Length
480
Pocket druggability
0.537
Metabolic reactions
4
Chokepoint
No
Direct ligand evidence
0
114 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
Central metabolic position
More central than 99.6% of genes in this genome.
Core gene across strains
Marked as conserved by both pan-genome tools: Roary and CoreCruncher.
Moderate predicted binding pocket
FPocket selected-pocket score 0.54. This supports review but is not experimental validation.
Second pocket predictor agrees
P2Rank predicted binding-site probability 0.83.
Review the complete evidence below
Risks to review
Human similarity
Top human hit identity: 50%. This target also has a predicted binding pocket (FPocket 0.54) — check the ligand evidence before deprioritizing on off-target risk alone.
Microbiome similarity
179 of 4744 screened genomes (3.8%) have a significant similarity hit. This target also has a predicted binding pocket (FPocket 0.54) — check the ligand evidence before deprioritizing on off-target risk alone.
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 (%)
- 50.0 Lower values reduce human off-target concern.
- Human E-value
- 5.61e-06
- Gut microbiome similarity
- 3.8% of screened genomes Lower prevalence suggests narrower overlap with the screened gut microbiome.
Essentiality
- Essential (DEG)
- Y
- DEG identity (%)
- 76.875 Higher values support similarity to known essential genes.
- DEG E-value
- 0.0 Smaller values mean stronger essential-gene similarity.
Localization
- Localization
- Cytoplasmic
Structure confidence
- ColabFold pLDDT
- 94.37 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
0.537
P2Rank
0.828
ColabFold model
Core conservation
Conserved core gene
Gut microbiome
179 / 4744
genomes with a hit
Cross-references
External database identifiers for this protein, its structures, ligands, and metabolic reactions.
Sequence
Chemistry
ChEMBL
CHEMBL3897760
ChEMBL
CHEMBL3952026
ChEMBL
CHEMBL2206712
ChEMBL
CHEMBL541209
ChEMBL
CHEMBL2206719
ChEMBL
CHEMBL2206157
ChEMBL
CHEMBL2206709
ChEMBL
CHEMBL2206708
ChEMBL
CHEMBL2206710
ChEMBL
CHEMBL2206155
ChEMBL
CHEMBL2206154
ChEMBL
CHEMBL2206703
ChEMBL
CHEMBL2206141
ChEMBL
CHEMBL2206702
ChEMBL
CHEMBL2206725
ChEMBL
CHEMBL2206726
ChEMBL
CHEMBL2206722
ChEMBL
CHEMBL2206720
ChEMBL
CHEMBL2206174
ChEMBL
CHEMBL2206176
ChEMBL
CHEMBL2206177
ChEMBL
CHEMBL2206159
ChEMBL
CHEMBL2206724
ChEMBL
I30
ChEMBL
CHEMBL3903225
ChEMBL
CHEMBL2206158
ChEMBL
CHEMBL2206139
ChEMBL
CHEMBL2206716
ChEMBL
CHEMBL2206721
ChEMBL
CHEMBL2206171
ChEMBL
CHEMBL2206142
ChEMBL
CHEMBL2206714
ChEMBL
CHEMBL2206706
ChEMBL
CHEMBL2206173
ChEMBL
CHEMBL2206705
ChEMBL
CHEMBL2206162
ChEMBL
CHEMBL2206165
ChEMBL
CHEMBL2206715
ChEMBL
CHEMBL2206175
ChEMBL
CHEMBL2206723
ChEMBL
CHEMBL2206180
ChEMBL
CHEMBL3924040
ChEMBL
CHEMBL2206713
ChEMBL
CHEMBL216504
ChEMBL
CHEMBL2206140
ChEMBL
CHEMBL2206151
ChEMBL
CHEMBL2206144
ChEMBL
CHEMBL2206181
ChEMBL
CHEMBL3932979
ChEMBL
CHEMBL2206718
ChEMBL
CHEMBL413376
ChEMBL
CHEMBL2206183
ChEMBL
CHEMBL2206701
ChEMBL
CHEMBL3339205
Sequence
Primary amino-acid sequence viewer.
MSRRLRRTKIVTTLGPATDRDNNLEKVIAAGANVVRMNFSHGTPEDHQLRADKVREIAAKLGRHVAILGDLQGPKIRVSTFKEGKIFLNVGDKFLLDANLGKGEGDKEKVGIDYKGLPADVVPGDILLLDDGRVQLKVLEVQGMKVFTEVTVGGPLSNNKGINKLGGGLSAEALTDKDKADIVTAAKIGVDYLAVSFPRCGEDLNYARRLARDAGCDAKIVAKVERAEAVCDQDAMDDVILASDVVMVARGDLGVEIGDPELVGIQKALIRRARQLNRSVITATQMMESMITNPMPTRAEVMDVANAVLDGTDAVMLSAETAAGQYPSETVAAMARVCLGAEKIPSLNVSKHRLDVQFDNVEEAIAMSAMYAANHLKGITAIITMTESGRTALMTSRISSGLPIFALSRHERTLNLTALYRGVTPVFFDSQNDGVAAAHDAVNLLRDKGYLVSGDLVVVTQGDVMSTIGSTNTTRILTVE
Functional annotations
Enzyme classification and Gene Ontology terms linked to this protein.
1 EC
7 GO
Enzyme Commission (EC)
1Gene Ontology (GO)
7- 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.
- GO:0030955 Binding to a potassium ion (K+).
- GO:0004743 Catalysis of the reaction: ADP + H+ + phosphoenolpyruvate = ATP + pyruvate.
- GO:0000287 Binding to a magnesium (Mg) ion.
- 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: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.
Sequence domains and features
Domain and signature matches imported from InterPro and related databases.
40 records
Show feature table
| Start | End | DB | Term | Name |
|---|---|---|---|---|
| 218 | 230 | ProSitePatterns | PS00110 | Pyruvate kinase active site signature. |
| 218 | 230 | InterPro | IPR018209 | Pyruvate kinase, active site |
| 3 | 459 | PANTHER | PTHR11817 | PYRUVATE KINASE |
| 3 | 459 | InterPro | IPR001697 | Pyruvate kinase |
| 329 | 479 | SUPERFAMILY | SSF52935 | PK C-terminal domain-like |
| 329 | 479 | InterPro | IPR036918 | Pyruvate kinase, C-terminal domain superfamily |
| 345 | 478 | FunFam | G3DSA:3.40.1380.20:FF:000004 | Pyruvate kinase |
| 8 | 338 | Gene3D | G3DSA:3.20.20.60 | - |
| 8 | 338 | InterPro | IPR040442 | Pyruvate kinase-like domain superfamily |
| 363 | 477 | Pfam | PF02887 | Pyruvate kinase, alpha/beta domain |
| 363 | 477 | InterPro | IPR015795 | Pyruvate kinase, C-terminal |
| 341 | 478 | Gene3D | G3DSA:3.40.1380.20 | - |
| 341 | 478 | InterPro | IPR036918 | Pyruvate kinase, C-terminal domain superfamily |
| 6 | 344 | Pfam | PF00224 | Pyruvate kinase, barrel domain |
| 6 | 344 | InterPro | IPR015793 | Pyruvate kinase, barrel |
| 4 | 344 | SUPERFAMILY | SSF51621 | Phosphoenolpyruvate/pyruvate domain |
| 4 | 344 | InterPro | IPR015813 | Pyruvate/Phosphoenolpyruvate kinase-like domain superfamily |
| 75 | 171 | FunFam | G3DSA:2.40.33.10:FF:000002 | Pyruvate kinase |
| 74 | 168 | SUPERFAMILY | SSF50800 | PK beta-barrel domain-like |
| 74 | 168 | InterPro | IPR011037 | Pyruvate kinase-like, insert domain superfamily |
| 5 | 479 | CDD | cd00288 | Pyruvate_Kinase |
| 5 | 479 | InterPro | IPR001697 | Pyruvate kinase |
| 75 | 171 | Gene3D | G3DSA:2.40.33.10 | - |
| 75 | 171 | InterPro | IPR015806 | Pyruvate kinase, insert domain superfamily |
| 300 | 318 | PRINTS | PR01050 | Pyruvate kinase family signature |
| 300 | 318 | InterPro | IPR001697 | Pyruvate kinase |
| 319 | 335 | PRINTS | PR01050 | Pyruvate kinase family signature |
| 319 | 335 | InterPro | IPR001697 | Pyruvate kinase |
| 223 | 249 | PRINTS | PR01050 | Pyruvate kinase family signature |
| 223 | 249 | InterPro | IPR001697 | Pyruvate kinase |
| 275 | 299 | PRINTS | PR01050 | Pyruvate kinase family signature |
| 275 | 299 | InterPro | IPR001697 | Pyruvate kinase |
| 63 | 79 | PRINTS | PR01050 | Pyruvate kinase family signature |
| 63 | 79 | InterPro | IPR001697 | Pyruvate kinase |
| 250 | 274 | PRINTS | PR01050 | Pyruvate kinase family signature |
| 250 | 274 | InterPro | IPR001697 | Pyruvate kinase |
| 190 | 204 | PRINTS | PR01050 | Pyruvate kinase family signature |
| 190 | 204 | InterPro | IPR001697 | Pyruvate kinase |
| 6 | 479 | NCBIfam | TIGR01064 | pyruvate kinase |
| 6 | 479 | InterPro | IPR001697 | Pyruvate kinase |
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 #18
0.537
Surrounding area
Binding pockets · P2Rank
Probability: high ≥ 0.5 · medium 0.2–0.49 · low < 0.2
Site 1
P2Rank #1
0.828
Surrounding area
Site 2
P2Rank #2
0.289
Surrounding area
Site 3
P2Rank #3
0.268
Surrounding area
Site 4
P2Rank #4
0.051
Surrounding area
Binding pockets · FPocket
Druggability: high ≥ 0.7 · medium 0.4–0.69 · low < 0.4
Site 1
FPocket #12
0.516
Likely same site as P2Rank 1
6.8 Å
10 shared residues
77% of smaller site
Show in viewer
Surrounding area
Binding pockets · P2Rank
Probability: high ≥ 0.5 · medium 0.2–0.49 · low < 0.2
Site 1
P2Rank #1
0.662
Likely same site as FPocket 12
6.8 Å
10 shared residues
77% of smaller site
Show in viewer
Surrounding area
Site 2
P2Rank #2
0.324
Surrounding area
Site 3
P2Rank #3
0.105
Surrounding area
Site 4
P2Rank #4
0.07
Surrounding area
Site 5
P2Rank #5
0.044
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_A0A0H3GRZ9
|
AlphaFold DB | — | — | full sequence | — | Viewing |
|
ColabFold
VK055_0078
|
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.
114 records
Chemistry signal
Structural and bioactivity evidence are both available for this target.
Direct evidence
0
same-protein records
Transferred evidence
64
records from similar proteins
Structural ligands
10
0 loaded crystals
Measured bioactivity
54
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 |
|---|---|---|---|---|---|---|
| 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…
|
|
| LSA RCSB PDB | Q27686 | 183.2 Da LogP 0.12 TPSA 63.2 | ✓ Ro5 | ✓ Clean |
c1ccc2c(c1)C(=O)NS2(=O)=O
|
|
| OXL RCSB PDB | P9WKE5 | 88.0 Da LogP -3.51 TPSA 80.3 | ✓ Ro5 | ✓ Clean |
C(=O)(C(=O)[O-])[O-]
|
|
| PTK RCSB PDB | Q27686 | 522.5 Da LogP 1.57 TPSA 217.5 | 1 viol. | ✓ Clean |
c1cc2c(cc(c3c2c4c1c(cc(c4cc3)S(=O)(=O)O)S(=O)(=…
|
|
| QV6 RCSB PDB | Q27686 | 620.7 Da LogP 5.98 TPSA 166.9 | 2 viol. | Alert |
Cc1cc(c(cc1Nc2ccc(c3c2C(=O)c4ccccc4C3=O)Nc5c(cc…
|
|
| QV7 RCSB PDB | Q27686 | 672.7 Da LogP 4.36 TPSA 287.1 | 2 viol. | Alert |
c1cc(ccc1/N=N/c2ccc(c(c2)S(=O)(=O)O)/N=N/c3c4cc…
|
|
| QV8 RCSB PDB | Q27686 | 379.4 Da LogP 3.45 TPSA 100.5 | ✓ Ro5 | Alert |
c1ccc(cc1)Nc2cc(cc3c2C(=O)c4ccccc4C3=O)S(=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
|
|
| S62 RCSB PDB | Q27686 | 295.3 Da LogP 0.79 TPSA 121.6 | ✓ Ro5 | ✓ Clean |
c1cc2c(cc1S(=O)(=O)O)nc(s2)S(=O)(=O)O
|
|
| SVR RCSB PDB | Q27686 | 1297.3 Da LogP 6.74 TPSA 483.7 | 4 viol. | ✓ Clean |
Cc1ccc(cc1NC(=O)c2cccc(c2)NC(=O)Nc3cccc(c3)C(=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 ~3.0 nM | 428.1 Da LogP 4.78 TPSA 62.2 | ✓ Ro5 | ✓ Clean |
O=C(Nc1nc2ccc(Br)cc2s1)c1cc(Br)ccc1O
|
| CHEMBL3952026 ChEMBL | Q6GG09 | 7.96 ~11.0 nM | 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 ~15.1 nM | 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 ~15.8 nM | 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 ~17.0 nM | 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 ~17.8 nM | 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 ~20.0 nM | 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…
|
| CHEMBL2206708 ChEMBL | Q6GG09 | 7.62 ~24.0 nM | 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 ~24.0 nM | 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 ~26.3 nM | 422.3 Da LogP 4.94 TPSA 77.5 | ✓ Ro5 | Alert |
C/C(=N\NC(=O)c1cc2ccccc2cc1O)c1cc2cc(Br)ccc2[nH…
|
| CHEMBL2206154 ChEMBL | Q6GG09 | 7.38 ~41.7 nM | 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 ~42.7 nM | 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 ~49.0 nM | 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 ~49.0 nM | 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 ~49.0 nM | 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 ~52.5 nM | 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 ~55.0 nM | 440.2 Da LogP 4.22 TPSA 66.6 | ✓ Ro5 | ✓ Clean |
CC(=NNC(=O)c1cc(Br)ccc1O)c1cc2c(F)c(F)c(F)cc2n1C
|
| CHEMBL2206720 ChEMBL | Q6GG09 | 7.21 ~61.7 nM | 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 ~63.1 nM | 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 ~64.6 nM | 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 ~74.1 nM | 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 ~79.4 nM | 450.3 Da LogP 5.34 TPSA 66.6 | 1 viol. | Alert |
CCC(=NNC(=O)c1cc2ccccc2cc1O)c1cc2cc(Br)ccc2n1C
|
| CHEMBL2206724 ChEMBL | Q6GG09 | 7.07 ~85.1 nM | 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 ~91.2 nM | 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 ~102.3 nM | 351.0 Da LogP 5.36 TPSA 15.8 | 1 viol. | ✓ Clean |
Brc1ccc(-c2c[nH]c3cc(Br)ccc23)cc1
|
| CHEMBL2206158 ChEMBL | Q6GG09 | 6.94 ~114.8 nM | 436.3 Da LogP 4.95 TPSA 66.6 | ✓ Ro5 | Alert |
CC(=NNC(=O)c1cc2ccccc2cc1O)c1cc2cc(Br)ccc2n1C
|
| CHEMBL2206139 ChEMBL | Q6GG09 | 6.90 ~125.9 nM | 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 ~144.5 nM | 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 ~144.5 nM | 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 ~151.4 nM | 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 ~166.0 nM | 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 ~166.0 nM | 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 ~177.8 nM | 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 ~182.0 nM | 386.2 Da LogP 4.09 TPSA 66.5 | ✓ Ro5 | ✓ Clean |
COc1ccc(Br)cc1C(=O)N/N=C(\C)c1cc2ccccc2[nH]1
|
| CHEMBL2206705 ChEMBL | Q6GG09 | 6.67 ~213.8 nM | 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 ~223.9 nM | 390.3 Da LogP 3.92 TPSA 74.6 | ✓ Ro5 | ✓ Clean |
CC(=NNC(=O)c1cc(Br)ccc1O)c1nc2ccccc2s1
|
| CHEMBL2206165 ChEMBL | Q6GG09 | 6.64 ~229.1 nM | 387.2 Da LogP 3.20 TPSA 79.5 | ✓ Ro5 | ✓ Clean |
CC(=NNC(=O)c1cc(Br)ccc1O)c1nc2ccccc2n1C
|
| CHEMBL2206715 ChEMBL | Q6GG09 | 6.64 ~229.1 nM | 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 ~251.2 nM | 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 ~288.4 nM | 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 ~323.6 nM | 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 ~346.7 nM | 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 ~380.2 nM | 386.2 Da LogP 3.80 TPSA 66.6 | ✓ Ro5 | ✓ Clean |
CC(=NNC(=O)c1cc(Br)ccc1O)c1cc2ccccc2n1C
|
| CHEMBL216504 ChEMBL | Q27686 | 6.40 ~398.1 nM | 1162.9 Da LogP -16.41 TPSA 442.5 | 2 viol. | ✓ Clean |
O=C(Nc1cccc(C(=O)Nc2ccc(S(=O)(=O)[O-])c3cc(S(=O…
|
| CHEMBL2206140 ChEMBL | Q6GG09 | 6.35 ~446.7 nM | 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 ~446.7 nM | 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 ~457.1 nM | 400.3 Da LogP 4.19 TPSA 66.6 | ✓ Ro5 | ✓ Clean |
CCC(=NNC(=O)c1cc(Br)ccc1O)c1cc2ccccc2n1C
|
| CHEMBL2206181 ChEMBL | Q6GG09 | 6.32 ~478.6 nM | 433.2 Da LogP 3.64 TPSA 66.6 | ✓ Ro5 | ✓ Clean |
CC(=NNC(=O)c1cc(I)ccc1O)c1cc2ccccc2n1C
|
| CHEMBL3932979 ChEMBL | Q6GG09 | 6.26 ~549.5 nM | 342.2 Da LogP 4.53 TPSA 53.1 | ✓ Ro5 | ✓ Clean |
O=C(/C=C/c1cc2ccccc2[nH]1)c1ccc(Br)cc1O
|
| CHEMBL2206718 ChEMBL | Q6GG09 | 6.10 ~794.3 nM | 416.3 Da LogP 3.81 TPSA 75.8 | ✓ Ro5 | ✓ Clean |
COc1ccc2c(c1)cc(C(C)=NNC(=O)c1cc(Br)ccc1O)n2C
|
| CHEMBL413376 ChEMBL | Q27686 | 6.10 ~794.3 nM | 1429.2 Da LogP -13.29 TPSA 500.7 | 3 viol. | ✓ Clean |
Cc1ccc(C(=O)Nc2ccc(S(=O)(=O)[O-])c3cc(S(=O)(=O)…
|
| CHEMBL2206183 ChEMBL | Q6GG09 | 6.08 ~831.8 nM | 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 ~871.0 nM | 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 ~891.3 nM | 305.3 Da LogP 4.34 TPSA 74.7 | ✓ Ro5 | ✓ Clean |
O=[N+]([O-])c1ccc2c(CCc3c[nH]c4ccccc34)c[nH]c2c1
|
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 |
|---|---|---|---|---|---|
| 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
|
| ZINC1714720 ZINC | 1.000 | 295.3 Da LogP 0.79 TPSA 121.6 | ✓ Ro5 | ✓ Clean |
O=S(=O)(O)c1ccc2sc(S(=O)(=O)O)nc2c1
|
| 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
|
| 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
|
| 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
|
| 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
|
| ZINC2570006 ZINC | 0.792 | 394.4 Da LogP 2.49 TPSA 149.2 | ✓ Ro5 | ✓ Clean |
O=S(=O)(O)c1cc(S(=O)(=O)O)c2ccc3c(O)cc(O)c4ccc1…
|
| ZINC3594314 ZINC | 0.792 | 458.4 Da LogP 2.03 TPSA 183.3 | ✓ Ro5 | ✓ Clean |
O=S(=O)(O)c1cc(O)c2ccc3c(S(=O)(=O)O)cc(S(=O)(=O…
|
| ZINC1532601 ZINC | 0.778 | 200.1 Da LogP -1.98 TPSA 124.3 | ✓ Ro5 | ✓ Clean |
O=C[C@@H](O)[C@H](O)COP(=O)(O)O
|
| ZINC32786787 ZINC | 0.778 | 200.1 Da LogP -1.98 TPSA 124.3 | ✓ Ro5 | ✓ Clean |
O=C[C@H](O)[C@H](O)COP(=O)(O)O
|
| ZINC2568334 ZINC | 0.760 | 457.5 Da LogP 1.91 TPSA 189.1 | ✓ Ro5 | ✓ Clean |
Nc1cc(S(=O)(=O)O)c2ccc3c(S(=O)(=O)O)cc(S(=O)(=O…
|
| ZINC100018408 ZINC | 0.756 | 263.3 Da LogP 3.77 TPSA 53.1 | ✓ Ro5 | ✓ Clean |
O=C(/C=C\c1cc2ccccc2[nH]1)c1ccccc1O
|
| ZINC13227035 ZINC | 0.756 | 263.3 Da LogP 3.77 TPSA 53.1 | ✓ Ro5 | ✓ Clean |
O=C(/C=C/c1cc2ccccc2[nH]1)c1ccccc1O
|
| ZINC17303078 ZINC | 0.745 | 408.4 Da LogP 3.45 TPSA 153.7 | ✓ Ro5 | Alert |
O=S(=O)(O)c1ccc2c(/N=N\c3ccccc3)c(O)c(S(=O)(=O)…
|
| ZINC4268073 ZINC | 0.745 | 408.4 Da LogP 3.45 TPSA 153.7 | ✓ Ro5 | Alert |
O=S(=O)(O)c1ccc2c(/N=N/c3ccccc3)c(O)c(S(=O)(=O)…
|
| ZINC17302774 ZINC | 0.729 | 426.4 Da LogP 3.59 TPSA 153.7 | ✓ Ro5 | Alert |
O=S(=O)(O)c1ccc2c(/N=N\c3ccc(F)cc3)c(O)c(S(=O)(…
|
| ZINC4803977 ZINC | 0.729 | 426.4 Da LogP 3.59 TPSA 153.7 | ✓ Ro5 | Alert |
O=S(=O)(O)c1ccc2c(/N=N/c3ccc(F)cc3)c(O)c(S(=O)(…
|
| ZINC3302470 ZINC | 0.723 | 363.2 Da LogP 4.33 TPSA 62.2 | ✓ Ro5 | ✓ Clean |
Cc1ccc(C(=O)Nc2nc3ccc(Br)cc3s2)c(O)c1
|
| ZINC12405051 ZINC | 0.706 | 436.5 Da LogP 4.07 TPSA 153.7 | ✓ Ro5 | Alert |
Cc1ccc(/N=N\c2c(O)c(S(=O)(=O)O)cc3cc(S(=O)(=O)O…
|
| ZINC253388119 ZINC | 0.706 | 436.5 Da LogP 4.07 TPSA 153.7 | ✓ Ro5 | Alert |
Cc1ccc(N=Nc2c(O)c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)c…
|
| ZINC3861456 ZINC | 0.706 | 436.5 Da LogP 4.07 TPSA 153.7 | ✓ Ro5 | Alert |
Cc1ccc(/N=N/c2c(O)c(S(=O)(=O)O)cc3cc(S(=O)(=O)O…
|
| ZINC102262487 ZINC | 0.700 | 450.5 Da LogP 4.38 TPSA 153.7 | ✓ Ro5 | Alert |
Cc1cc(C)c(/N=N\c2c(O)c(S(=O)(=O)O)cc3cc(S(=O)(=…
|
| ZINC1532902 ZINC | 0.700 | 206.2 Da LogP -0.86 TPSA 132.1 | ✓ Ro5 | ✓ Clean |
O=C(O)CC[C@@](O)(CC(=O)O)C(=O)O
|
| ZINC2018106 ZINC | 0.700 | 206.2 Da LogP -0.86 TPSA 132.1 | ✓ Ro5 | ✓ Clean |
O=C(O)CC[C@](O)(CC(=O)O)C(=O)O
|
| ZINC256081062 ZINC | 0.700 | 450.5 Da LogP 4.38 TPSA 153.7 | ✓ Ro5 | Alert |
Cc1cc(C)c(N=Nc2c(O)c(S(=O)(=O)O)cc3cc(S(=O)(=O)…
|
| ZINC4416666 ZINC | 0.700 | 450.5 Da LogP 4.38 TPSA 153.7 | ✓ Ro5 | Alert |
Cc1cc(C)c(/N=N/c2c(O)c(S(=O)(=O)O)cc3cc(S(=O)(=…
|
| ZINC1514065 ZINC | 0.696 | 367.7 Da LogP 4.96 TPSA 42.0 | ✓ Ro5 | ✓ Clean |
O=C(Nc1nc2ccc(Br)cc2s1)c1ccccc1Cl
|
| ZINC2031300 ZINC | 0.690 | 219.2 Da LogP 1.97 TPSA 85.0 | ✓ Ro5 | ✓ Clean |
NCCCc1c[nH]c2cc([N+](=O)[O-])ccc12
|
| ZINC102972421 ZINC | 0.686 | 453.4 Da LogP 3.36 TPSA 196.8 | ✓ Ro5 | Alert |
O=[N+]([O-])c1ccc(/N=N\c2c(O)c(S(=O)(=O)O)cc3cc…
|
| ZINC104366767 ZINC | 0.686 | 422.4 Da LogP 3.76 TPSA 153.7 | ✓ Ro5 | Alert |
Cc1ccccc1/N=N\c1c(O)c(S(=O)(=O)O)cc2cc(S(=O)(=O…
|
| ZINC4804131 ZINC | 0.686 | 453.4 Da LogP 3.36 TPSA 196.8 | ✓ Ro5 | Alert |
O=[N+]([O-])c1ccc(/N=N/c2c(O)c(S(=O)(=O)O)cc3cc…
|
| ZINC4804146 ZINC | 0.686 | 422.4 Da LogP 3.76 TPSA 153.7 | ✓ Ro5 | Alert |
Cc1ccccc1/N=N/c1c(O)c(S(=O)(=O)O)cc2cc(S(=O)(=O…
|
| ZINC4503299 ZINC | 0.686 | 247.3 Da LogP 1.83 TPSA 67.3 | ✓ Ro5 | ✓ Clean |
O=S(=O)(O)c1ccc2sc(S)nc2c1
|
| ZINC190940 ZINC | 0.681 | 347.2 Da LogP 4.62 TPSA 42.0 | ✓ Ro5 | ✓ Clean |
Cc1ccccc1C(=O)Nc1nc2ccc(Br)cc2s1
|
| ZINC947856 ZINC | 0.681 | 351.2 Da LogP 4.45 TPSA 42.0 | ✓ Ro5 | ✓ Clean |
O=C(Nc1nc2ccc(Br)cc2s1)c1ccccc1F
|
| ZINC14983171 ZINC | 0.679 | 472.5 Da LogP 2.33 TPSA 172.3 | ✓ Ro5 | ✓ Clean |
COc1cc(S(=O)(=O)O)c2ccc3c(S(=O)(=O)O)cc(S(=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.