Protein target profile
VK055_4847
NADH:ubiquinone oxidoreductase, membrane subunitL
Length
613
Pocket druggability
0.981
Metabolic reactions
3
Chokepoint
No
Direct ligand evidence
0
78 total records
Functional annotation
0 EC
6 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
Core gene across strains
Marked as conserved by both pan-genome tools: Roary and CoreCruncher.
Second pocket predictor agrees
P2Rank predicted binding-site probability 0.54.
Structure available
AlphaFold DB model + ColabFold model
Ligand evidence via structure/bioactivity
28 structural and 0 bioactivity records.
Risks to review
Human similarity
Top human hit identity: 39.332%. This target also has a predicted binding pocket (FPocket 0.98) — check the ligand evidence before deprioritizing on off-target risk alone.
Microbiome similarity
133 of 4744 screened genomes (2.8%) have a significant similarity hit. This target also has a predicted binding pocket (FPocket 0.98) — check the ligand evidence before deprioritizing on off-target risk alone.
Best pocket may be a modeling artifact
FPocket selected-pocket score 0.98, 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
- Hit
- Human identity (%)
- 39.332 Lower values reduce human off-target concern.
- Human E-value
- 2.43e-76
- Gut microbiome similarity
- 2.8% of screened genomes Lower prevalence suggests narrower overlap with the screened gut microbiome.
Essentiality
- Essential (DEG)
- Y
- DEG identity (%)
- 93.844 Higher values support similarity to known essential genes.
- DEG E-value
- 0.0 Smaller values mean stronger essential-gene similarity.
Localization
- Localization
- CytoplasmicMembrane
Structure confidence
- ColabFold pLDDT
- 96.72 0-100 confidence; >70 supports local structural interpretation.
Binding-site evidence
AlphaFold DB / UniProt modelThe 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
0.981
P2Rank
0.537
ColabFold model
Core conservation
Conserved core gene
Gut microbiome
133 / 4744
genomes with a hit
Cross-references
External database identifiers for this protein, its structures, ligands, and metabolic reactions.
Sequence
Sequence
Primary amino-acid sequence viewer.
MNMLALTILLPLIGFVLLAFSRGRWSENLSATVGMGSVGLAALVTAYVGVDFFANGKQAVSVPLWTWMSVGDFNIGFNLVLDGLSLTMLSVVTGVGFLIHMFASWYMRGEEGYSRFFAYTNLFIASMVVLVLADNLLLMYLGWEGVGLCSYLLIGFYYTDPKNGAAAMKAFVVTRVGDVFLAFALFILYNELGTLNFREMVELAPQHFANGSTTLQWATLMLLGGAVGKSAQLPLQTWLADAMAGPTPVSALIHAATMVTAGVYLIARTHGLFLMTPEVLHLVGIVGAVTLVLAGFAALVQTDIKRVLAYSTMSQIGYMFLALGVQAWDAAIFHLMTHAFFKALLFLSSGSVILACHHEQNIFKMGGLRKSIPLVYVCFLVGGAALSALPLITAGFFSKDEILAGAMANGHINLMVAGLVGAFMTSLYTFRMIFIVFHGKEQIHAHAGKGITHHLPLIVLLVLSTFVGALIVPPLEGVLPQTTELAHGSVMTLEIASGIIAIAGILIAAWLWLGKRTLVTSIANSAPGRFFGTWWFHAWGFDWLYDKVFVKPFLGIAWLLKRDPLNSLMNIPAILSRFAGKGLLVSENGYLRWYVASMSIGAVVVLALLMVLR
Functional annotations
Enzyme classification and Gene Ontology terms linked to this protein.
6 GO
Gene Ontology (GO)
6- GO:0042773 The transfer of electrons through a series of electron donors and acceptors, generating energy that is ultimately used for synthesis of ATP.
- GO:0008137 Catalysis of the reaction: NADH + ubiquinone + 5 H+(in) = NAD+ + ubiquinol + 4 H+(out).
- GO:0005886 The membrane surrounding a cell that separates the cell from its external environment. It consists of a phospholipid bilayer and associated proteins.
- GO:0003954 Catalysis of the reaction: NADH + H+ + acceptor = NAD+ + reduced acceptor.
- GO:0048038 Binding to a quinone, any member of a class of diketones derivable from aromatic compounds by conversion of two CH groups into CO groups with any necessary rearrangement of double bonds.
- GO:0015990 The transport of protons against an electrochemical gradient, using energy from electron transport.
Sequence domains and features
Domain and signature matches imported from InterPro and related databases.
75 records
Show feature table
| Start | End | DB | Term | Name |
|---|---|---|---|---|
| 133 | 425 | Pfam | PF00361 | Proton-conducting membrane transporter |
| 133 | 425 | InterPro | IPR001750 | NADH:quinone oxidoreductase/Mrp antiporter, membrane subunit |
| 247 | 273 | PRINTS | PR01434 | NADH-ubiquinone oxidoreductase chain 5 signature |
| 110 | 130 | PRINTS | PR01434 | NADH-ubiquinone oxidoreductase chain 5 signature |
| 157 | 178 | PRINTS | PR01434 | NADH-ubiquinone oxidoreductase chain 5 signature |
| 225 | 246 | PRINTS | PR01434 | NADH-ubiquinone oxidoreductase chain 5 signature |
| 418 | 437 | PRINTS | PR01434 | NADH-ubiquinone oxidoreductase chain 5 signature |
| 82 | 107 | PRINTS | PR01434 | NADH-ubiquinone oxidoreductase chain 5 signature |
| 315 | 327 | PRINTS | PR01434 | NADH-ubiquinone oxidoreductase chain 5 signature |
| 279 | 300 | Phobius | TRANSMEMBRANE | Region of a membrane-bound protein predicted to be embedded in the membrane. |
| 29 | 50 | Phobius | TRANSMEMBRANE | Region of a membrane-bound protein predicted to be embedded in the membrane. |
| 455 | 477 | TMHMM | TMhelix | Region of a membrane-bound protein predicted to be embedded in the membrane. |
| 537 | 613 | FunFam | G3DSA:1.20.5.2700:FF:000001 | NADH-quinone oxidoreductase, L subunit |
| 412 | 434 | Phobius | TRANSMEMBRANE | Region of a membrane-bound protein predicted to be embedded in the membrane. |
| 375 | 397 | TMHMM | TMhelix | Region of a membrane-bound protein predicted to be embedded in the membrane. |
| 326 | 330 | Phobius | NON_CYTOPLASMIC_DOMAIN | Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region. |
| 279 | 301 | TMHMM | TMhelix | Region of a membrane-bound protein predicted to be embedded in the membrane. |
| 435 | 454 | Phobius | CYTOPLASMIC_DOMAIN | Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm. |
| 113 | 132 | TMHMM | TMhelix | Region of a membrane-bound protein predicted to be embedded in the membrane. |
| 82 | 86 | Phobius | NON_CYTOPLASMIC_DOMAIN | Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region. |
| 170 | 189 | Phobius | TRANSMEMBRANE | Region of a membrane-bound protein predicted to be embedded in the membrane. |
| 331 | 354 | Phobius | TRANSMEMBRANE | Region of a membrane-bound protein predicted to be embedded in the membrane. |
| 593 | 612 | Phobius | TRANSMEMBRANE | Region of a membrane-bound protein predicted to be embedded in the membrane. |
| 495 | 513 | Phobius | TRANSMEMBRANE | Region of a membrane-bound protein predicted to be embedded in the membrane. |
| 561 | 592 | Phobius | NON_CYTOPLASMIC_DOMAIN | Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region. |
| 4 | 21 | TMHMM | TMhelix | Region of a membrane-bound protein predicted to be embedded in the membrane. |
| 538 | 613 | Gene3D | G3DSA:1.20.5.2700 | - |
| 84 | 106 | TMHMM | TMhelix | Region of a membrane-bound protein predicted to be embedded in the membrane. |
| 51 | 61 | Phobius | CYTOPLASMIC_DOMAIN | Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm. |
| 590 | 612 | TMHMM | TMhelix | Region of a membrane-bound protein predicted to be embedded in the membrane. |
| 244 | 266 | TMHMM | TMhelix | Region of a membrane-bound protein predicted to be embedded in the membrane. |
| 1 | 18 | SignalP_EUK | SignalP-TM | SignalP-TM |
| 613 | 613 | Phobius | CYTOPLASMIC_DOMAIN | Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm. |
| 209 | 228 | Phobius | TRANSMEMBRANE | Region of a membrane-bound protein predicted to be embedded in the membrane. |
| 16 | 19 | Phobius | SIGNAL_PEPTIDE_C_REGION | C-terminal region of a signal peptide. |
| 159 | 169 | Phobius | CYTOPLASMIC_DOMAIN | Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm. |
| 2 | 610 | NCBIfam | TIGR01974 | NADH-quinone oxidoreductase subunit L |
| 2 | 610 | InterPro | IPR018393 | NADH-plastoquinone oxidoreductase, chain 5 subgroup |
| 171 | 193 | TMHMM | TMhelix | Region of a membrane-bound protein predicted to be embedded in the membrane. |
| 62 | 81 | Phobius | TRANSMEMBRANE | Region of a membrane-bound protein predicted to be embedded in the membrane. |
| 476 | 494 | Phobius | NON_CYTOPLASMIC_DOMAIN | Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region. |
| 136 | 158 | TMHMM | TMhelix | Region of a membrane-bound protein predicted to be embedded in the membrane. |
| 4 | 15 | Phobius | SIGNAL_PEPTIDE_H_REGION | Hydrophobic region of a signal peptide. |
| 374 | 392 | Phobius | TRANSMEMBRANE | Region of a membrane-bound protein predicted to be embedded in the membrane. |
| 116 | 133 | Phobius | TRANSMEMBRANE | Region of a membrane-bound protein predicted to be embedded in the membrane. |
| 455 | 475 | Phobius | TRANSMEMBRANE | Region of a membrane-bound protein predicted to be embedded in the membrane. |
| 139 | 158 | Phobius | TRANSMEMBRANE | Region of a membrane-bound protein predicted to be embedded in the membrane. |
| 249 | 267 | Phobius | TRANSMEMBRANE | Region of a membrane-bound protein predicted to be embedded in the membrane. |
| 58 | 82 | PRINTS | PR01435 | NADH-plastoquinone oxidoreductase chain 5 signature |
| 84 | 104 | PRINTS | PR01435 | NADH-plastoquinone oxidoreductase chain 5 signature |
| 358 | 380 | PRINTS | PR01435 | NADH-plastoquinone oxidoreductase chain 5 signature |
| 417 | 439 | PRINTS | PR01435 | NADH-plastoquinone oxidoreductase chain 5 signature |
| 268 | 278 | Phobius | NON_CYTOPLASMIC_DOMAIN | Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region. |
| 393 | 411 | Phobius | NON_CYTOPLASMIC_DOMAIN | Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region. |
| 87 | 107 | Phobius | TRANSMEMBRANE | Region of a membrane-bound protein predicted to be embedded in the membrane. |
| 307 | 325 | Phobius | TRANSMEMBRANE | Region of a membrane-bound protein predicted to be embedded in the membrane. |
| 1 | 3 | Phobius | SIGNAL_PEPTIDE_N_REGION | N-terminal region of a signal peptide. |
| 108 | 115 | Phobius | CYTOPLASMIC_DOMAIN | Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm. |
| 301 | 306 | Phobius | CYTOPLASMIC_DOMAIN | Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm. |
| 190 | 208 | Phobius | NON_CYTOPLASMIC_DOMAIN | Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region. |
| 355 | 373 | Phobius | CYTOPLASMIC_DOMAIN | Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm. |
| 28 | 50 | TMHMM | TMhelix | Region of a membrane-bound protein predicted to be embedded in the membrane. |
| 514 | 533 | Phobius | CYTOPLASMIC_DOMAIN | Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm. |
| 2 | 607 | PANTHER | PTHR42829 | NADH-UBIQUINONE OXIDOREDUCTASE CHAIN 5 |
| 2 | 607 | InterPro | IPR003945 | NADH-quinone oxidoreductase, chain 5-like |
| 332 | 354 | TMHMM | TMhelix | Region of a membrane-bound protein predicted to be embedded in the membrane. |
| 229 | 248 | Phobius | CYTOPLASMIC_DOMAIN | Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm. |
| 1 | 19 | Phobius | SIGNAL_PEPTIDE | Signal peptide region |
| 492 | 514 | TMHMM | TMhelix | Region of a membrane-bound protein predicted to be embedded in the membrane. |
| 67 | 117 | Pfam | PF00662 | NADH-Ubiquinone oxidoreductase (complex I), chain 5 N-terminus |
| 67 | 117 | InterPro | IPR001516 | NADH-Ubiquinone oxidoreductase (complex I), chain 5 N-terminal |
| 534 | 560 | Phobius | TRANSMEMBRANE | Region of a membrane-bound protein predicted to be embedded in the membrane. |
| 134 | 138 | Phobius | NON_CYTOPLASMIC_DOMAIN | Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region. |
| 412 | 434 | TMHMM | TMhelix | Region of a membrane-bound protein predicted to be embedded in the membrane. |
| 20 | 28 | Phobius | NON_CYTOPLASMIC_DOMAIN | Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region. |
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 · FPocket
Druggability: high ≥ 0.7 · medium 0.4–0.69 · low < 0.4
Site 1
FPocket #39
0.981
Unusual size
Show in viewer
Surrounding area
Site 2
FPocket #11
0.591
Likely same site as P2Rank 1
1.4 Å
15 shared residues
75% of smaller site
Unusual size
Show in viewer
Surrounding area
Binding pockets · P2Rank
Probability: high ≥ 0.5 · medium 0.2–0.49 · low < 0.2
Site 1
P2Rank #1
0.537
Likely same site as FPocket 11
1.4 Å
15 shared residues
75% of smaller site
Show in viewer
Surrounding area
Site 2
P2Rank #2
0.43
Surrounding area
Site 3
P2Rank #3
0.269
Surrounding area
Site 4
P2Rank #4
0.215
Surrounding area
Site 5
P2Rank #5
0.191
Surrounding area
Binding pockets · FPocket
Druggability: high ≥ 0.7 · medium 0.4–0.69 · low < 0.4
Site 1
FPocket #29
0.979
Likely same site as P2Rank 4
2.0 Å
13 shared residues
93% of smaller site
Unusual size
Show in viewer
Surrounding area
Site 2
FPocket #24
0.887
Likely same site as P2Rank 1
1.3 Å
19 shared residues
90% of smaller site
Unusual size
Show in viewer
Surrounding area
Site 3
FPocket #6
0.669
Likely same site as P2Rank 2
2.4 Å
19 shared residues
95% of smaller site
Unusual size
Show in viewer
Surrounding area
Binding pockets · P2Rank
Probability: high ≥ 0.5 · medium 0.2–0.49 · low < 0.2
Site 1
P2Rank #1
0.56
Likely same site as FPocket 24
1.3 Å
19 shared residues
90% of smaller site
Show in viewer
Surrounding area
Site 2
P2Rank #2
0.541
Likely same site as FPocket 6
2.4 Å
19 shared residues
95% of smaller site
Show in viewer
Surrounding area
Site 3
P2Rank #3
0.304
Surrounding area
Site 4
P2Rank #4
0.252
Likely same site as FPocket 29
2.0 Å
13 shared residues
93% of smaller site
Show in viewer
Surrounding area
Site 5
P2Rank #5
0.149
Surrounding area
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_A0A0H3GT15
|
AlphaFold DB | — | — | full sequence | — | Viewing |
|
ColabFold
VK055_4847
|
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.
78 records
Chemistry signal
Structural ligand evidence is available for this target.
Direct evidence
0
same-protein records
Transferred evidence
28
records from similar proteins
Structural ligands
28
0 loaded crystals
Measured bioactivity
0
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 |
|---|---|---|---|---|---|---|
| 3PE RCSB PDB | O78756 | 748.1 Da LogP 12.06 TPSA 134.4 | 2 viol. | ✓ Clean |
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC…
|
|
| 970 RCSB PDB | O78756 | 394.4 Da LogP 3.70 TPSA 63.2 | ✓ Ro5 | ✓ Clean |
CC(=C)[C@H]1Cc2c(ccc3c2O[C@@H]4COc5cc(c(cc5[C@@…
|
|
| AYA RCSB PDB | O78756 | 131.1 Da LogP -0.40 TPSA 66.4 | ✓ Ro5 | ✓ Clean |
C[C@@H](C(=O)O)NC(=O)C
|
|
| BCR RCSB PDB | Q8DKX9 | 536.9 Da LogP 12.61 TPSA 0.0 | 2 viol. | ✓ Clean |
CC1=C(C(CCC1)(C)C)\C=C\C(=C\C=C\C(=C\C=C\C=C(/C…
|
|
| CDL RCSB PDB | Q9B6D3 | 1464.1 Da LogP 23.31 TPSA 242.6 | 3 viol. | ✓ Clean |
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC(…
|
|
| CPL RCSB PDB | Q9B6D3 | 758.1 Da LogP 10.94 TPSA 111.2 | 2 viol. | ✓ Clean |
CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@@](=O)([O-])OC…
|
|
| DCQ RCSB PDB | O78756 | 322.4 Da LogP 4.49 TPSA 52.6 | ✓ Ro5 | Alert |
CCCCCCCCCCC1=C(C(=O)C(=C(C1=O)OC)OC)C
|
|
| DGD RCSB PDB | Q8DKX9 | 949.3 Da LogP 7.61 TPSA 231.1 | 4 viol. | ✓ Clean |
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO[C@H]1[C@@H]([C…
|
|
| EHZ RCSB PDB | Q9B6D3 | 584.7 Da LogP 3.04 TPSA 182.5 | 2 viol. | ✓ Clean |
CCCCCCCCCCC[C@@H](CC(=O)SCCNC(=O)CCNC(=O)[C@@H]…
|
|
| FES RCSB PDB | Q9B6D3 | 175.8 Da LogP 1.29 TPSA 0.0 | ✓ Ro5 | ✓ Clean |
S1[Fe]S[Fe]1
|
|
| FME RCSB PDB | O78756 | 177.2 Da LogP -0.06 TPSA 66.4 | ✓ Ro5 | ✓ Clean |
CSCC[C@@H](C(=O)O)NC=O
|
|
| LHG RCSB PDB | Q8DKX9 | 723.0 Da LogP 9.89 TPSA 148.8 | 2 viol. | ✓ Clean |
CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@@](=O)(O)OC[C@…
|
|
| LMG RCSB PDB | Q8DKX9 | 787.2 Da LogP 9.78 TPSA 152.0 | 2 viol. | ✓ Clean |
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO[C@H]1[C@@H]([C…
|
|
| LMN RCSB PDB | Q9B6D3 | 1005.2 Da LogP -1.68 TPSA 357.1 | 3 viol. | ✓ Clean |
CCCCCCCCCCC(CCCCCCCCCC)(CO[C@@H]1[C@@H]([C@@H](…
|
|
| LMT RCSB PDB | Q9B6D3 | 510.6 Da LogP -0.45 TPSA 178.5 | 3 viol. | ✓ Clean |
CCCCCCCCCCCCO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1…
|
|
| MYR RCSB PDB | O78756 | 228.4 Da LogP 4.77 TPSA 37.3 | ✓ Ro5 | ✓ Clean |
CCCCCCCCCCCCCC(=O)O
|
|
| PC1 RCSB PDB | P03920 | 790.2 Da LogP 12.17 TPSA 111.2 | 2 viol. | ✓ Clean |
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@@](=O)([O-])…
|
|
| PL9 RCSB PDB | Q8DKX9 | 749.2 Da LogP 16.57 TPSA 34.1 | 2 viol. | Alert |
CC1=C(C(=O)C(=CC1=O)CC=C(C)CCC=C(C)CCC=C(C)CCC=…
|
|
| PLC RCSB PDB | Q9B6D3 | 622.8 Da LogP 8.12 TPSA 108.4 | 2 viol. | ✓ Clean |
CCCCCCCCCCCC(=O)OC[C@H](CO[P@](=O)(O)OCC[N+](C)…
|
|
| PNS RCSB PDB | O78756 | 358.4 Da LogP -0.96 TPSA 145.2 | 1 viol. | ✓ Clean |
CC(C)(COP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCS)O
|
|
| PQN RCSB PDB | Q8DKX9 | 450.7 Da LogP 9.16 TPSA 34.1 | 1 viol. | Alert |
CC1=C(C(=O)c2ccccc2C1=O)C\C=C(/C)\CCC[C@H](C)CC…
|
|
| PSC RCSB PDB | Q9B6D3 | 759.1 Da LogP 11.58 TPSA 108.4 | 2 viol. | ✓ Clean |
CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@@](=O)(O)OCC[N…
|
|
| SQD RCSB PDB | Q8DKX9 | 795.1 Da LogP 8.12 TPSA 186.1 | 3 viol. | ✓ Clean |
CCCCCCCCCCCCCCCC(=O)OC[C@H](COC1[C@@H]([C@H]([C…
|
|
| T7X RCSB PDB | Q9B6D3 | 887.1 Da LogP 9.17 TPSA 209.5 | 4 viol. | ✓ Clean |
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC1[C@@…
|
|
| UMQ RCSB PDB | Q56227 | 496.6 Da LogP -0.84 TPSA 178.5 | 2 viol. | ✓ Clean |
CCCCCCCCCCCO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)…
|
|
| UQ2 RCSB PDB | P03920 | 318.4 Da LogP 4.04 TPSA 52.6 | ✓ Ro5 | Alert |
CC1=C(C(=O)C(=C(C1=O)OC)OC)C\C=C(/C)\CCC=C(C)C
|
|
| UQ9 RCSB PDB | Q9B6D3 | 795.2 Da LogP 16.13 TPSA 52.6 | 2 viol. | Alert |
CC1=C(C(=O)C(=C(C1=O)OC)OC)C\C=C(/C)\CC\C=C(/C)…
|
|
| ZMP RCSB PDB | O78756 | 568.7 Da LogP 4.07 TPSA 162.3 | 1 viol. | ✓ Clean |
CCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](C(C)(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).
No ChEMBL hits found through similar proteins.
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 |
|---|---|---|---|---|---|
| ZINC102191119 ZINC | 1.000 | 498.6 Da LogP 3.65 TPSA 148.8 | ✓ Ro5 | ✓ Clean |
CCCCCCCC(=O)OC[C@H](CO[P@@](=O)(O)OC[C@@H](O)CO…
|
| ZINC13522091 ZINC | 1.000 | 394.4 Da LogP 3.70 TPSA 63.2 | ✓ Ro5 | ✓ Clean |
C=C(C)[C@@H]1Cc2c(ccc3c2O[C@@H]2COc4cc(OC)c(OC)…
|
| ZINC1529498 ZINC | 1.000 | 200.3 Da LogP 3.99 TPSA 37.3 | ✓ Ro5 | ✓ Clean |
CCCCCCCCCCCC(=O)O
|
| ZINC1530417 ZINC | 1.000 | 228.4 Da LogP 4.77 TPSA 37.3 | ✓ Ro5 | ✓ Clean |
CCCCCCCCCCCCCC(=O)O
|
| ZINC1530836 ZINC | 1.000 | 394.4 Da LogP 3.70 TPSA 63.2 | ✓ Ro5 | ✓ Clean |
C=C(C)[C@@H]1Cc2c(ccc3c2O[C@H]2COc4cc(OC)c(OC)c…
|
| ZINC1628119 ZINC | 1.000 | 214.3 Da LogP 4.38 TPSA 37.3 | ✓ Ro5 | ✓ Clean |
CCCCCCCCCCCCC(=O)O
|
| ZINC2548962 ZINC | 1.000 | 394.4 Da LogP 3.70 TPSA 63.2 | ✓ Ro5 | ✓ Clean |
C=C(C)[C@@H]1Cc2c(ccc3c2O[C@H]2COc4cc(OC)c(OC)c…
|
| ZINC3860715 ZINC | 1.000 | 394.4 Da LogP 3.70 TPSA 63.2 | ✓ Ro5 | ✓ Clean |
C=C(C)[C@H]1Cc2c(ccc3c2O[C@@H]2COc4cc(OC)c(OC)c…
|
| ZINC3874884 ZINC | 1.000 | 394.4 Da LogP 3.70 TPSA 63.2 | ✓ Ro5 | ✓ Clean |
C=C(C)[C@@H]1Cc2c(ccc3c2O[C@@H]2COc4cc(OC)c(OC)…
|
| ZINC3874885 ZINC | 1.000 | 394.4 Da LogP 3.70 TPSA 63.2 | ✓ Ro5 | ✓ Clean |
C=C(C)[C@H]1Cc2c(ccc3c2O[C@H]2COc4cc(OC)c(OC)cc…
|
| ZINC58649551 ZINC | 1.000 | 498.6 Da LogP 3.65 TPSA 148.8 | ✓ Ro5 | ✓ Clean |
CCCCCCCC(=O)OC[C@H](CO[P@@](=O)(O)OC[C@H](O)CO)…
|
| ZINC8660420 ZINC | 1.000 | 394.4 Da LogP 3.70 TPSA 63.2 | ✓ Ro5 | ✓ Clean |
C=C(C)[C@H]1Cc2c(ccc3c2O[C@@H]2COc4cc(OC)c(OC)c…
|
| ZINC226792912 ZINC | 0.860 | 396.4 Da LogP 2.72 TPSA 80.3 | ✓ Ro5 | ✓ Clean |
COc1cc2c(cc1OC)[C@@H]1C(=O)c3ccc4c(c3O[C@@H]1CO…
|
| ZINC226792928 ZINC | 0.860 | 396.4 Da LogP 2.72 TPSA 80.3 | ✓ Ro5 | ✓ Clean |
COc1cc2c(cc1OC)[C@@H]1C(=O)c3ccc4c(c3O[C@H]1CO2…
|
| ZINC230121190 ZINC | 0.860 | 396.4 Da LogP 2.72 TPSA 80.3 | ✓ Ro5 | ✓ Clean |
COc1cc2c(cc1OC)[C@@H]1C(=O)c3ccc4c(c3O[C@@H]1CO…
|
| ZINC230121201 ZINC | 0.860 | 396.4 Da LogP 2.72 TPSA 80.3 | ✓ Ro5 | ✓ Clean |
COc1cc2c(cc1OC)[C@@H]1C(=O)c3ccc4c(c3O[C@H]1CO2…
|
| ZINC138457918 ZINC | 0.850 | 228.3 Da LogP 3.56 TPSA 54.4 | ✓ Ro5 | ✓ Clean |
CCCCCCCC(=O)CCCCC(=O)O
|
| ZINC138458029 ZINC | 0.850 | 228.3 Da LogP 3.56 TPSA 54.4 | ✓ Ro5 | ✓ Clean |
CCCCCCC(=O)CCCCCC(=O)O
|
| ZINC144395054 ZINC | 0.850 | 242.4 Da LogP 3.95 TPSA 54.4 | ✓ Ro5 | ✓ Clean |
CCCCCC(=O)CCCCCCCC(=O)O
|
| ZINC14619628 ZINC | 0.850 | 270.4 Da LogP 4.73 TPSA 54.4 | ✓ Ro5 | ✓ Clean |
CCCCCC(=O)CCCCCCCCCC(=O)O
|
| ZINC196749828 ZINC | 0.850 | 214.3 Da LogP 3.17 TPSA 54.4 | ✓ Ro5 | ✓ Clean |
CCCCCCC(=O)CCCCC(=O)O
|
| ZINC2113934076 ZINC | 0.850 | 256.4 Da LogP 4.34 TPSA 54.4 | ✓ Ro5 | ✓ Clean |
CCCCCCC(=O)CCCCCCCC(=O)O
|
| ZINC2113934082 ZINC | 0.850 | 256.4 Da LogP 4.34 TPSA 54.4 | ✓ Ro5 | ✓ Clean |
CCCCCCCC(=O)CCCCCCC(=O)O
|
| ZINC2113934083 ZINC | 0.850 | 256.4 Da LogP 4.34 TPSA 54.4 | ✓ Ro5 | ✓ Clean |
CCCCCCCCCC(=O)CCCCC(=O)O
|
| ZINC2243670 ZINC | 0.850 | 228.3 Da LogP 3.56 TPSA 54.4 | ✓ Ro5 | ✓ Clean |
CCCCCC(=O)CCCCCCC(=O)O
|
| ZINC2569203 ZINC | 0.850 | 214.3 Da LogP 3.17 TPSA 54.4 | ✓ Ro5 | ✓ Clean |
CCCCCC(=O)CCCCCC(=O)O
|
| ZINC4798470 ZINC | 0.850 | 270.4 Da LogP 4.73 TPSA 54.4 | ✓ Ro5 | ✓ Clean |
CCCCCCC(=O)CCCCCCCCC(=O)O
|
| ZINC5973005 ZINC | 0.850 | 242.4 Da LogP 3.95 TPSA 54.4 | ✓ Ro5 | ✓ Clean |
CCCCCCC(=O)CCCCCCC(=O)O
|
| ZINC71418182 ZINC | 0.850 | 270.4 Da LogP 4.73 TPSA 54.4 | ✓ Ro5 | ✓ Clean |
CCCCCCCCCCC(=O)CCCCC(=O)O
|
| ZINC79244776 ZINC | 0.850 | 270.4 Da LogP 4.73 TPSA 54.4 | ✓ Ro5 | ✓ Clean |
CCCCCCCC(=O)CCCCCCCC(=O)O
|
| ZINC86037082 ZINC | 0.850 | 270.4 Da LogP 4.73 TPSA 54.4 | ✓ Ro5 | ✓ Clean |
CCCCCCCCCC(=O)CCCCCC(=O)O
|
| ZINC86037089 ZINC | 0.850 | 270.4 Da LogP 4.73 TPSA 54.4 | ✓ Ro5 | ✓ Clean |
CCCCCCCCC(=O)CCCCCCC(=O)O
|
| ZINC86039283 ZINC | 0.850 | 242.4 Da LogP 3.95 TPSA 54.4 | ✓ Ro5 | ✓ Clean |
CCCCCCCCC(=O)CCCCC(=O)O
|
| ZINC13813085 ZINC | 0.820 | 410.4 Da LogP 2.68 TPSA 83.5 | ✓ Ro5 | ✓ Clean |
C=C(CO)[C@@H]1Cc2c(ccc3c2O[C@H]2COc4cc(OC)c(OC)…
|
| ZINC13813088 ZINC | 0.820 | 410.4 Da LogP 2.68 TPSA 83.5 | ✓ Ro5 | ✓ Clean |
C=C(CO)[C@@H]1Cc2c(ccc3c2O[C@@H]2COc4cc(OC)c(OC…
|
| ZINC2115043 ZINC | 0.820 | 410.4 Da LogP 2.68 TPSA 83.5 | ✓ Ro5 | ✓ Clean |
C=C(CO)[C@@H]1Cc2c(ccc3c2O[C@@H]2COc4cc(OC)c(OC…
|
| ZINC36387001 ZINC | 0.820 | 410.4 Da LogP 2.68 TPSA 83.5 | ✓ Ro5 | ✓ Clean |
C=C(CO)[C@@H]1Cc2c(ccc3c2O[C@H]2COc4cc(OC)c(OC)…
|
| ZINC3947515 ZINC | 0.820 | 410.4 Da LogP 2.68 TPSA 83.5 | ✓ Ro5 | ✓ Clean |
C=C(CO)[C@H]1Cc2c(ccc3c2O[C@@H]2COc4cc(OC)c(OC)…
|
| ZINC2242696 ZINC | 0.810 | 273.3 Da LogP -1.39 TPSA 124.6 | ✓ Ro5 | ✓ Clean |
CC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C…
|
| ZINC2566274 ZINC | 0.810 | 344.4 Da LogP -1.89 TPSA 153.7 | ✓ Ro5 | ✓ Clean |
CC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C…
|
| ZINC2572098 ZINC | 0.810 | 202.2 Da LogP -0.90 TPSA 95.5 | ✓ Ro5 | ✓ Clean |
CC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)O
|
| ZINC3160730 ZINC | 0.810 | 214.3 Da LogP 3.17 TPSA 54.4 | ✓ Ro5 | ✓ Clean |
CCCCCCCC(=O)CCCC(=O)O
|
| ZINC4582907 ZINC | 0.810 | 200.3 Da LogP 2.78 TPSA 54.4 | ✓ Ro5 | ✓ Clean |
CCCCCCC(=O)CCCC(=O)O
|
| ZINC4727003 ZINC | 0.810 | 312.4 Da LogP 4.69 TPSA 71.4 | ✓ Ro5 | ✓ Clean |
CCCCCCC(=O)CCC(=O)CCCCCCCC(=O)O
|
| ZINC5706638 ZINC | 0.810 | 344.4 Da LogP -1.89 TPSA 153.7 | ✓ Ro5 | ✓ Clean |
CC(=O)N[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(…
|
| ZINC5706639 ZINC | 0.810 | 344.4 Da LogP -1.89 TPSA 153.7 | ✓ Ro5 | ✓ Clean |
CC(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N[C@@H](C)C(…
|
| ZINC5706640 ZINC | 0.810 | 344.4 Da LogP -1.89 TPSA 153.7 | ✓ Ro5 | ✓ Clean |
CC(=O)N[C@H](C)C(=O)N[C@H](C)C(=O)N[C@@H](C)C(=…
|
| ZINC86037074 ZINC | 0.810 | 270.4 Da LogP 4.73 TPSA 54.4 | ✓ Ro5 | ✓ Clean |
CCCCCCCCCCCC(=O)CCCC(=O)O
|
| ZINC2378801 ZINC | 0.800 | 200.3 Da LogP 2.78 TPSA 54.4 | ✓ Ro5 | ✓ Clean |
CCCCCC(=O)CCCCC(=O)O
|
| ZINC12364517 ZINC | 0.797 | 452.5 Da LogP 3.25 TPSA 89.5 | ✓ Ro5 | ✓ Clean |
C=C(COC(C)=O)[C@H]1Cc2c(ccc3c2O[C@@H]2COc4cc(OC…
|
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.