Length
277
Pocket druggability (P2Rank · AlphaFold DB model)
0.755
Direct ligand evidence
0
115 total records
Functional annotation
1 EC
7 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
No similar human protein detected
The current BLAST sequence screen did not find a significant human match, lowering apparent off-target risk.
Core gene across strains
Marked as conserved by both pan-genome tools: Roary and CoreCruncher.
Second pocket predictor agrees
P2Rank predicted binding-site probability 0.76.
Structure available
AlphaFold DB model + ColabFold model
Review the complete evidence below
Risks to review
Microbiome similarity
479 of 4744 screened genomes (10.1%) have a significant similarity hit. This target also has a predicted binding pocket (P2Rank 0.76) — check the ligand evidence before deprioritizing on off-target risk alone.
Best pocket may be a modeling artifact
FPocket selected-pocket score 0.69, but this pocket's geometry is unusually large/diffuse compared to this protein's other predicted pockets — may reflect a low-confidence or disordered model region rather than a real cavity.
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
- No hit
- Gut microbiome similarity
- 10.1% of screened genomes Lower prevalence suggests narrower overlap with the screened gut microbiome.
Essentiality
- Essential (DEG)
- N
- DEG identity (%)
- 31.193 Higher values support similarity to known essential genes.
Structure confidence
- ColabFold pLDDT
- 97.65 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)
0.755
Druggability (FPocket)
0.69
ColabFold model
Core conservation
Conserved core gene
Gut microbiome
479 / 4744
genomes with a hit
Sequence
Primary amino-acid sequence viewer.
MSASGGLANAAIRAAEIEATAFALFTKNQRQWRAAPLSDETIAEFKAACEKYHFGSGQILPHDSYLINLGHPVEEALEKSRDAFIDEMTRCQQLGLTLLNFHPGSHLQQIPEEECLARIAESINIALAKTEGVTAVIENTAGQGSNLGFKFEHLAAIIDGVKDKSRVGVCIDTCHAFAAGYDLRSAEACEKTFAAFERIVGFQYLRGMHLNDAKSAFGSRVDRHHSLGEGNIGHDCFSWIMQDSRFDGIPLILETINPDIWAEEIAWLRAQQIAEVA
Functional annotations
Enzyme classification and Gene Ontology terms linked to this protein.
1 EC
7 GO
Subcellular localization
- Localization
- Cytoplasmic
Enzyme Commission (EC)
1Gene Ontology (GO)
7- GO:0008270 Binding to a zinc ion (Zn).
- GO:0006281 The process of restoring DNA after damage. Genomes are subject to damage by chemical and physical agents in the environment (e.g. UV and ionizing radiations, chemical mutagens, fungal and bacterial toxins, etc.) and by free radicals or alkylating agents endogenously generated in metabolism. DNA is also damaged because of errors during its replication. A variety of different DNA repair pathways have been reported that include direct reversal, base excision repair, nucleotide excision repair, photoreactivation, bypass, double-strand break repair pathway, and mismatch repair pathway.
- GO:0003677 Any molecular function by which a gene product interacts selectively and non-covalently with DNA (deoxyribonucleic acid).
- GO:0008833 Catalysis of the endonucleolytic cleavage to 5'-phosphooligonucleotide end-products.
- GO:0003906 Catalysis of the cleavage of the C-O-P bond in the AP site created when DNA glycosylase removes a damaged base, involved in the DNA base excision repair pathway (BER).
- GO:0008081 Catalysis of the hydrolysis of a phosphodiester to give a phosphomonoester and a free hydroxyl group.
- GO:0006284 In base excision repair, an altered base is removed by a DNA glycosylase enzyme, followed by excision of the resulting sugar phosphate. The small gap left in the DNA helix is filled in by the sequential action of DNA polymerase and DNA ligase.
Sequence domains and features
Domain and signature matches imported from InterPro and related databases.
24 records
Show feature table
| Start | End | DB | Term | Name |
|---|---|---|---|---|
| 13 | 270 | Pfam | PF01261 | Xylose isomerase-like TIM barrel |
| 13 | 270 | InterPro | IPR013022 | Xylose isomerase-like, TIM barrel domain |
| 168 | 175 | ProSitePatterns | PS00730 | AP endonucleases family 2 signature 2. |
| 168 | 175 | InterPro | IPR018246 | AP endonuclease 2, zinc binding site |
| 62 | 70 | ProSitePatterns | PS00729 | AP endonucleases family 2 signature 1. |
| 62 | 70 | InterPro | IPR018246 | AP endonuclease 2, zinc binding site |
| 1 | 272 | SMART | SM00518 | ap2real3 |
| 1 | 272 | InterPro | IPR001719 | AP endonuclease 2 |
| 1 | 273 | ProSiteProfiles | PS51432 | AP endonucleases family 2 profile. |
| 1 | 273 | InterPro | IPR001719 | AP endonuclease 2 |
| 1 | 277 | FunFam | G3DSA:3.20.20.150:FF:000001 | Probable endonuclease 4 |
| 2 | 270 | SUPERFAMILY | SSF51658 | Xylose isomerase-like |
| 2 | 270 | InterPro | IPR036237 | Xylose isomerase-like superfamily |
| 2 | 272 | Hamap | MF_00152 | Probable endonuclease 4 [nfo]. |
| 2 | 272 | InterPro | IPR001719 | AP endonuclease 2 |
| 1 | 269 | NCBIfam | TIGR00587 | deoxyribonuclease IV |
| 1 | 269 | InterPro | IPR001719 | AP endonuclease 2 |
| 208 | 224 | ProSitePatterns | PS00731 | AP endonucleases family 2 signature 3. |
| 208 | 224 | InterPro | IPR018246 | AP endonuclease 2, zinc binding site |
| 2 | 269 | CDD | cd00019 | AP2Ec |
| 2 | 269 | InterPro | IPR001719 | AP endonuclease 2 |
| 1 | 270 | PANTHER | PTHR21445 | ENDONUCLEASE IV ENDODEOXYRIBONUCLEASE IV |
| 1 | 270 | InterPro | IPR001719 | AP endonuclease 2 |
| 1 | 277 | Gene3D | G3DSA:3.20.20.150 | - |
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
0.755
Surrounding area
Pocket 2
P2Rank #2
0.516
Likely same site as FPocket 1
3.1 Å
17 shared residues
100% of smaller site
Show in viewer
Surrounding area
Pocket 3
P2Rank #3
0.027
Surrounding area
Pocket 4
P2Rank #4
0.003
Surrounding area
Binding pockets · FPocket
Druggability (FPocket): high ≥ 0.7 · medium 0.4–0.69 · low < 0.4
Pocket 1
FPocket #1
0.69
Unusual size
Likely same site as P2Rank 2
3.1 Å
17 shared residues
100% of smaller site
Show in viewer
Surrounding area
Residue sets
UniProt: Binding site:102-102
UniProt: Binding site:138-138
UniProt: Binding site:172-172
UniProt: Binding site:175-175
UniProt: Binding site:209-209
UniProt: Binding site:222-222
UniProt: Binding site:224-224
UniProt: Binding site:254-254
UniProt: Binding site:62-62
Binding pockets · P2Rank
Druggability (P2Rank): high ≥ 0.5 · medium 0.2–0.49 · low < 0.2
Pocket 1
P2Rank #1
0.857
Surrounding area
Pocket 2
P2Rank #2
0.325
Likely same site as FPocket 1
1.9 Å
17 shared residues
100% of smaller site
Show in viewer
Surrounding area
Pocket 3
P2Rank #3
0.006
Surrounding area
Binding pockets · FPocket
Druggability (FPocket): high ≥ 0.7 · medium 0.4–0.69 · low < 0.4
Pocket 1
FPocket #1
0.443
Unusual size
Likely same site as P2Rank 2
1.9 Å
17 shared residues
100% of smaller site
Show in viewer
Surrounding area
Residue sets
UniProt: Binding site:102-102
UniProt: Binding site:138-138
UniProt: Binding site:172-172
UniProt: Binding site:175-175
UniProt: Binding site:209-209
UniProt: Binding site:222-222
UniProt: Binding site:224-224
UniProt: Binding site:254-254
UniProt: Binding site:62-62
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_A0A0H3GQY5
|
AlphaFold DB | — | — | full sequence | — | Viewing |
|
ColabFold
VK055_4925
|
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.
115 records
Chemistry signal
Structural and bioactivity evidence are both available for this target.
Direct evidence
0
same-protein records
Transferred evidence
65
records from similar proteins
Structural ligands
1
0 loaded crystals
Measured bioactivity
64
direct and transferred ChEMBL records
Proposed compounds
50
similarity-based ZINC candidates
Best available ligand signal
CAC
PDB via homolog
137.0 Da · LogP -0.52 · TPSA 40.1
Open 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.
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 |
|---|---|---|---|---|---|---|
| CHEMBL1200993 ChEMBL | P0A6C1 | 8.55 ~2.8 nM | 891.5 Da LogP -3.54 TPSA 27.7 | 1 viol. | ✓ Clean |
CC[N+](CC)(CC)CCOc1cccc(OCC[N+](CC)(CC)CC)c1OCC…
|
| CHEMBL1333622 ChEMBL | P0A6C1 | 8.55 ~2.8 nM | 407.5 Da LogP 0.96 TPSA 138.5 | ✓ Ro5 | ✓ Clean |
CN1CCC23CCCC[C@H]2C1Cc1ccc(O)cc13.O=C(O)C(O)C(O…
|
| CHEMBL1556000 ChEMBL | P0A6C1 | 8.55 ~2.8 nM | 432.5 Da LogP 0.21 TPSA 154.3 | ✓ Ro5 | ✓ Clean |
CC(C)(C)NCC(O)COc1nsnc1N1CCOCC1.O=C(O)/C=C\C(=O…
|
| XAC ChEMBL | P0A6C1 | 8.55 ~2.8 nM | 428.5 Da LogP 0.83 TPSA 137.0 | ✓ Ro5 | ✓ Clean |
CCCN1c2c([nH]c(n2)c3ccc(cc3)OCC(=O)NCCN)C(=O)N(…
|
| CHEMBL12831 ChEMBL | P0A6C1 | 8.15 ~7.1 nM | 240.3 Da LogP 1.49 TPSA 59.3 | ✓ Ro5 | ✓ Clean |
O=C1CCC(c2ccc(-n3ccnc3)cc2)=NN1
|
| CHEMBL1256914 ChEMBL | P0A6C1 | 7.95 ~11.2 nM | 423.3 Da LogP 1.33 TPSA 9.2 | ✓ Ro5 | ✓ Clean |
CC(COc1ccc(/C=C/c2ccccc2)cc1)[N+](C)(C)C.[I-]
|
| CHEMBL420060 ChEMBL | P0A6C1 | 7.80 ~15.8 nM | 401.5 Da LogP 1.03 TPSA 71.7 | ✓ Ro5 | ✓ Clean |
COc1ccccc1N1CCN(CCCNc2c(C)c(=O)n(C)c(=O)n2C)CC1
|
| CHEMBL397209 ChEMBL | P0A6C1 | 7.75 ~17.8 nM | 161.1 Da LogP 0.76 TPSA 49.3 | ✓ Ro5 | ✓ Clean |
CP(=O)(O)C1=CCNCC1
|
| CHEMBL47814 ChEMBL | P0A6C1 | 7.75 ~17.8 nM | 318.2 Da LogP -1.41 TPSA 3.2 | ✓ Ro5 | ✓ Clean |
C[N+]1(C)CCN(c2ccccc2)CC1.[I-]
|
| CHEMBL1480516 ChEMBL | P0A6C1 | 7.65 ~22.4 nM | 340.5 Da LogP 2.93 TPSA 51.4 | ✓ Ro5 | ✓ Clean |
CCN(CC)C(=O)N[C@@H]1C[C@@H]2c3cccc4[nH]cc(c34)C…
|
| CHEMBL1257002 ChEMBL | P0A6C1 | 7.60 ~25.1 nM | 390.2 Da LogP 4.68 TPSA 16.1 | ✓ Ro5 | ✓ Clean |
CN(C)C/C=C(/c1ccc(Br)cc1)c1cccnc1.Cl.Cl
|
| CHEMBL1280 ChEMBL | P0A6C1 | 7.55 ~28.2 nM | 491.1 Da LogP 5.51 TPSA 64.0 | 1 viol. | ✓ Clean |
COc1ccc(CCN(C)CCCC(C#N)(c2ccc(OC)c(OC)c2)C(C)C)…
|
| CHEMBL1256647 ChEMBL | P0A6C1 | 7.45 ~35.5 nM | 386.0 Da LogP 4.60 TPSA 23.5 | ✓ Ro5 | ✓ Clean |
Cl.O[Si](CCCN1CCCCC1)(c1ccc(F)cc1)C1CCCCC1
|
| CHEMBL70880 ChEMBL | P0A6C1 | 7.35 ~44.7 nM | 371.4 Da LogP 4.34 TPSA 89.0 | ✓ Ro5 | ✓ Clean |
COc1ccccc1NC(=O)Nc1nc(-c2cccnc2)nc2ccccc12
|
| CHEMBL1256701 ChEMBL | P0A6C1 | 7.05 ~89.1 nM | 474.4 Da LogP 3.47 TPSA 53.1 | ✓ Ro5 | ✓ Clean |
Br.COc1ccccc1N1CCN(CCCCN2C(=O)c3ccccc3C2=O)CC1
|
| CHEMBL6067653 ChEMBL | P0A6C1 | 7.05 ~89.1 nM | 405.8 Da LogP 4.82 TPSA 23.6 | ✓ Ro5 | ✓ Clean |
CN(C(=O)Cc1ccc(Cl)c(Cl)c1)C1CCCCC1N1CCCC1.Cl
|
| CHEMBL1256716 ChEMBL | P0A6C1 | 7.00 ~100.0 nM | 423.9 Da LogP 1.14 TPSA 71.7 | ✓ Ro5 | ✓ Clean |
COc1ccccc1N1CCN(CCCNc2cc(=O)n(C)c(=O)n2C)CC1.Cl
|
| CHEMBL817 ChEMBL | P0A6C1 | 6.95 ~112.2 nM | 311.4 Da LogP 1.77 TPSA 78.5 | ✓ Ro5 | ✓ Clean |
Cc1ccc(S(=O)(=O)NC(=O)NN2CCCCCC2)cc1
|
| CHEMBL1256839 ChEMBL | P0A6C1 | 6.90 ~125.9 nM | 395.9 Da LogP 3.86 TPSA 40.2 | ✓ Ro5 | ✓ Clean |
COc1ccc(CCN(C)CCc2ccc(OC)c(OC)c2)cc1OC.Cl
|
| CHEMBL1436121 ChEMBL | P0A6C1 | 6.90 ~125.9 nM | 286.7 Da LogP 2.29 TPSA 73.9 | ✓ Ro5 | ✓ Clean |
Cc1[nH]c(=O)c(C#N)cc1-c1ccc2nccn2c1.Cl
|
| CHEMBL333985 ChEMBL | P0A6C1 | 6.85 ~141.3 nM | 304.3 Da LogP 3.84 TPSA 51.2 | ✓ Ro5 | ✓ Clean |
OCc1ccc(-c2nn(Cc3ccccc3)c3ccccc23)o1
|
| CHEMBL1596271 ChEMBL | P0A6C1 | 6.75 ~177.8 nM | 234.2 Da LogP -1.49 TPSA 90.0 | ✓ Ro5 | ✓ Clean |
N=S(=O)([O-])Cc1noc2ccccc12.[Na+]
|
| CHEMBL28079 ChEMBL | P0A6C1 | 6.70 ~199.5 nM | 271.3 Da LogP 1.50 TPSA 96.5 | ✓ Ro5 | ✓ Clean |
CCCOc1ccccc1-c1nc2[nH]nnc2c(=O)[nH]1
|
| CHEMBL1453308 ChEMBL | P0A6C1 | 6.65 ~223.9 nM | 232.6 Da LogP 1.09 TPSA 94.8 | ✓ Ro5 | ✓ Clean |
CC(C)(CCP(=O)(O)O)C(=O)O.Cl
|
| CHEMBL89598 ChEMBL | P0A6C1 | 6.65 ~223.9 nM | 129.2 Da LogP 0.36 TPSA 63.3 | ✓ Ro5 | ✓ Clean |
C=CC(N)CCC(=O)O
|
| IBP ChEMBL | P0A6C1 | 6.60 ~251.2 nM | 206.3 Da LogP 3.07 TPSA 37.3 | ✓ Ro5 | ✓ Clean |
CC(C)Cc1ccc(cc1)[C@H](C)C(=O)O
|
| CHEMBL1256693 ChEMBL | P0A6C1 | 6.55 ~281.8 nM | 349.4 Da LogP 3.65 TPSA 32.5 | ✓ Ro5 | Alert |
Nc1ccc(CCN2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1
|
| CHEMBL1256665 ChEMBL | P0A6C1 | 6.50 ~316.2 nM | 423.9 Da LogP 1.48 TPSA 103.0 | ✓ Ro5 | ✓ Clean |
COc1cc2nc(N3CCN(C(=O)C4CCCO4)CC3)nc(N)c2cc1OC.Cl
|
| CHEMBL1256671 ChEMBL | P0A6C1 | 6.50 ~316.2 nM | 325.8 Da LogP 2.86 TPSA 81.4 | ✓ Ro5 | ✓ Clean |
CCOC(=O)c1cnc2c(cnn2CC)c1NN=C(C)C.Cl
|
| CHEMBL1529009 ChEMBL | P0A6C1 | 6.50 ~316.2 nM | 613.7 Da LogP 4.59 TPSA 186.6 | 1 viol. | ✓ Clean |
O=C(O)/C=C\C(=O)O.O=C(O)/C=C\C(=O)O.c1cc(CN2CCC…
|
| CHEMBL2374062 ChEMBL | P0A6C1 | 6.50 ~316.2 nM | 602.6 Da LogP -0.93 TPSA 190.9 | 2 viol. | ✓ Clean |
C=C(C)[C@@H]1C2OC(=O)C1[C@]1(O)C[C@H]3O[C@]34C(…
|
| CHEMBL309176 ChEMBL | P0A6C1 | 6.50 ~316.2 nM | 246.3 Da LogP 1.38 TPSA 40.6 | ✓ Ro5 | ✓ Clean |
CCC(=O)N1CCN(C(=O)c2ccccc2)CC1
|
| PAE ChEMBL | P0A6C1 | 6.45 ~354.8 nM | 140.0 Da LogP -0.75 TPSA 94.8 | ✓ Ro5 | ✓ Clean |
C(C(=O)O)P(=O)(O)O
|
| CHEMBL1200948 ChEMBL | P0A6C1 | 6.40 ~398.1 nM | 410.5 Da LogP 3.83 TPSA 81.1 | ✓ Ro5 | ✓ Clean |
CC(CN(C)C)CN1c2ccccc2CCc2ccccc21.O=C(O)/C=C\C(=…
|
| CHEMBL1255748 ChEMBL | P0A6C1 | 6.35 ~446.7 nM | 357.6 Da LogP 2.62 TPSA 44.5 | ✓ Ro5 | ✓ Clean |
COc1cc(CC(C)N)c(OC)cc1I.Cl
|
| CHEMBL1450620 ChEMBL | P0A6C1 | 6.35 ~446.7 nM | 501.3 Da LogP 0.69 TPSA 181.6 | 2 viol. | ✓ Clean |
CN(C)C1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)…
|
| CHEMBL404954 ChEMBL | P0A6C1 | 6.35 ~446.7 nM | 266.5 Da LogP -0.34 TPSA 9.2 | ✓ Ro5 | ✓ Clean |
S=C([S-])OC1CC2CC1C1CCCC21.[K+]
|
| P99 ChEMBL | P0A6C1 | 6.30 ~501.2 nM | 402.4 Da LogP 1.90 TPSA 98.5 | ✓ Ro5 | ✓ Clean |
c1ccc(cc1)S(=O)(=O)NCCSc2cc(c(c(c2)F)OCC(=O)N)F
|
| CHEMBL1200330 ChEMBL | P0A6C1 | 6.25 ~562.3 nM | 244.7 Da LogP 1.58 TPSA 44.1 | ✓ Ro5 | ✓ Clean |
CC[C@@H]1C(=O)OC[C@@H]1Cc1cncn1C.Cl
|
| CHEMBL1256131 ChEMBL | P0A6C1 | 6.20 ~631.0 nM | 294.2 Da LogP 2.25 TPSA 38.8 | ✓ Ro5 | ✓ Clean |
CN(C)CCOC(=O)COc1ccc(Cl)cc1.Cl
|
| CHEMBL1256390 ChEMBL | P0A6C1 | 6.20 ~631.0 nM | 277.2 Da LogP 0.60 TPSA 112.0 | ✓ Ro5 | ✓ Clean |
O=C(O)CC[C@@H](C(=O)O)N1C(=O)c2ccccc2C1=O
|
| CHEMBL1256472 ChEMBL | P0A6C1 | 6.20 ~631.0 nM | 279.7 Da LogP -2.14 TPSA 130.8 | ✓ Ro5 | ✓ Clean |
Cl.Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(…
|
| CHEMBL129795 ChEMBL | P0A6C1 | 6.20 ~631.0 nM | 256.3 Da LogP 2.70 TPSA 77.8 | ✓ Ro5 | ✓ Clean |
O=C(/C=C/c1ccc(O)cc1)c1ccc(O)cc1O
|
| CHEMBL1499 ChEMBL | P0A6C1 | 6.20 ~631.0 nM | 360.5 Da LogP 1.99 TPSA 91.7 | ✓ Ro5 | Alert |
C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2C(=O)C[C@@]2(…
|
| CHEMBL182461 ChEMBL | P0A6C1 | 6.20 ~631.0 nM | 176.2 Da LogP -1.80 TPSA 134.4 | ✓ Ro5 | ✓ Clean |
N=C(N)NOCCC(N)C(=O)O
|
| CHEMBL2146143 ChEMBL | P0A6C1 | 6.20 ~631.0 nM | 384.3 Da LogP -0.92 TPSA 46.5 | ✓ Ro5 | ✓ Clean |
C[N+]1(C)[C@@H]2CC[C@H]1C[C@@H](OC(=O)C(CO)c1cc…
|
| CHEMBL293927 ChEMBL | P0A6C1 | 6.20 ~631.0 nM | 398.3 Da LogP -1.93 TPSA 59.1 | ✓ Ro5 | ✓ Clean |
C[N+]1(C)C2CC(OC(=O)C(CO)c3ccccc3)CC1C1OC12.[Br…
|
| CHEMBL64119 ChEMBL | P0A6C1 | 6.20 ~631.0 nM | 455.6 Da LogP 3.68 TPSA 103.2 | ✓ Ro5 | ✓ Clean |
CC(C)Oc1cccnc1N(C)C1CCN(Cc2ccccc2)CC1.O=C(O)/C=…
|
| CHEMBL1200604 ChEMBL | P0A6C1 | 6.15 ~707.9 nM | 284.4 Da LogP 2.21 TPSA 53.4 | ✓ Ro5 | ✓ Clean |
CCN(Cc1ccncc1)C(=O)C(CO)c1ccccc1
|
| CHEMBL75124 ChEMBL | P0A6C1 | 6.15 ~707.9 nM | 293.4 Da LogP 3.77 TPSA 58.6 | ✓ Ro5 | ✓ Clean |
CCCCCCCCC(=O)NCc1ccc(O)c(OC)c1
|
| CHEMBL780 ChEMBL | P0A6C1 | 6.15 ~707.9 nM | 393.3 Da LogP -2.68 TPSA 196.2 | ✓ Ro5 | ✓ Clean |
O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)O
|
| QU4 ChEMBL | P0A6C1 | 6.15 ~707.9 nM | 422.3 Da LogP 2.45 TPSA 169.4 | ✓ Ro5 | ✓ Clean |
c1cc(c(cc1C(=C2C=CC(=O)C(=C2)C(=O)O)c3ccc(c(c3)…
|
| CHEMBL1256400 ChEMBL | P0A6C1 | 6.10 ~794.3 nM | 280.8 Da LogP 3.57 TPSA 24.4 | ✓ Ro5 | ✓ Clean |
Cc1cc(C(C)(C)C)cc(C)c1CC1=NCCN1.Cl
|
| CHEMBL1256479 ChEMBL | P0A6C1 | 6.10 ~794.3 nM | 184.1 Da LogP -3.31 TPSA 20.2 | ✓ Ro5 | ✓ Clean |
C[N+](C)(C)CCO.[Br-]
|
| CHEMBL23957 ChEMBL | P0A6C1 | 6.10 ~794.3 nM | 322.2 Da LogP -2.68 TPSA 20.3 | ✓ Ro5 | ✓ Clean |
C[N+](C)(C)CC#CCN1CCCC1=O.[I-]
|
| B43 ChEMBL | P0A6C1 | 6.05 ~891.3 nM | 370.5 Da LogP 5.59 TPSA 66.0 | 1 viol. | ✓ Clean |
c1ccc(cc1)Oc2ccc(cc2)c3cn(c4c3c(ncn4)N)C5CCCC5
|
| CHEMBL1256186 ChEMBL | P0A6C1 | 6.05 ~891.3 nM | 726.9 Da LogP 4.92 TPSA 147.5 | 1 viol. | ✓ Clean |
C[C@]12C=CC(=O)C=C1CC[C@@H]1C2=CC[C@]2(C)[C@@H]…
|
| CHEMBL134342 ChEMBL | P0A6C1 | 6.05 ~891.3 nM | 206.3 Da LogP 2.79 TPSA 37.3 | ✓ Ro5 | ✓ Clean |
O=C(O)CCCC[C@@H]1CCSS1
|
| CHEMBL448864 ChEMBL | P0A6C1 | 6.05 ~891.3 nM | 102.1 Da LogP -1.62 TPSA 64.3 | ✓ Ro5 | ✓ Clean |
N[C@H]1CONC1=O
|
| CHEMBL806 ChEMBL | P0A6C1 | 6.05 ~891.3 nM | 276.2 Da LogP 3.21 TPSA 72.2 | ✓ Ro5 | ✓ Clean |
CC(C)C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1
|
| TOP ChEMBL | P0A6C1 | 6.05 ~891.3 nM | 290.3 Da LogP 1.26 TPSA 105.5 | ✓ Ro5 | ✓ Clean |
COc1cc(cc(c1OC)OC)Cc2cnc(nc2N)N
|
| CHEMBL1255654 ChEMBL | P0A6C1 | 6.00 ~1.0 µM | 300.8 Da LogP 3.04 TPSA 41.6 | ✓ Ro5 | ✓ Clean |
CCCCNc1ccc(C(=O)OCCN(C)C)cc1.Cl
|
| CHEMBL1256924 ChEMBL | P0A6C1 | 6.00 ~1.0 µM | 538.6 Da LogP 3.54 TPSA 123.5 | 1 viol. | ✓ Clean |
COc1ccccc1N1CCN(CCN(C(=O)C2CCCCC2)c2ccccn2)CC1.…
|
| CHEMBL1440857 ChEMBL | P0A6C1 | 6.00 ~1.0 µM | 588.6 Da LogP 1.69 TPSA 160.8 | 2 viol. | ✓ Clean |
COc1cc([C@@H]2c3cc4c(cc3[C@@H](O[C@@H]3O[C@@H]5…
|
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 |
|---|---|---|---|---|---|
| ZINC113398 ZINC | 1.000 | 206.3 Da LogP 3.07 TPSA 37.3 | ✓ Ro5 | ✓ Clean |
CC(C)Cc1ccc([C@@H](C)C(=O)O)cc1
|
| ZINC13520477 ZINC | 1.000 | 360.5 Da LogP 1.99 TPSA 91.7 | ✓ Ro5 | Alert |
C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2C(=O)C[C@]2(C…
|
| ZINC1492386 ZINC | 1.000 | 304.3 Da LogP 3.84 TPSA 51.2 | ✓ Ro5 | ✓ Clean |
OCc1ccc(-c2nn(Cc3ccccc3)c3ccccc23)o1
|
| ZINC1553 ZINC | 1.000 | 240.3 Da LogP 1.49 TPSA 59.3 | ✓ Ro5 | ✓ Clean |
O=C1CCC(c2ccc(-n3ccnc3)cc2)=NN1
|
| ZINC1619831 ZINC | 1.000 | 349.4 Da LogP 3.65 TPSA 32.5 | ✓ Ro5 | Alert |
Nc1ccc(CCN2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1
|
| ZINC1627290 ZINC | 1.000 | 265.4 Da LogP 2.99 TPSA 58.6 | ✓ Ro5 | ✓ Clean |
CCCCCCC(=O)NCc1ccc(O)c(OC)c1
|
| ZINC1697652 ZINC | 1.000 | 293.4 Da LogP 3.77 TPSA 58.6 | ✓ Ro5 | ✓ Clean |
CCCCCCCCC(=O)NCc1ccc(O)c(OC)c1
|
| ZINC1857626810 ZINC | 1.000 | 256.3 Da LogP 2.70 TPSA 77.8 | ✓ Ro5 | ✓ Clean |
O=C(C=Cc1ccc(O)cc1)c1ccc(O)cc1O
|
| ZINC2012436 ZINC | 1.000 | 401.5 Da LogP 1.03 TPSA 71.7 | ✓ Ro5 | ✓ Clean |
COc1ccccc1N1CCN(CCCNc2c(C)c(=O)n(C)c(=O)n2C)CC1
|
| ZINC239159516 ZINC | 1.000 | 360.5 Da LogP 1.99 TPSA 91.7 | ✓ Ro5 | Alert |
C[C@]12CC(=O)[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C…
|
| ZINC253497629 ZINC | 1.000 | 360.5 Da LogP 1.99 TPSA 91.7 | ✓ Ro5 | Alert |
C[C@@]12CCC(=O)C=C1CC[C@H]1[C@H]2C(=O)C[C@@]2(C…
|
| ZINC2541692 ZINC | 1.000 | 402.4 Da LogP 1.90 TPSA 98.5 | ✓ Ro5 | ✓ Clean |
NC(=O)COc1c(F)cc(SCCNS(=O)(=O)c2ccccc2)cc1F
|
| ZINC257373045 ZINC | 1.000 | 360.5 Da LogP 1.99 TPSA 91.7 | ✓ Ro5 | Alert |
C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C…
|
| ZINC2647 ZINC | 1.000 | 206.3 Da LogP 3.07 TPSA 37.3 | ✓ Ro5 | ✓ Clean |
CC(C)Cc1ccc([C@H](C)C(=O)O)cc1
|
| ZINC36372454 ZINC | 1.000 | 360.5 Da LogP 1.99 TPSA 91.7 | ✓ Ro5 | Alert |
C[C@]12CCC(=O)C=C1CC[C@H]1[C@H]2C(=O)C[C@]2(C)[…
|
| ZINC3811327 ZINC | 1.000 | 340.5 Da LogP 2.93 TPSA 51.4 | ✓ Ro5 | ✓ Clean |
CCN(CC)C(=O)N[C@H]1C[C@@H]2c3cccc4[nH]cc(c34)C[…
|
| ZINC3812944 ZINC | 1.000 | 276.2 Da LogP 3.21 TPSA 72.2 | ✓ Ro5 | ✓ Clean |
CC(C)C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1
|
| ZINC3830600 ZINC | 1.000 | 360.5 Da LogP 1.99 TPSA 91.7 | ✓ Ro5 | Alert |
C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2C(=O)C[C@]2(C…
|
| ZINC3833863 ZINC | 1.000 | 422.3 Da LogP 2.45 TPSA 169.4 | ✓ Ro5 | ✓ Clean |
O=C(O)C1=CC(=C(c2ccc(O)c(C(=O)O)c2)c2ccc(O)c(C(…
|
| ZINC3869607 ZINC | 1.000 | 256.3 Da LogP 2.70 TPSA 77.8 | ✓ Ro5 | ✓ Clean |
O=C(/C=C\c1ccc(O)cc1)c1ccc(O)cc1O
|
| ZINC3869608 ZINC | 1.000 | 256.3 Da LogP 2.70 TPSA 77.8 | ✓ Ro5 | ✓ Clean |
O=C(/C=C/c1ccc(O)cc1)c1ccc(O)cc1O
|
| ZINC3984048 ZINC | 1.000 | 360.5 Da LogP 1.99 TPSA 91.7 | ✓ Ro5 | Alert |
C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C…
|
| ZINC3984050 ZINC | 1.000 | 360.5 Da LogP 1.99 TPSA 91.7 | ✓ Ro5 | Alert |
C[C@]12CC(=O)[C@@H]3[C@@H](CCC4=CC(=O)CC[C@@]43…
|
| ZINC3984051 ZINC | 1.000 | 360.5 Da LogP 1.99 TPSA 91.7 | ✓ Ro5 | Alert |
C[C@]12CC(=O)[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C…
|
| ZINC4083557 ZINC | 1.000 | 360.5 Da LogP 1.99 TPSA 91.7 | ✓ Ro5 | Alert |
C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C…
|
| ZINC43284710 ZINC | 1.000 | 279.4 Da LogP 3.38 TPSA 58.6 | ✓ Ro5 | ✓ Clean |
CCCCCCCC(=O)NCc1ccc(O)c(OC)c1
|
| ZINC43284768 ZINC | 1.000 | 307.4 Da LogP 4.16 TPSA 58.6 | ✓ Ro5 | ✓ Clean |
CCCCCCCCCC(=O)NCc1ccc(O)c(OC)c1
|
| ZINC4340274 ZINC | 1.000 | 360.5 Da LogP 1.99 TPSA 91.7 | ✓ Ro5 | Alert |
C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C…
|
| ZINC44963037 ZINC | 1.000 | 360.5 Da LogP 1.99 TPSA 91.7 | ✓ Ro5 | Alert |
C[C@]12CC(=O)[C@@H]3[C@@H](CCC4=CC(=O)CC[C@@]43…
|
| ZINC4535851 ZINC | 1.000 | 360.5 Da LogP 1.99 TPSA 91.7 | ✓ Ro5 | Alert |
C[C@@]12CCC(=O)C=C1CC[C@H]1[C@H]2C(=O)C[C@]2(C)…
|
| ZINC602599 ZINC | 1.000 | 371.4 Da LogP 4.34 TPSA 89.0 | ✓ Ro5 | ✓ Clean |
COc1ccccc1NC(=O)Nc1nc(-c2cccnc2)nc2ccccc12
|
| ZINC6627681 ZINC | 1.000 | 290.3 Da LogP 1.26 TPSA 105.5 | ✓ Ro5 | ✓ Clean |
COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC
|
| ZINC8580666 ZINC | 1.000 | 360.5 Da LogP 1.99 TPSA 91.7 | ✓ Ro5 | Alert |
C[C@]12CC(=O)[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C…
|
| ZINC9210767 ZINC | 1.000 | 428.5 Da LogP 0.83 TPSA 137.0 | ✓ Ro5 | ✓ Clean |
CCCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)NCCN)cc3)nc2n(C…
|
| ZINC100036924 ZINC | 0.983 | 464.9 Da LogP 0.26 TPSA 181.6 | 1 viol. | ✓ Clean |
CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3…
|
| ZINC13719765 ZINC | 0.983 | 464.9 Da LogP 0.26 TPSA 181.6 | 1 viol. | ✓ Clean |
CN(C)[C@H]1C(O)=C(C(N)=O)C(=O)[C@]2(O)C(O)=C3C(…
|
| ZINC13719774 ZINC | 0.983 | 464.9 Da LogP 0.26 TPSA 181.6 | 1 viol. | ✓ Clean |
CN(C)[C@H]1C(O)=C(C(N)=O)C(=O)[C@]2(O)C(O)=C3C(…
|
| ZINC13783337 ZINC | 0.983 | 464.9 Da LogP 0.26 TPSA 181.6 | 1 viol. | ✓ Clean |
CN(C)[C@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C…
|
| ZINC1530610 ZINC | 0.983 | 464.9 Da LogP 0.26 TPSA 181.6 | 1 viol. | ✓ Clean |
CN(C)[C@H]1C(O)=C(C(N)=O)C(=O)[C@]2(O)C(O)=C3C(…
|
| ZINC4533483 ZINC | 0.983 | 464.9 Da LogP 0.26 TPSA 181.6 | 1 viol. | ✓ Clean |
CN(C)[C@H]1C(O)=C(C(N)=O)C(=O)[C@]2(O)C(O)=C3C(…
|
| ZINC95616599 ZINC | 0.981 | 387.4 Da LogP 1.06 TPSA 103.0 | ✓ Ro5 | ✓ Clean |
COc1cc2nc(N3CCN(C(=O)[C@@H]4CCCO4)CC3)nc(N)c2cc…
|
| ZINC95616600 ZINC | 0.981 | 387.4 Da LogP 1.06 TPSA 103.0 | ✓ Ro5 | ✓ Clean |
COc1cc2nc(N3CCN(C(=O)[C@H]4CCCO4)CC3)nc(N)c2cc1…
|
| ZINC1379 ZINC | 0.978 | 289.3 Da LogP 2.44 TPSA 81.4 | ✓ Ro5 | ✓ Clean |
CCOC(=O)c1cnc2c(cnn2CC)c1NN=C(C)C
|
| ZINC591998 ZINC | 0.977 | 369.3 Da LogP 4.40 TPSA 23.6 | ✓ Ro5 | ✓ Clean |
CN(C(=O)Cc1ccc(Cl)c(Cl)c1)[C@H]1CCCC[C@@H]1N1CC…
|
| ZINC643032 ZINC | 0.977 | 369.3 Da LogP 4.40 TPSA 23.6 | ✓ Ro5 | ✓ Clean |
CN(C(=O)Cc1ccc(Cl)c(Cl)c1)[C@@H]1CCCC[C@H]1N1CC…
|
| ZINC100073430 ZINC | 0.975 | 304.4 Da LogP 2.08 TPSA 46.5 | ✓ Ro5 | ✓ Clean |
C[N+]1(C)[C@H]2CC[C@H]1CC(OC(=O)[C@@H](CO)c1ccc…
|
| ZINC100374234 ZINC | 0.975 | 304.4 Da LogP 2.08 TPSA 46.5 | ✓ Ro5 | ✓ Clean |
C[N+]1(C)[C@H]2CC[C@H]1CC(OC(=O)[C@H](CO)c1cccc…
|
| ZINC100387202 ZINC | 0.975 | 304.4 Da LogP 2.08 TPSA 46.5 | ✓ Ro5 | ✓ Clean |
C[N+]1(C)[C@H]2CC[C@@H]1C[C@@H](OC(=O)[C@H](CO)…
|
| ZINC1620937 ZINC | 0.975 | 304.4 Da LogP 2.08 TPSA 46.5 | ✓ Ro5 | ✓ Clean |
C[N+]1(C)[C@@H]2CC[C@@H]1CC(OC(=O)[C@@H](CO)c1c…
|
| ZINC252462041 ZINC | 0.975 | 304.4 Da LogP 2.08 TPSA 46.5 | ✓ Ro5 | ✓ Clean |
C[N+]1(C)[C@H]2CC[C@@H]1C[C@@H](OC(=O)[C@@H](CO…
|
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
CHEMBL1200993
ChEMBL
CHEMBL1333622
ChEMBL
CHEMBL1556000
ChEMBL
XAC
ChEMBL
CHEMBL12831
ChEMBL
CHEMBL1256914
ChEMBL
CHEMBL420060
ChEMBL
CHEMBL397209
ChEMBL
CHEMBL47814
ChEMBL
CHEMBL1480516
ChEMBL
CHEMBL1257002
ChEMBL
CHEMBL1280
ChEMBL
CHEMBL1256647
ChEMBL
CHEMBL70880
ChEMBL
CHEMBL1256701
ChEMBL
CHEMBL6067653
ChEMBL
CHEMBL1256716
ChEMBL
CHEMBL817
ChEMBL
CHEMBL1256839
ChEMBL
CHEMBL1436121
ChEMBL
CHEMBL333985
ChEMBL
CHEMBL1596271
ChEMBL
CHEMBL28079
ChEMBL
CHEMBL1453308
ChEMBL
CHEMBL89598
ChEMBL
IBP
ChEMBL
CHEMBL1256693
ChEMBL
CHEMBL1256665
ChEMBL
CHEMBL1256671
ChEMBL
CHEMBL1529009
ChEMBL
CHEMBL2374062
ChEMBL
CHEMBL309176
ChEMBL
PAE
ChEMBL
CHEMBL1200948
ChEMBL
CHEMBL1255748
ChEMBL
CHEMBL1450620
ChEMBL
CHEMBL404954
ChEMBL
P99
ChEMBL
CHEMBL1200330
ChEMBL
CHEMBL1256131
ChEMBL
CHEMBL1256390
ChEMBL
CHEMBL1256472
ChEMBL
CHEMBL129795
ChEMBL
CHEMBL1499
ChEMBL
CHEMBL182461
ChEMBL
CHEMBL2146143
ChEMBL
CHEMBL293927
ChEMBL
CHEMBL64119
ChEMBL
CHEMBL1200604
ChEMBL
CHEMBL75124
ChEMBL
CHEMBL780
ChEMBL
QU4
ChEMBL
CHEMBL1256400
ChEMBL
CHEMBL1256479
ChEMBL
CHEMBL23957
ChEMBL
B43
ChEMBL
CHEMBL1256186
ChEMBL
CHEMBL134342
ChEMBL
CHEMBL448864
ChEMBL
CHEMBL806
ChEMBL
TOP
ChEMBL
CHEMBL1255654
ChEMBL
CHEMBL1256924
ChEMBL
CHEMBL1440857