Length
477
Pocket druggability
0.716
Ligand records
129
EC / GO
1 / 9
Target summary
Target candidate with partial support; inspect missing evidence before prioritizing.
4 signalsStrengths
Risks / watch
How to read 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 TPW 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.
Overview
Basic information about this protein and its source genome.
- Accession
- PA1498
- Gene
- PA1498 pykF
- Status
- annotated
- Amino acids
- 477
- 3D evidence
- Experimental + AlphaFold DB model
EC
GO
GO:0005737 The contents of a cell excluding the plasma membrane and nucleus, but including other subcellular structures.
GO:0005829 The part of the cytoplasm that does not contain organelles but which does contain other particulate matter, such as protein complexes.
GO:0005524 Binding to ATP, adenosine 5'-triphosphate, a universally important coenzyme and enzyme regulator.
GO:0016301 Catalysis of the transfer of a phosphate group, usually from ATP, to a substrate molecule.
GO:0000287 Binding to a magnesium (Mg) ion.
GO:0030955 Binding to a potassium ion (K+).
Target profile
Computed evidence for target prioritization.
- Human off-target
- Hit
- Human identity (%)
- 40.098
- Human E-value
- 3.88e-78
- Gut microbiome off-target
- Hit
- Essential (DEG)
- Y
- Localization
- Cytoplasmic
Selected pocket 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
0.716
Sequence
Primary amino-acid sequence viewer.
MTADKKAKILATLGPATRSRDDIRALVEAGANLLRLNFSHGDYADHAQRFAWVREVEAELNYPIGVLMDLQGPKLRVGRFAAGAVQLQRGQTFTLDLSDAPGDERRVNLPHPEIIHALEPGMSLLLDDGKIRLEVVNCHSDAIETRVAVGGELSDRKGVNVPEAVLQLSPLTDKDRRDLAFGLELGVDWVALSFVQRPEDIDEARGLIGDKAFLMAKIEKPSAVSAIEAIAERADAIMVARGDLGVEVPAESVPGIQKRIVQVCRQLGKPVVVATQMLESMRFSPAPTRAEVTDVATAVGAGADAVMLSAETASGQYPREAVEMMAKIVRQVEAEPDYHVQLEVNRPQPDATVSDAISCAIRRVSRILPVAVLVNYTESGNSTLRAARERPKAPILSLTPNLRTARRLTVAWGVYSVVNEQLAHVDEICSTALDIALAQRMARRGDTVVVTAGVPFGRPGSTNMLRIETVAPPLGDL
Functional Annotations
Enzyme classification and Gene Ontology terms linked to this protein.
1 EC
9 GO
Enzyme Commission (EC)
1Gene Ontology (GO)
9- GO:0005737 The contents of a cell excluding the plasma membrane and nucleus, but including other subcellular structures.
- GO:0005829 The part of the cytoplasm that does not contain organelles but which does contain other particulate matter, such as protein complexes.
- GO:0005524 Binding to ATP, adenosine 5'-triphosphate, a universally important coenzyme and enzyme regulator.
- GO:0016301 Catalysis of the transfer of a phosphate group, usually from ATP, to a substrate molecule.
- GO:0000287 Binding to a magnesium (Mg) ion.
- GO:0030955 Binding to a potassium ion (K+).
- GO:0004743 Catalysis of the reaction: ADP + H+ + phosphoenolpyruvate = ATP + pyruvate.
- GO:0006096 The chemical reactions and pathways resulting in the breakdown of a carbohydrate into pyruvate, with the concomitant production of a small amount of ATP and the reduction of NAD(P) to NAD(P)H. Glycolysis begins with the metabolism of a carbohydrate to generate products that can enter the pathway and ends with the production of pyruvate. Pyruvate may be converted to acetyl-coenzyme A, ethanol, lactate, or other small molecules.
- GO:0003824 Catalysis of a biochemical reaction at physiological temperatures. In biologically catalyzed reactions, the reactants are known as substrates, and the catalysts are naturally occurring macromolecular substances known as enzymes. Enzymes possess specific binding sites for substrates, and are usually composed wholly or largely of protein, but RNA that has catalytic activity (ribozyme) is often also regarded as enzymatic.
Sequence Features
Domain/signature hits from InterPro and related databases.
38 records
Show feature table
| Start | End | DB | Term | Name |
|---|---|---|---|---|
| 4 | 339 | SUPERFAMILY | SSF51621 | Phosphoenolpyruvate/pyruvate domain |
| 4 | 339 | InterPro | IPR015813 | Pyruvate/Phosphoenolpyruvate kinase-like domain superfamily |
| 62 | 78 | PRINTS | PR01050 | Pyruvate kinase family signature |
| 62 | 78 | InterPro | IPR001697 | Pyruvate kinase |
| 310 | 326 | PRINTS | PR01050 | Pyruvate kinase family signature |
| 310 | 326 | InterPro | IPR001697 | Pyruvate kinase |
| 291 | 309 | PRINTS | PR01050 | Pyruvate kinase family signature |
| 291 | 309 | InterPro | IPR001697 | Pyruvate kinase |
| 241 | 265 | PRINTS | PR01050 | Pyruvate kinase family signature |
| 241 | 265 | InterPro | IPR001697 | Pyruvate kinase |
| 187 | 201 | PRINTS | PR01050 | Pyruvate kinase family signature |
| 187 | 201 | InterPro | IPR001697 | Pyruvate kinase |
| 214 | 240 | PRINTS | PR01050 | Pyruvate kinase family signature |
| 214 | 240 | InterPro | IPR001697 | Pyruvate kinase |
| 266 | 290 | PRINTS | PR01050 | Pyruvate kinase family signature |
| 266 | 290 | InterPro | IPR001697 | Pyruvate kinase |
| 5 | 335 | Pfam | PF00224 | Pyruvate kinase, barrel domain |
| 5 | 335 | InterPro | IPR015793 | Pyruvate kinase, barrel |
| 325 | 470 | FunFam | G3DSA:3.40.1380.20:FF:000009 | Pyruvate kinase |
| 320 | 470 | SUPERFAMILY | SSF52935 | PK C-terminal domain-like |
| 320 | 470 | InterPro | IPR036918 | Pyruvate kinase, C-terminal domain superfamily |
| 74 | 168 | Gene3D | G3DSA:2.40.33.10 | - |
| 74 | 168 | InterPro | IPR015806 | Pyruvate kinase, insert domain superfamily |
| 5 | 470 | NCBIfam | TIGR01064 | pyruvate kinase |
| 5 | 470 | InterPro | IPR001697 | Pyruvate kinase |
| 73 | 168 | SUPERFAMILY | SSF50800 | PK beta-barrel domain-like |
| 73 | 168 | InterPro | IPR011037 | Pyruvate kinase-like, insert domain superfamily |
| 337 | 471 | Gene3D | G3DSA:3.40.1380.20 | - |
| 337 | 471 | InterPro | IPR036918 | Pyruvate kinase, C-terminal domain superfamily |
| 73 | 169 | FunFam | G3DSA:2.40.33.10:FF:000001 | Pyruvate kinase |
| 355 | 467 | Pfam | PF02887 | Pyruvate kinase, alpha/beta domain |
| 355 | 467 | InterPro | IPR015795 | Pyruvate kinase, C-terminal |
| 8 | 329 | Gene3D | G3DSA:3.20.20.60 | - |
| 8 | 329 | InterPro | IPR040442 | Pyruvate kinase-like domain superfamily |
| 5 | 450 | PANTHER | PTHR11817 | PYRUVATE KINASE |
| 5 | 450 | InterPro | IPR001697 | Pyruvate kinase |
| 212 | 224 | ProSitePatterns | PS00110 | Pyruvate kinase active site signature. |
| 212 | 224 | InterPro | IPR018209 | Pyruvate kinase, active site |
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.
Loading 3D structure...
Legend
High
Medium
Low
Structural evidence
1 + 1Experimental PDB entries plus predicted AlphaFold DB or ColabFold models. Click Switch to display a different loaded structure in the viewer.
Pocket details Inspect a specific pocket, or open the full viewer
Selected pocket
-
- Method
- -
- Score
- -
- Visible layer
- -
- Residues
- -
- Pocket properties
- -
Inspect mode shows the specific pocket/cavity and hides other active pocket layers. Use Surface when you need the wider residue environment.
Binding pockets · FPocket
Druggability: high ≥ 0.7 · medium 0.4–0.69 · low < 0.4
Site 1
FPocket #3
0.716
Binding pockets · P2Rank
Probability: high ≥ 0.5 · medium 0.2–0.49 · low < 0.2
Site 1
P2Rank #1
0.649
Site 2
P2Rank #2
0.126
Site 3
P2Rank #3
0.004
Site 4
P2Rank #4
0.004
Binding pockets · FPocket
Druggability: high ≥ 0.7 · medium 0.4–0.69 · low < 0.4
Site 1
FPocket #6
0.342
Site 2
FPocket #5
0.333
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.
129 records
Chemistry signal
Structural and bioactivity evidence are both available for this target.
Direct evidence
0
129 via homologs
Structural ligands
10
0 loaded crystals
Bioactive compounds
69
50 ZINC proposed compounds
Drug-like & clean
91
8 PAINS alerts
Highest-confidence structural evidence: ligands co-crystallized with this exact protein. If the source PDB is loaded in TPW, 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 |
|---|---|---|---|---|---|---|
| 09C RCSB PDB | Q6GG09 | 488.2 Da LogP 4.68 TPSA 72.7 | ✓ Ro5 | ✓ Clean |
c1cc2c(cc1Br)[nH]cc2[C@H]3C(=O)NCC(N3)c4c[nH]c5…
|
|
| 7Y0 RCSB PDB | P14618 | 620.3 Da LogP 5.60 TPSA 102.2 | 2 viol. | ✓ Clean |
Cn1cc(cc1C(=O)NCCNC(=O)c2cc(cn2C)C(=O)c3cccc(c3…
|
|
| B3P RCSB PDB | P14618 | 282.3 Da LogP -4.01 TPSA 145.4 | 1 viol. | ✓ Clean |
C(CNC(CO)(CO)CO)CNC(CO)(CO)CO
|
|
| ETE RCSB PDB | P11974 | 208.3 Da LogP -0.33 TPSA 57.2 | ✓ Ro5 | ✓ Clean |
COCCOCCOCCOCCO
|
|
| MLI RCSB PDB | P14618 | 102.0 Da LogP -3.12 TPSA 80.3 | ✓ Ro5 | ✓ Clean |
C(C(=O)[O-])C(=O)[O-]
|
|
| NZT RCSB PDB | P14618 | 474.5 Da LogP 2.79 TPSA 108.4 | ✓ Ro5 | ✓ Clean |
c1cc2cccnc2c(c1)S(=O)(=O)Nc3ccc(cc3)C(=O)N4CCN(…
|
|
| OXL RCSB PDB | P11974 | 88.0 Da LogP -3.51 TPSA 80.3 | ✓ Ro5 | ✓ Clean |
C(=O)(C(=O)[O-])[O-]
|
|
| PEQ RCSB PDB | P11974 | 170.1 Da LogP -0.43 TPSA 104.1 | ✓ Ro5 | ✓ Clean |
C[C@@H](C(=O)O)OP(=O)(O)O
|
|
| PYR RCSB PDB | P11974 | 88.1 Da LogP -0.34 TPSA 54.4 | ✓ Ro5 | ✓ Clean |
CC(=O)C(=O)O
|
|
| R5P RCSB PDB | P9WKE5 | 230.1 Da LogP -2.62 TPSA 144.5 | ✓ Ro5 | ✓ Clean |
C(C(C(C(C=O)O)O)O)OP(=O)(O)O
|
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 |
|---|---|---|---|---|---|---|
| CHEMBL3897760 ChEMBL | Q6GG09 | 8.52 | 428.1 Da LogP 4.78 TPSA 62.2 | ✓ Ro5 | ✓ Clean |
O=C(Nc1nc2ccc(Br)cc2s1)c1cc(Br)ccc1O
|
| CHEMBL4071498 ChEMBL | P14618 | 8.49 | 606.3 Da LogP 5.56 TPSA 102.2 | 2 viol. | ✓ Clean |
Cn1cc(C(=O)c2cccc(Cl)c2Cl)cc1C(=O)NCNC(=O)c1cc(…
|
| CHEMBL76232 ChEMBL | P14618 | 8.30 | 147.1 Da LogP -0.74 TPSA 100.6 | ✓ Ro5 | ✓ Clean |
N[C@H](CCC(=O)O)C(=O)O
|
| CHEMBL168461 ChEMBL | P14618 | 8.10 | 191.3 Da LogP -0.58 TPSA 101.7 | ✓ Ro5 | ✓ Clean |
N/C(S)=N/CCC[C@@H](N)C(=O)O
|
| CHEMBL1094 ChEMBL | P14618 | 8.00 | 238.2 Da LogP 0.96 TPSA 104.6 | ✓ Ro5 | ✓ Clean |
NC(=O)OCC(COC(N)=O)c1ccccc1
|
| CHEMBL3335791 ChEMBL | P14618 | 8.00 | 502.6 Da LogP 4.01 TPSA 91.8 | 1 viol. | ✓ Clean |
COc1ccccc1N1CCN(C(=O)c2ccc(NS(=O)(=O)c3cccc4ccc…
|
| CHEMBL3952026 ChEMBL | Q6GG09 | 7.96 | 411.1 Da LogP 4.05 TPSA 78.0 | ✓ Ro5 | ✓ Clean |
O=C(Nc1nc2cc(Br)ccc2[nH]1)c1cc(Br)ccc1O
|
| CHEMBL2206712 ChEMBL | Q6GG09 | 7.82 | 426.2 Da LogP 4.21 TPSA 77.5 | ✓ Ro5 | ✓ Clean |
C/C(=N\NC(=O)c1cc(Br)ccc1O)c1cc2c(F)c(F)c(F)cc2…
|
| CHEMBL541209 ChEMBL | Q6GG09 | 7.80 | 488.2 Da LogP 4.68 TPSA 72.7 | ✓ Ro5 | ✓ Clean |
O=C1NC[C@@H](c2c[nH]c3cc(Br)ccc23)N[C@H]1c1c[nH…
|
| CHEMBL2206719 ChEMBL | Q6GG09 | 7.77 | 465.1 Da LogP 4.56 TPSA 66.6 | ✓ Ro5 | ✓ Clean |
CC(=NNC(=O)c1cc(Br)ccc1O)c1cc2ccc(Br)cc2n1C
|
| CHEMBL2206157 ChEMBL | Q6GG09 | 7.75 | 436.3 Da LogP 5.33 TPSA 77.5 | 1 viol. | Alert |
CC/C(=N\NC(=O)c1cc2ccccc2cc1O)c1cc2cc(Br)ccc2[n…
|
| CHEMBL2206709 ChEMBL | Q6GG09 | 7.70 | 408.2 Da LogP 4.07 TPSA 77.5 | ✓ Ro5 | ✓ Clean |
C/C(=N\NC(=O)c1cc(Br)ccc1O)c1cc2cc(F)c(F)cc2[nH…
|
| CHEMBL4299940 ChEMBL | P14618 | 7.70 | 450.6 Da LogP 3.20 TPSA 82.6 | ✓ Ro5 | ✓ Clean |
O=C(c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1)N1CCN(CC…
|
| FBP ChEMBL | P14618 | 7.64 | 340.1 Da LogP -2.99 TPSA 203.4 | 1 viol. | ✓ Clean |
C([C@@H]1[C@H]([C@@H]([C@](O1)(COP(=O)(O)O)O)O)…
|
| P6F ChEMBL | P14618 | 7.64 | 340.1 Da LogP -3.14 TPSA 211.3 | 1 viol. | ✓ Clean |
C([C@H]([C@H]([C@@H](C(=O)COP(=O)(O)O)O)O)O)OP(…
|
| CHEMBL2206708 ChEMBL | Q6GG09 | 7.62 | 451.1 Da LogP 4.55 TPSA 77.5 | ✓ Ro5 | ✓ Clean |
C/C(=N\NC(=O)c1cc(Br)ccc1O)c1cc2ccc(Br)cc2[nH]1
|
| CHEMBL2206710 ChEMBL | Q6GG09 | 7.62 | 408.2 Da LogP 4.07 TPSA 77.5 | ✓ Ro5 | ✓ Clean |
C/C(=N\NC(=O)c1cc(Br)ccc1O)c1cc2c(F)c(F)ccc2[nH…
|
| CHEMBL2206155 ChEMBL | Q6GG09 | 7.58 | 422.3 Da LogP 4.94 TPSA 77.5 | ✓ Ro5 | Alert |
C/C(=N\NC(=O)c1cc2ccccc2cc1O)c1cc2cc(Br)ccc2[nH…
|
| CHEMBL1355710 ChEMBL | P14618 | 7.50 | 199.6 Da LogP 1.29 TPSA 63.3 | ✓ Ro5 | ✓ Clean |
N[C@H](Cc1ccc(Cl)cc1)C(=O)O
|
| CHEMBL2206154 ChEMBL | Q6GG09 | 7.38 | 343.4 Da LogP 4.18 TPSA 77.5 | ✓ Ro5 | Alert |
C/C(=N\NC(=O)c1cc2ccccc2cc1O)c1cc2ccccc2[nH]1
|
| CHEMBL2206703 ChEMBL | Q6GG09 | 7.37 | 498.1 Da LogP 4.39 TPSA 77.5 | ✓ Ro5 | ✓ Clean |
C/C(=N\NC(=O)c1cc(Br)ccc1O)c1cc2cc(I)ccc2[nH]1
|
| CHEMBL2206141 ChEMBL | Q6GG09 | 7.31 | 465.1 Da LogP 4.94 TPSA 77.5 | ✓ Ro5 | ✓ Clean |
CC/C(=N\NC(=O)c1cc(Br)ccc1O)c1cc2cc(Br)ccc2[nH]1
|
| CHEMBL2206702 ChEMBL | Q6GG09 | 7.31 | 451.1 Da LogP 4.55 TPSA 77.5 | ✓ Ro5 | ✓ Clean |
C/C(=N\NC(=O)c1cc(Br)ccc1O)c1cc2cc(Br)ccc2[nH]1
|
| CHEMBL2206725 ChEMBL | Q6GG09 | 7.31 | 390.2 Da LogP 3.93 TPSA 77.5 | ✓ Ro5 | ✓ Clean |
C/C(=N\NC(=O)c1cc(Br)ccc1O)c1cc2cc(F)ccc2[nH]1
|
| CHEMBL2206726 ChEMBL | Q6GG09 | 7.28 | 406.7 Da LogP 4.44 TPSA 77.5 | ✓ Ro5 | ✓ Clean |
C/C(=N\NC(=O)c1cc(Br)ccc1O)c1cc2cc(Cl)ccc2[nH]1
|
| CHEMBL2206722 ChEMBL | Q6GG09 | 7.26 | 440.2 Da LogP 4.22 TPSA 66.6 | ✓ Ro5 | ✓ Clean |
CC(=NNC(=O)c1cc(Br)ccc1O)c1cc2c(F)c(F)c(F)cc2n1C
|
| CHEMBL5179096 ChEMBL | P14618 | 7.25 | 562.7 Da LogP 5.54 TPSA 92.3 | 2 viol. | ✓ Clean |
O=C(c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1)N1CCC(C(…
|
| CHEMBL2206720 ChEMBL | Q6GG09 | 7.21 | 422.2 Da LogP 4.08 TPSA 66.6 | ✓ Ro5 | ✓ Clean |
CC(=NNC(=O)c1cc(Br)ccc1O)c1cc2cc(F)c(F)cc2n1C
|
| CHEMBL2206174 ChEMBL | Q6GG09 | 7.20 | 400.3 Da LogP 4.48 TPSA 66.5 | ✓ Ro5 | ✓ Clean |
CCOc1ccc(Br)cc1C(=O)N/N=C(\C)c1cc2ccccc2[nH]1
|
| CHEMBL2206176 ChEMBL | Q6GG09 | 7.19 | 410.3 Da LogP 4.10 TPSA 66.5 | ✓ Ro5 | ✓ Clean |
C#CCOc1ccccc1C(=O)N/N=C(\C)c1cc2cc(Br)ccc2[nH]1
|
| CHEMBL2206177 ChEMBL | Q6GG09 | 7.13 | 451.1 Da LogP 4.55 TPSA 77.5 | ✓ Ro5 | ✓ Clean |
C/C(=N\NC(=O)c1cc(Br)cc(Br)c1O)c1cc2ccccc2[nH]1
|
| CHEMBL2206159 ChEMBL | Q6GG09 | 7.10 | 450.3 Da LogP 5.34 TPSA 66.6 | 1 viol. | Alert |
CCC(=NNC(=O)c1cc2ccccc2cc1O)c1cc2cc(Br)ccc2n1C
|
| CHEMBL1091056 ChEMBL | P14618 | 7.07 | 473.5 Da LogP 2.58 TPSA 87.7 | ✓ Ro5 | ✓ Clean |
Cc1nc2cc(S(=O)(=O)N3CCN(S(=O)(=O)c4c(F)cccc4F)C…
|
| CHEMBL2206724 ChEMBL | Q6GG09 | 7.07 | 372.2 Da LogP 3.79 TPSA 77.5 | ✓ Ro5 | ✓ Clean |
C/C(=N\NC(=O)c1cc(Br)ccc1O)c1cc2ccccc2[nH]1
|
| I30 ChEMBL | Q6GG09 | 7.04 | 373.2 Da LogP 3.19 TPSA 90.4 | ✓ Ro5 | ✓ Clean |
C/C(=N\NC(=O)c1cc(ccc1O)Br)/c2[nH]c3ccccc3n2
|
| CHEMBL3903225 ChEMBL | Q6GG09 | 6.99 | 351.0 Da LogP 5.36 TPSA 15.8 | 1 viol. | ✓ Clean |
Brc1ccc(-c2c[nH]c3cc(Br)ccc23)cc1
|
| CHEMBL1348360 ChEMBL | P14618 | 6.95 | 491.6 Da LogP 3.44 TPSA 109.5 | ✓ Ro5 | ✓ Clean |
COc1ccccc1CNC(=O)COC(=O)[C@H](Cc1c[nH]c2ccccc12…
|
| CHEMBL2206158 ChEMBL | Q6GG09 | 6.94 | 436.3 Da LogP 4.95 TPSA 66.6 | ✓ Ro5 | Alert |
CC(=NNC(=O)c1cc2ccccc2cc1O)c1cc2cc(Br)ccc2n1C
|
| CHEMBL2206139 ChEMBL | Q6GG09 | 6.90 | 386.2 Da LogP 4.18 TPSA 77.5 | ✓ Ro5 | ✓ Clean |
CC/C(=N\NC(=O)c1cc(Br)ccc1O)c1cc2ccccc2[nH]1
|
| CHEMBL2206716 ChEMBL | Q6GG09 | 6.84 | 465.1 Da LogP 4.56 TPSA 66.6 | ✓ Ro5 | ✓ Clean |
CC(=NNC(=O)c1cc(Br)ccc1O)c1cc2cc(Br)ccc2n1C
|
| CHEMBL2206721 ChEMBL | Q6GG09 | 6.84 | 422.2 Da LogP 4.08 TPSA 66.6 | ✓ Ro5 | ✓ Clean |
CC(=NNC(=O)c1cc(Br)ccc1O)c1cc2c(F)c(F)ccc2n1C
|
| CHEMBL2206171 ChEMBL | Q6GG09 | 6.82 | 419.2 Da LogP 3.63 TPSA 77.5 | ✓ Ro5 | ✓ Clean |
C/C(=N\NC(=O)c1cc(I)ccc1O)c1cc2ccccc2[nH]1
|
| CHEMBL2206142 ChEMBL | Q6GG09 | 6.78 | 479.2 Da LogP 4.95 TPSA 66.6 | ✓ Ro5 | ✓ Clean |
CCC(=NNC(=O)c1cc(Br)ccc1O)c1cc2cc(Br)ccc2n1C
|
| CHEMBL2206714 ChEMBL | Q6GG09 | 6.78 | 404.2 Da LogP 3.94 TPSA 66.6 | ✓ Ro5 | ✓ Clean |
CC(=NNC(=O)c1cc(Br)ccc1O)c1cc2cc(F)ccc2n1C
|
| CHEMBL2206706 ChEMBL | Q6GG09 | 6.75 | 402.2 Da LogP 3.80 TPSA 86.7 | ✓ Ro5 | ✓ Clean |
COc1ccc2[nH]c(/C(C)=N/NC(=O)c3cc(Br)ccc3O)cc2c1
|
| CHEMBL2206173 ChEMBL | Q6GG09 | 6.74 | 386.2 Da LogP 4.09 TPSA 66.5 | ✓ Ro5 | ✓ Clean |
COc1ccc(Br)cc1C(=O)N/N=C(\C)c1cc2ccccc2[nH]1
|
| CHEMBL1386652 ChEMBL | P14618 | 6.70 | 482.6 Da LogP 3.12 TPSA 73.8 | ✓ Ro5 | ✓ Clean |
O=C(C1CCCN(S(=O)(=O)c2cccc3cccnc23)C1)N1CCN(c2c…
|
| CHEMBL2206705 ChEMBL | Q6GG09 | 6.67 | 388.2 Da LogP 3.50 TPSA 97.7 | ✓ Ro5 | ✓ Clean |
C/C(=N\NC(=O)c1cc(Br)ccc1O)c1cc2cc(O)ccc2[nH]1
|
| CHEMBL2206162 ChEMBL | Q6GG09 | 6.65 | 390.3 Da LogP 3.92 TPSA 74.6 | ✓ Ro5 | ✓ Clean |
CC(=NNC(=O)c1cc(Br)ccc1O)c1nc2ccccc2s1
|
| CHEMBL2206165 ChEMBL | Q6GG09 | 6.64 | 387.2 Da LogP 3.20 TPSA 79.5 | ✓ Ro5 | ✓ Clean |
CC(=NNC(=O)c1cc(Br)ccc1O)c1nc2ccccc2n1C
|
| CHEMBL2206715 ChEMBL | Q6GG09 | 6.64 | 420.7 Da LogP 4.45 TPSA 66.6 | ✓ Ro5 | ✓ Clean |
CC(=NNC(=O)c1cc(Br)ccc1O)c1cc2cc(Cl)ccc2n1C
|
| CHEMBL2206175 ChEMBL | Q6GG09 | 6.60 | 430.3 Da LogP 4.46 TPSA 75.7 | ✓ Ro5 | ✓ Clean |
CCOCOc1ccccc1C(=O)N/N=C(\C)c1cc2cc(Br)ccc2[nH]1
|
| CHEMBL2206723 ChEMBL | Q6GG09 | 6.54 | 389.3 Da LogP 4.52 TPSA 61.7 | ✓ Ro5 | ✓ Clean |
C/C(=N\NC(=O)c1cc(Br)ccc1O)c1cc2ccccc2s1
|
| CHEMBL2206180 ChEMBL | Q6GG09 | 6.49 | 402.2 Da LogP 3.80 TPSA 86.7 | ✓ Ro5 | ✓ Clean |
COc1cc(O)c(C(=O)N/N=C(\C)c2cc3ccccc3[nH]2)cc1Br
|
| CHEMBL3924040 ChEMBL | Q6GG09 | 6.46 | 342.2 Da LogP 4.53 TPSA 53.1 | ✓ Ro5 | ✓ Clean |
O=C(/C=C/c1cc2ccc(Br)cc2[nH]1)c1ccccc1O
|
| CHEMBL2206713 ChEMBL | Q6GG09 | 6.42 | 386.2 Da LogP 3.80 TPSA 66.6 | ✓ Ro5 | ✓ Clean |
CC(=NNC(=O)c1cc(Br)ccc1O)c1cc2ccccc2n1C
|
| CHEMBL1256516 ChEMBL | P14618 | 6.40 | 213.2 Da LogP -0.24 TPSA 124.0 | ✓ Ro5 | Alert |
N[C@@H](Cc1cc(O)c(O)cc1O)C(=O)O
|
| CHEMBL2206140 ChEMBL | Q6GG09 | 6.35 | 372.2 Da LogP 3.70 TPSA 66.5 | ✓ Ro5 | ✓ Clean |
COc1ccc(Br)cc1C(=O)N/N=C/c1cc2ccccc2[nH]1
|
| CHEMBL2206151 ChEMBL | Q6GG09 | 6.35 | 434.3 Da LogP 4.82 TPSA 77.5 | ✓ Ro5 | ✓ Clean |
O=C(NN=C(c1ccccc1)c1cc2ccccc2[nH]1)c1cc(Br)ccc1O
|
| CHEMBL2206144 ChEMBL | Q6GG09 | 6.34 | 400.3 Da LogP 4.19 TPSA 66.6 | ✓ Ro5 | ✓ Clean |
CCC(=NNC(=O)c1cc(Br)ccc1O)c1cc2ccccc2n1C
|
| CHEMBL2206181 ChEMBL | Q6GG09 | 6.32 | 433.2 Da LogP 3.64 TPSA 66.6 | ✓ Ro5 | ✓ Clean |
CC(=NNC(=O)c1cc(I)ccc1O)c1cc2ccccc2n1C
|
| CHEMBL4164653 ChEMBL | P14618 | 6.28 | 508.7 Da LogP 4.11 TPSA 95.4 | 1 viol. | ✓ Clean |
O=S(=O)(Nc1ccc(C2(O)CSC(=S)N2Cc2cccnc2)cc1)c1cc…
|
| CHEMBL3932979 ChEMBL | Q6GG09 | 6.26 | 342.2 Da LogP 4.53 TPSA 53.1 | ✓ Ro5 | ✓ Clean |
O=C(/C=C/c1cc2ccccc2[nH]1)c1ccc(Br)cc1O
|
| CHEMBL5618275 ChEMBL | P14618 | 6.17 | 574.5 Da LogP 4.62 TPSA 88.2 | 1 viol. | ✓ Clean |
CCOc1ccc(Br)cc1S(=O)(=O)Nc1ccc(C(=O)N2CCN(c3ccc…
|
| CHEMBL2206718 ChEMBL | Q6GG09 | 6.10 | 416.3 Da LogP 3.81 TPSA 75.8 | ✓ Ro5 | ✓ Clean |
COc1ccc2c(c1)cc(C(C)=NNC(=O)c1cc(Br)ccc1O)n2C
|
| CHEMBL2206183 ChEMBL | Q6GG09 | 6.08 | 416.3 Da LogP 3.81 TPSA 75.8 | ✓ Ro5 | ✓ Clean |
COc1cc(O)c(C(=O)NN=C(C)c2cc3ccccc3n2C)cc1Br
|
| CHEMBL2206701 ChEMBL | Q6GG09 | 6.06 | 358.2 Da LogP 3.40 TPSA 77.5 | ✓ Ro5 | ✓ Clean |
O=C(N/N=C/c1cc2ccccc2[nH]1)c1cc(Br)ccc1O
|
| CHEMBL3339205 ChEMBL | Q6GG09 | 6.05 | 305.3 Da LogP 4.34 TPSA 74.7 | ✓ Ro5 | ✓ Clean |
O=[N+]([O-])c1ccc2c(CCc3c[nH]c4ccccc34)c[nH]c2c1
|
| CHEMBL1588121 ChEMBL | P14618 | 6.00 | 329.4 Da LogP 2.51 TPSA 65.6 | ✓ Ro5 | ✓ Clean |
CCOC(=O)N1CCN(C(C)C(=O)c2c[nH]c3ccccc23)CC1
|
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 |
|---|---|---|---|---|---|
| ZINC11680412 ZINC | 1.000 | 340.1 Da LogP -2.99 TPSA 203.4 | 1 viol. | ✓ Clean |
O=P(O)(O)OC[C@H]1O[C@](O)(COP(=O)(O)O)[C@H](O)[…
|
| ZINC11680415 ZINC | 1.000 | 340.1 Da LogP -2.99 TPSA 203.4 | 1 viol. | ✓ Clean |
O=P(O)(O)OC[C@H]1O[C@](O)(COP(=O)(O)O)[C@H](O)[…
|
| ZINC140430983 ZINC | 1.000 | 450.6 Da LogP 3.20 TPSA 82.6 | ✓ Ro5 | ✓ Clean |
O=C(c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1)N1CCN(CC…
|
| ZINC1530556 ZINC | 1.000 | 230.1 Da LogP -2.62 TPSA 144.5 | ✓ Ro5 | ✓ Clean |
O=C[C@H](O)[C@@H](O)[C@H](O)COP(=O)(O)O
|
| ZINC1530803 ZINC | 1.000 | 238.2 Da LogP 0.96 TPSA 104.6 | ✓ Ro5 | ✓ Clean |
NC(=O)OCC(COC(N)=O)c1ccccc1
|
| ZINC1580161 ZINC | 1.000 | 208.3 Da LogP -0.33 TPSA 57.2 | ✓ Ro5 | ✓ Clean |
COCCOCCOCCOCCO
|
| ZINC16052118 ZINC | 1.000 | 340.4 Da LogP -0.28 TPSA 84.8 | ✓ Ro5 | ✓ Clean |
COCCOCCOCCOCCOCCOCCOCCO
|
| ZINC16052257 ZINC | 1.000 | 384.5 Da LogP -0.26 TPSA 94.1 | ✓ Ro5 | ✓ Clean |
COCCOCCOCCOCCOCCOCCOCCOCCO
|
| ZINC2012718 ZINC | 1.000 | 213.2 Da LogP -0.24 TPSA 124.0 | ✓ Ro5 | Alert |
N[C@@H](Cc1cc(O)c(O)cc1O)C(=O)O
|
| ZINC2140959 ZINC | 1.000 | 213.2 Da LogP -0.24 TPSA 124.0 | ✓ Ro5 | Alert |
N[C@H](Cc1cc(O)c(O)cc1O)C(=O)O
|
| ZINC22116391 ZINC | 1.000 | 230.1 Da LogP -2.62 TPSA 144.5 | ✓ Ro5 | ✓ Clean |
O=C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O
|
| ZINC34317654 ZINC | 1.000 | 472.6 Da LogP -0.23 TPSA 112.5 | 1 viol. | ✓ Clean |
COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO
|
| ZINC35851503 ZINC | 1.000 | 329.4 Da LogP 2.51 TPSA 65.6 | ✓ Ro5 | ✓ Clean |
CCOC(=O)N1CCN([C@@H](C)C(=O)c2c[nH]c3ccccc23)CC1
|
| ZINC35851504 ZINC | 1.000 | 329.4 Da LogP 2.51 TPSA 65.6 | ✓ Ro5 | ✓ Clean |
CCOC(=O)N1CCN([C@H](C)C(=O)c2c[nH]c3ccccc23)CC1
|
| ZINC3606137 ZINC | 1.000 | 230.1 Da LogP -2.62 TPSA 144.5 | ✓ Ro5 | ✓ Clean |
O=C[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O
|
| ZINC3869426 ZINC | 1.000 | 230.1 Da LogP -2.62 TPSA 144.5 | ✓ Ro5 | ✓ Clean |
O=C[C@@H](O)[C@@H](O)[C@@H](O)COP(=O)(O)O
|
| ZINC3869914 ZINC | 1.000 | 340.1 Da LogP -2.99 TPSA 203.4 | 1 viol. | ✓ Clean |
O=P(O)(O)OC[C@H]1O[C@@](O)(COP(=O)(O)O)[C@@H](O…
|
| ZINC3869915 ZINC | 1.000 | 340.1 Da LogP -2.99 TPSA 203.4 | 1 viol. | ✓ Clean |
O=P(O)(O)OC[C@@H]1O[C@@](O)(COP(=O)(O)O)[C@@H](…
|
| ZINC3869916 ZINC | 1.000 | 340.1 Da LogP -2.99 TPSA 203.4 | 1 viol. | ✓ Clean |
O=P(O)(O)OC[C@H]1O[C@@](O)(COP(=O)(O)O)[C@@H](O…
|
| ZINC3869917 ZINC | 1.000 | 340.1 Da LogP -2.99 TPSA 203.4 | 1 viol. | ✓ Clean |
O=P(O)(O)OC[C@@H]1O[C@@](O)(COP(=O)(O)O)[C@@H](…
|
| ZINC4096694 ZINC | 1.000 | 340.1 Da LogP -2.99 TPSA 203.4 | 1 viol. | ✓ Clean |
O=P(O)(O)OC[C@H]1O[C@](O)(COP(=O)(O)O)[C@@H](O)…
|
| ZINC44076059 ZINC | 1.000 | 428.5 Da LogP -0.24 TPSA 103.3 | ✓ Ro5 | ✓ Clean |
COCCOCCOCCOCCOCCOCCOCCOCCOCCO
|
| ZINC4521259 ZINC | 1.000 | 282.3 Da LogP -4.01 TPSA 145.4 | 1 viol. | ✓ Clean |
OCC(CO)(CO)NCCCNC(CO)(CO)CO
|
| ZINC5210101 ZINC | 1.000 | 252.3 Da LogP -0.31 TPSA 66.4 | ✓ Ro5 | ✓ Clean |
COCCOCCOCCOCCOCCO
|
| ZINC5997860 ZINC | 1.000 | 296.4 Da LogP -0.29 TPSA 75.6 | ✓ Ro5 | ✓ Clean |
COCCOCCOCCOCCOCCOCCO
|
| ZINC8551307 ZINC | 1.000 | 230.1 Da LogP -2.62 TPSA 144.5 | ✓ Ro5 | ✓ Clean |
O=C[C@H](O)[C@H](O)[C@@H](O)COP(=O)(O)O
|
| ZINC8551308 ZINC | 1.000 | 230.1 Da LogP -2.62 TPSA 144.5 | ✓ Ro5 | ✓ Clean |
O=C[C@H](O)[C@@H](O)[C@@H](O)COP(=O)(O)O
|
| ZINC8692201 ZINC | 1.000 | 491.6 Da LogP 3.44 TPSA 109.5 | ✓ Ro5 | ✓ Clean |
COc1ccccc1CNC(=O)COC(=O)[C@H](Cc1c[nH]c2ccccc12…
|
| ZINC44284603 ZINC | 0.893 | 275.7 Da LogP 2.96 TPSA 63.3 | ✓ Ro5 | ✓ Clean |
N[C@@H](Cc1ccc(-c2ccc(Cl)cc2)cc1)C(=O)O
|
| ZINC44284605 ZINC | 0.893 | 275.7 Da LogP 2.96 TPSA 63.3 | ✓ Ro5 | ✓ Clean |
N[C@H](Cc1ccc(-c2ccc(Cl)cc2)cc1)C(=O)O
|
| ZINC100033330 ZINC | 0.889 | 260.1 Da LogP -3.26 TPSA 164.8 | 1 viol. | ✓ Clean |
O=C[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)COP(=O)(O)O
|
| ZINC100067275 ZINC | 0.889 | 260.1 Da LogP -3.26 TPSA 164.8 | 1 viol. | ✓ Clean |
O=C[C@H](O)[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O
|
| ZINC100889630 ZINC | 0.889 | 260.1 Da LogP -3.26 TPSA 164.8 | 1 viol. | ✓ Clean |
O=C[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)COP(=O)(O)O
|
| ZINC104861723 ZINC | 0.889 | 260.1 Da LogP -3.26 TPSA 164.8 | 1 viol. | ✓ Clean |
O=C[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)COP(=O)(O…
|
| ZINC12503760 ZINC | 0.889 | 260.1 Da LogP -3.26 TPSA 164.8 | 1 viol. | ✓ Clean |
O=C[C@H](O)[C@H](O)[C@H](O)[C@@H](O)COP(=O)(O)O
|
| ZINC12503763 ZINC | 0.889 | 260.1 Da LogP -3.26 TPSA 164.8 | 1 viol. | ✓ Clean |
O=C[C@H](O)[C@H](O)[C@@H](O)[C@H](O)COP(=O)(O)O
|
| ZINC19850142 ZINC | 0.889 | 260.1 Da LogP -3.26 TPSA 164.8 | 1 viol. | ✓ Clean |
O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O
|
| ZINC2508229 ZINC | 0.889 | 260.1 Da LogP -3.26 TPSA 164.8 | 1 viol. | ✓ Clean |
O=C[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O
|
| ZINC4545927 ZINC | 0.889 | 260.1 Da LogP -3.26 TPSA 164.8 | 1 viol. | ✓ Clean |
O=C[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)COP(=O)(…
|
| ZINC4545928 ZINC | 0.889 | 260.1 Da LogP -3.26 TPSA 164.8 | 1 viol. | ✓ Clean |
O=C[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)COP(=O)(O…
|
| ZINC4545929 ZINC | 0.889 | 260.1 Da LogP -3.26 TPSA 164.8 | 1 viol. | ✓ Clean |
O=C[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)COP(=O)(O…
|
| ZINC8997494 ZINC | 0.833 | 349.2 Da LogP 4.02 TPSA 62.2 | ✓ Ro5 | ✓ Clean |
O=C(Nc1nc2ccc(Br)cc2s1)c1ccccc1O
|
| ZINC408136 ZINC | 0.814 | 332.2 Da LogP 3.28 TPSA 78.0 | ✓ Ro5 | ✓ Clean |
O=C(Nc1nc2ccccc2[nH]1)c1cc(Br)ccc1O
|
| ZINC8774478 ZINC | 0.800 | 491.6 Da LogP 3.44 TPSA 109.5 | ✓ Ro5 | ✓ Clean |
COc1ccc(CNC(=O)COC(=O)[C@H](Cc2c[nH]c3ccccc23)N…
|
| ZINC1391030 ZINC | 0.795 | 311.2 Da LogP 2.92 TPSA 51.1 | ✓ Ro5 | ✓ Clean |
CNC(=O)c1cc(C(=O)c2cccc(Cl)c2Cl)cn1C
|
| ZINC3297221 ZINC | 0.790 | 461.5 Da LogP 3.43 TPSA 100.3 | ✓ Ro5 | ✓ Clean |
O=C(COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)c1cccs…
|
| ZINC3240648 ZINC | 0.785 | 477.5 Da LogP 3.76 TPSA 109.5 | ✓ Ro5 | ✓ Clean |
COc1ccccc1NC(=O)COC(=O)[C@H](Cc1c[nH]c2ccccc12)…
|
| ZINC113264413 ZINC | 0.778 | 317.4 Da LogP 3.98 TPSA 63.3 | ✓ Ro5 | ✓ Clean |
N[C@@H](Cc1ccc(-c2ccc(-c3ccccc3)cc2)cc1)C(=O)O
|
| ZINC113264415 ZINC | 0.778 | 317.4 Da LogP 3.98 TPSA 63.3 | ✓ Ro5 | ✓ Clean |
N[C@H](Cc1ccc(-c2ccc(-c3ccccc3)cc2)cc1)C(=O)O
|
| ZINC2244338 ZINC | 0.778 | 241.3 Da LogP 2.31 TPSA 63.3 | ✓ Ro5 | ✓ Clean |
N[C@H](Cc1ccc(-c2ccccc2)cc1)C(=O)O
|
PDB and ChEMBL records on this protein are shown in full. ChEMBL records from similar proteins are capped at the top 100 per protein (by pchembl) and ZINC at the top 50 (Tanimoto ≥ 0.5). ADME columns are descriptor-based screening flags, not experimental toxicity results.