)c2ccc3c(…
|
| CHEMBL5176566 ChEMBL | A0A3F3IEK2 | 6.71 ~195.0 nM | 667.0 Da LogP 3.43 TPSA 168.0 | 1 viol. | ✓ Clean |
C[C@@H](O)[C@H](N)C(=O)N[C@@H](CNC(=O)CCn1cnc2c…
|
| CHEMBL2316962 ChEMBL | Q8ZDW5 | 6.36 ~436.5 nM | 385.9 Da LogP 1.86 TPSA 127.1 | ✓ Ro5 | ✓ Clean |
C[C@@H](O)[C@H](N)C(=O)NCc1cccc(-c2ccc3c(N)nc(C…
|
| CHEMBL5202947 ChEMBL | A0A3F3IEK2 | 6.32 ~478.6 nM | 694.0 Da LogP 3.08 TPSA 191.1 | 1 viol. | ✓ Clean |
C[C@@H](O)[C@H](N)C(=O)N[C@@H](CNC(=O)CCn1cnc2c…
|
| CHEMBL5203381 ChEMBL | A0A3F3IEK2 | 6.28 ~524.8 nM | 582.5 Da LogP 3.44 TPSA 139.3 | 1 viol. | ✓ Clean |
C[C@@H](O)[C@H](N)C(=O)N[C@@H](CNC(=O)CCn1cnc2c…
|
| CHEMBL5199866 ChEMBL | A0A3F3IEK2 | 6.26 ~549.5 nM | 566.0 Da LogP 2.93 TPSA 139.3 | 1 viol. | ✓ Clean |
C[C@@H](O)[C@H](N)C(=O)N[C@@H](CNC(=O)CCn1cnc2c…
|
| CHEMBL5205862 ChEMBL | A0A3F3IEK2 | 6.24 ~575.4 nM | 650.5 Da LogP 4.46 TPSA 139.3 | 1 viol. | ✓ Clean |
C[C@@H](O)[C@H](N)C(=O)N[C@@H](CNC(=O)CCn1cnc2c…
|
| CHEMBL3754066 ChEMBL | P26639 | — | 488.7 Da LogP 4.04 TPSA 133.6 | ✓ Ro5 | ✓ Clean |
C[C@@H]1C[C@H](C)C[C@H](C)[C@@H](O)CC(=O)O[C@H]…
|
| CHEMBL70590 ChEMBL | Q9D0R2 | — | 489.7 Da LogP 4.64 TPSA 127.9 | ✓ Ro5 | ✓ Clean |
C[C@@H]1C[C@H](C)C[C@H](C)[C@@H](O)CC(=O)O[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 |
|---|---|---|---|---|---|
| ZINC253665472 ZINC | 1.000 | 489.7 Da LogP 4.64 TPSA 127.9 | ✓ Ro5 | ✓ Clean |
C[C@@H]1C[C@H](C)[C@@H](O)CC(=O)O[C@H]([C@@H]2C…
|
| ZINC936069043 ZINC | 0.873 | 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…
|
| ZINC1083817667 ZINC | 0.828 | 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…
|
| ZINC936069053 ZINC | 0.828 | 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 | 0.815 | 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 | 0.815 | 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](…
|
| ZINC4830518 ZINC | 0.814 | 395.4 Da LogP -2.66 TPSA 211.7 | 2 viol. | ✓ Clean |
Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO)[C@@H](NC(=O)[C@…
|
| ZINC4830519 ZINC | 0.814 | 395.4 Da LogP -2.66 TPSA 211.7 | 2 viol. | ✓ Clean |
Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO)[C@@H](NC(=O)[C…
|
| ZINC4830520 ZINC | 0.814 | 395.4 Da LogP -2.66 TPSA 211.7 | 2 viol. | ✓ Clean |
Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO)[C@@H](NC(=O)[C@…
|
| ZINC4830521 ZINC | 0.814 | 395.4 Da LogP -2.66 TPSA 211.7 | 2 viol. | ✓ Clean |
Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO)[C@@H](NC(=O)[C…
|
| ZINC4824650 ZINC | 0.800 | 394.4 Da LogP -2.40 TPSA 200.5 | 2 viol. | ✓ Clean |
NCCCC[C@@H](N)C(=O)N[C@@H]1[C@H](CO)O[C@H](n2cn…
|
| ZINC4824652 ZINC | 0.800 | 394.4 Da LogP -2.40 TPSA 200.5 | 2 viol. | ✓ Clean |
NCCCC[C@@H](N)C(=O)N[C@@H]1[C@H](CO)O[C@@H](n2c…
|
| ZINC4824654 ZINC | 0.800 | 394.4 Da LogP -2.40 TPSA 200.4 | 2 viol. | ✓ Clean |
NCCCC[C@@H](N)C(=O)N[C@H]1[C@H](O)[C@@H](n2cnc3…
|
| ZINC4824655 ZINC | 0.800 | 394.4 Da LogP -2.40 TPSA 200.4 | 2 viol. | ✓ Clean |
NCCCC[C@@H](N)C(=O)N[C@H]1[C@H](O)[C@H](n2cnc3c…
|
| ZINC4824413 ZINC | 0.787 | 413.4 Da LogP -1.29 TPSA 174.4 | ✓ Ro5 | ✓ Clean |
Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO)[C@@H](NC(=O)[C@…
|
| ZINC4824417 ZINC | 0.787 | 413.4 Da LogP -1.29 TPSA 174.4 | ✓ Ro5 | ✓ Clean |
Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO)[C@@H](NC(=O)[C@…
|
| ZINC4824420 ZINC | 0.787 | 413.4 Da LogP -1.29 TPSA 174.4 | ✓ Ro5 | ✓ Clean |
Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO)[C@H](NC(=O)[C@@…
|
| ZINC4824422 ZINC | 0.787 | 413.4 Da LogP -1.29 TPSA 174.4 | ✓ Ro5 | ✓ Clean |
Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO)[C@H](NC(=O)[C@H…
|
| ZINC14967098 ZINC | 0.762 | 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 | 0.762 | 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 | 0.762 | 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 | 0.762 | 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…
|
| ZINC4830897 ZINC | 0.727 | 443.5 Da LogP -1.28 TPSA 183.7 | 1 viol. | ✓ Clean |
COc1ccc(C[C@H](N)C(=O)N[C@@H]2[C@H](CO)O[C@H](n…
|
| ZINC4830899 ZINC | 0.727 | 443.5 Da LogP -1.28 TPSA 183.7 | 1 viol. | ✓ Clean |
COc1ccc(C[C@@H](N)C(=O)N[C@@H]2[C@H](CO)O[C@H](…
|
| ZINC4830900 ZINC | 0.727 | 443.5 Da LogP -1.28 TPSA 183.7 | 1 viol. | ✓ Clean |
COc1ccc(C[C@H](N)C(=O)N[C@H]2[C@H](CO)O[C@H](n3…
|
| ZINC4830901 ZINC | 0.727 | 443.5 Da LogP -1.28 TPSA 183.7 | 1 viol. | ✓ Clean |
COc1ccc(C[C@@H](N)C(=O)N[C@H]2[C@H](CO)O[C@H](n…
|
| ZINC4830892 ZINC | 0.722 | 280.3 Da LogP -1.75 TPSA 131.3 | ✓ Ro5 | ✓ Clean |
CN[C@@H]1[C@H](CO)O[C@H](n2cnc3c(N)ncnc32)[C@@H…
|
| ZINC4830894 ZINC | 0.722 | 280.3 Da LogP -1.75 TPSA 131.3 | ✓ Ro5 | ✓ Clean |
CN[C@H]1[C@H](CO)O[C@H](n2cnc3c(N)ncnc32)[C@@H]…
|
| ZINC4830895 ZINC | 0.722 | 280.3 Da LogP -1.75 TPSA 131.3 | ✓ Ro5 | ✓ Clean |
CN[C@@H]1[C@@H](CO)O[C@H](n2cnc3c(N)ncnc32)[C@@…
|
| ZINC4830896 ZINC | 0.722 | 280.3 Da LogP -1.75 TPSA 131.3 | ✓ Ro5 | ✓ Clean |
CN[C@H]1[C@@H](CO)O[C@H](n2cnc3c(N)ncnc32)[C@@H…
|
| ZINC12405780 ZINC | 0.700 | 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 | 0.700 | 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 | 0.700 | 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 | 0.700 | 346.3 Da LogP -2.75 TPSA 188.7 | 1 viol. | ✓ Clean |
Nc1ncnc2c1ncn2[C@@H]1O[C@H](COS(N)(=O)=O)[C@H](…
|
| ZINC4825167 ZINC | 0.681 | 484.5 Da LogP -1.78 TPSA 203.5 | 2 viol. | ✓ Clean |
C[C@H](NC(=O)[C@H](N)Cc1ccccc1)C(=O)N[C@@H]1[C@…
|
| ZINC4825172 ZINC | 0.681 | 484.5 Da LogP -1.78 TPSA 203.5 | 2 viol. | ✓ Clean |
C[C@@H](NC(=O)[C@H](N)Cc1ccccc1)C(=O)N[C@@H]1[C…
|
| ZINC4825178 ZINC | 0.681 | 484.5 Da LogP -1.78 TPSA 203.5 | 2 viol. | ✓ Clean |
C[C@H](NC(=O)[C@H](N)Cc1ccccc1)C(=O)N[C@H]1[C@H…
|
| ZINC4825185 ZINC | 0.681 | 484.5 Da LogP -1.78 TPSA 203.5 | 2 viol. | ✓ Clean |
C[C@@H](NC(=O)[C@H](N)Cc1ccccc1)C(=O)N[C@H]1[C@…
|
| ZINC24951137 ZINC | 0.662 | 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…
|
| ZINC13488353 ZINC | 0.657 | 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@…
|
| ZINC31475423 ZINC | 0.657 | 434.3 Da LogP -2.99 TPSA 238.4 | 2 viol. | ✓ Clean |
Nc1ncnc2c1ncn2[C@H]1O[C@H](CO[P@@](=O)(O)OC(=O)…
|
| ZINC2390999 ZINC | 0.655 | 275.3 Da LogP -1.99 TPSA 172.8 | ✓ Ro5 | ✓ Clean |
NC(=O)CC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)O
|
| ZINC2047403 ZINC | 0.648 | 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 | 0.648 | 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 | 0.648 | 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 | 0.648 | 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 | 0.648 | 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 | 0.648 | 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 | 0.648 | 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 | 0.648 | 267.2 Da LogP -1.98 TPSA 139.5 | ✓ Ro5 | ✓ Clean |
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O
|
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.
Cross-references
External database identifiers for this protein, its structures, ligands, and metabolic reactions.
Sequence
Chemistry
ChEMBL
CHEMBL2311925
ChEMBL
CHEMBL2311926
ChEMBL
CHEMBL2311924
ChEMBL
CHEMBL2316966
ChEMBL
CHEMBL2311928
ChEMBL
CHEMBL2311927
ChEMBL
CHEMBL2311919
ChEMBL
CHEMBL2311917
ChEMBL
CHEMBL5169990
ChEMBL
CHEMBL2316967
ChEMBL
CHEMBL2311922
ChEMBL
CHEMBL2311929
ChEMBL
CHEMBL5405159
ChEMBL
CHEMBL2316963
ChEMBL
CHEMBL2316960
ChEMBL
CHEMBL5204569
ChEMBL
CHEMBL2311923
ChEMBL
CHEMBL5430875
ChEMBL
CHEMBL5424310
ChEMBL
1B2
ChEMBL
CHEMBL5176566
ChEMBL
CHEMBL2316962
ChEMBL
CHEMBL5202947
ChEMBL
CHEMBL5203381
ChEMBL
CHEMBL5199866
ChEMBL
CHEMBL5205862
ChEMBL
CHEMBL3754066
ChEMBL
CHEMBL70590