Length
552
Pocket druggability
0.998
Direct ligand evidence
0
108 total records
Functional annotation
1 EC
9 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
Independent pocket support: FPocket + P2Rank
Both predictors report a high-scoring binding site (FPocket 1.00, P2Rank 0.94). Use the 3D pocket comparison to verify whether they identify the same site.
Core gene across strains
Marked as conserved by both pan-genome tools: Roary and CoreCruncher.
Strong predicted binding pocket
FPocket selected-pocket score 1.00. This is a computational pocket signal, not binding validation.
Second pocket predictor agrees
P2Rank predicted binding-site probability 0.94.
Review the complete evidence below
Risks to review
Human similarity
Top human hit identity: 34.286%. This target also has a predicted binding pocket (FPocket 1.00) — check the ligand evidence before deprioritizing on off-target risk alone.
Microbiome similarity
98 of 4744 screened genomes (2.1%) have a significant similarity hit. This target also has a predicted binding pocket (FPocket 1.00) — check the ligand evidence before deprioritizing on off-target risk alone.
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 (%)
- 34.286 Lower values reduce human off-target concern.
- Human E-value
- 3.06e-12
- Gut microbiome similarity
- 2.1% of screened genomes Lower prevalence suggests narrower overlap with the screened gut microbiome.
Essentiality
- Essential (DEG)
- Y
- DEG identity (%)
- 45.614 Higher values support similarity to known essential genes.
- DEG E-value
- 6.81e-168 Smaller values mean stronger essential-gene similarity.
Localization
- Localization
- Cytoplasmic
Structure confidence
- ColabFold pLDDT
- 96.99 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
0.998
P2Rank
0.939
ColabFold model
Core conservation
Conserved core gene
Gut microbiome
98 / 4744
genomes with a hit
Cross-references
External database identifiers for this protein, its structures, ligands, and metabolic reactions.
Sequence
Chemistry
ChEMBL
1CS
ChEMBL
CHEMBL2269035
ChEMBL
CIE
ChEMBL
CHEMBL2269037
ChEMBL
CHEMBL2269036
ChEMBL
CHEMBL2289307
ChEMBL
CHEMBL2289344
ChEMBL
CHEMBL2289326
ChEMBL
CHEMBL2289316
ChEMBL
CHEMBL2289345
ChEMBL
CHEMBL2289301
ChEMBL
CHEMBL401913
ChEMBL
CHEMBL2289343
ChEMBL
CHEMBL2289319
ChEMBL
CHEMBL2269024
ChEMBL
CHEMBL2269030
ChEMBL
CHEMBL2289317
ChEMBL
CHEMBL2289300
ChEMBL
CHEMBL2289314
ChEMBL
CHEMBL2289342
ChEMBL
CHEMBL2289305
ChEMBL
CHEMBL2289321
ChEMBL
CHEMBL2289322
ChEMBL
CHEMBL2289318
ChEMBL
CHEMBL2289349
ChEMBL
CHEMBL2289346
ChEMBL
CHEMBL2289315
ChEMBL
CHEMBL2289323
ChEMBL
CHEMBL2289060
ChEMBL
CHEMBL2289059
ChEMBL
CHEMBL2289310
ChEMBL
1TB
ChEMBL
CHEMBL2289347
ChEMBL
CHEMBL2289324
ChEMBL
CHEMBL2289320
ChEMBL
CHEMBL2289306
Sequence
Primary amino-acid sequence viewer.
MRFTGAQLVVHLLERQGITMVSGIPGGSILPIYDALSQSTQIRHILARHEQGAGFIAQGMARTEGKPAVCMACSGPGATNLVTAIADARLDSIPLVCITGQVPASMIGTDAFQEVDTYGISIPITKHNYLVRDIAELPQVISDAFRIAQSGRPGPVWIDIPKDVQSATIELEALPEPGERAPAPAFAPESVREAAAMINAAKRPVLYLGGGVINAPQAIRELAEKANLPTTMTLMALGMLPKAHPLSLGMLGMHGARSTNFILQEADLLIVLGARFDDRAIGKTEQFCPNAKIIHVDIDRAELGKIKQPHVAIQGDVAEVLAQLNPQIEAQPREEWRQLVADLQREFPCAIPQESDPLSHYGLINAVAACVDDEAIITTDVGQHQMWTAQAYPLNRPRQWLTSGGLGTMGFGLPAAIGAALANPQRKVICFSGDGSLMMNIQEMATAAENQLDVKIILLNNEALGLVHQQQSLFYQQGVFAATYPGMINFMQIAAGFGLQTCDLNNEVDPQAALQAIIDRPGPALIHVRIDAQQKVYPMVPPGAANTEMVGE
Functional annotations
Enzyme classification and Gene Ontology terms linked to this protein.
1 EC
9 GO
Enzyme Commission (EC)
1Gene Ontology (GO)
9- GO:0030976 Binding to thiamine pyrophosphate, the diphosphoric ester of thiamine. Acts as a coenzyme of several (de)carboxylases, transketolases, and alpha-oxoacid dehydrogenases.
- GO:0003984 Catalysis of the reaction: H+ + 2 pyruvate = (2S)-2-acetolactate + CO2. Can also convert 2-oxobutanoate and pyruvate to (S)-2-ethyl-2-hydroxy-3-oxobutanoate.
- GO:0000287 Binding to a magnesium (Mg) ion.
- 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:0050660 Binding to FAD, flavin-adenine dinucleotide, the coenzyme or the prosthetic group of various flavoprotein oxidoreductase enzymes, in either the oxidized form, FAD, or the reduced form, FADH2.
- GO:0009082 The chemical reactions and pathways resulting in the formation of amino acids containing a branched carbon skeleton, comprising isoleucine, leucine and valine.
- GO:0005948 A dimeric (a large and a small chain) or tetrameric (two large and two small chains) enzyme complex. Catalyzes the formation of acetolactate from pyruvate.
- GO:0009097 OBSOLETE. The chemical reactions and pathways resulting in the formation of isoleucine, (2R*,3R*)-2-amino-3-methylpentanoic acid.
- GO:0009099 The chemical reactions and pathways resulting in the formation of valine, 2-amino-3-methylbutanoic acid.
Sequence domains and features
Domain and signature matches imported from InterPro and related databases.
27 records
Show feature table
| Start | End | DB | Term | Name |
|---|---|---|---|---|
| 1 | 177 | Gene3D | G3DSA:3.40.50.970 | - |
| 4 | 544 | PANTHER | PTHR18968 | THIAMINE PYROPHOSPHATE ENZYMES |
| 4 | 544 | InterPro | IPR045229 | Thiamine pyrophosphate enzyme |
| 358 | 543 | CDD | cd02015 | TPP_AHAS |
| 358 | 543 | InterPro | IPR039368 | Acetolactate synthase large subunit, TPP binding domain |
| 417 | 436 | ProSitePatterns | PS00187 | Thiamine pyrophosphate enzymes signature. |
| 417 | 436 | InterPro | IPR000399 | TPP-binding enzyme, conserved site |
| 4 | 551 | NCBIfam | TIGR00118 | biosynthetic-type acetolactate synthase large subunit |
| 4 | 551 | InterPro | IPR012846 | Acetolactate synthase, large subunit, biosynthetic |
| 380 | 528 | Pfam | PF02775 | Thiamine pyrophosphate enzyme, C-terminal TPP binding domain |
| 380 | 528 | InterPro | IPR011766 | Thiamine pyrophosphate enzyme, TPP-binding |
| 191 | 324 | Pfam | PF00205 | Thiamine pyrophosphate enzyme, central domain |
| 191 | 324 | InterPro | IPR012000 | Thiamine pyrophosphate enzyme, central domain |
| 2 | 177 | SUPERFAMILY | SSF52518 | Thiamin diphosphate-binding fold (THDP-binding) |
| 2 | 177 | InterPro | IPR029061 | Thiamin diphosphate-binding fold |
| 1 | 182 | FunFam | G3DSA:3.40.50.970:FF:000007 | Acetolactate synthase |
| 356 | 550 | SUPERFAMILY | SSF52518 | Thiamin diphosphate-binding fold (THDP-binding) |
| 356 | 550 | InterPro | IPR029061 | Thiamin diphosphate-binding fold |
| 357 | 551 | FunFam | G3DSA:3.40.50.970:FF:000016 | Acetolactate synthase |
| 4 | 170 | Pfam | PF02776 | Thiamine pyrophosphate enzyme, N-terminal TPP binding domain |
| 4 | 170 | InterPro | IPR012001 | Thiamine pyrophosphate enzyme, N-terminal TPP-binding domain |
| 155 | 351 | SUPERFAMILY | SSF52467 | DHS-like NAD/FAD-binding domain |
| 155 | 351 | InterPro | IPR029035 | DHS-like NAD/FAD-binding domain superfamily |
| 184 | 349 | FunFam | G3DSA:3.40.50.1220:FF:000008 | Acetolactate synthase |
| 356 | 551 | Gene3D | G3DSA:3.40.50.970 | - |
| 7 | 162 | CDD | cd07035 | TPP_PYR_POX_like |
| 186 | 355 | Gene3D | G3DSA:3.40.50.1220 | - |
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 #5
0.998
Likely same site as P2Rank 1
1.1 Å
42 shared residues
95% of smaller site
Unusual size
Show in viewer
Surrounding area
Site 2
FPocket #30
0.798
Surrounding area
Site 3
FPocket #29
0.395
Likely same site as P2Rank 2
1.2 Å
16 shared residues
94% of smaller site
Show in viewer
Surrounding area
Site 4
FPocket #13
0.245
Likely same site as P2Rank 3
0.3 Å
15 shared residues
100% 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
0.939
Likely same site as FPocket 5
1.1 Å
42 shared residues
95% of smaller site
Show in viewer
Surrounding area
Site 2
P2Rank #2
0.407
Likely same site as FPocket 29
1.2 Å
16 shared residues
94% of smaller site
Show in viewer
Surrounding area
Site 3
P2Rank #3
0.388
Likely same site as FPocket 13
0.3 Å
15 shared residues
100% of smaller site
Show in viewer
Surrounding area
Site 4
P2Rank #4
0.017
Surrounding area
Site 5
P2Rank #5
0.006
Surrounding area
Binding pockets · FPocket
Druggability: high ≥ 0.7 · medium 0.4–0.69 · low < 0.4
Site 1
FPocket #4
0.901
Likely same site as P2Rank 1
1.8 Å
44 shared residues
92% of smaller site
Unusual size
Show in viewer
Surrounding area
Site 2
FPocket #3
0.519
Surrounding area
Site 3
FPocket #8
0.452
Likely same site as P2Rank 2
0.6 Å
19 shared residues
95% of smaller site
Show in viewer
Surrounding area
Site 4
FPocket #6
0.329
Likely same site as P2Rank 3
1.4 Å
15 shared residues
100% 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
0.94
Likely same site as FPocket 4
1.8 Å
44 shared residues
92% of smaller site
Show in viewer
Surrounding area
Site 2
P2Rank #2
0.356
Likely same site as FPocket 8
0.6 Å
19 shared residues
95% of smaller site
Show in viewer
Surrounding area
Site 3
P2Rank #3
0.28
Likely same site as FPocket 6
1.4 Å
15 shared residues
100% of smaller site
Show in viewer
Surrounding area
Site 4
P2Rank #4
0.048
Surrounding area
Site 5
P2Rank #5
0.006
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_A0A0H3GXN5
|
AlphaFold DB | — | — | full sequence | — | Viewing |
|
ColabFold
KP13_00081
|
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.
108 records
Chemistry signal
Structural and bioactivity evidence are both available for this target.
Direct evidence
0
same-protein records
Transferred evidence
58
records from similar proteins
Structural ligands
22
0 loaded crystals
Measured bioactivity
36
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 |
|---|---|---|---|---|---|---|
| 1IQ RCSB PDB | P17597 | 311.3 Da LogP 2.22 TPSA 91.7 | ✓ Ro5 | ✓ Clean |
CC(C)[C@@]1(C(=O)NC(=N1)c2c(cc3ccccc3n2)C(=O)O)C
|
|
| 1MM RCSB PDB | P17597 | 381.4 Da LogP 0.49 TPSA 149.5 | ✓ Ro5 | ✓ Clean |
Cc1nc(nc(n1)OC)NC(=O)NS(=O)(=O)c2ccccc2C(=O)OC
|
|
| 1MS RCSB PDB | P17597 | 337.3 Da LogP 1.20 TPSA 144.2 | ✓ Ro5 | ✓ Clean |
Cc1ccnc(n1)NC(=O)NS(=O)(=O)c2ccccc2[N+](=O)[O-]
|
|
| 1SM RCSB PDB | A0A1D8PJF9 | 364.4 Da LogP 1.39 TPSA 127.3 | ✓ Ro5 | ✓ Clean |
Cc1cc(nc(n1)NC(=O)NS(=O)(=O)c2ccccc2C(=O)OC)C
|
|
| 2SM RCSB PDB | P17597 | 350.4 Da LogP 1.08 TPSA 127.3 | ✓ Ro5 | ✓ Clean |
Cc1ccnc(n1)NC(=O)NS(=O)(=O)c2ccccc2C(=O)OC
|
|
| 60G RCSB PDB | A0A1D8PJF9 | 410.4 Da LogP 0.93 TPSA 145.8 | ✓ Ro5 | ✓ Clean |
COc1cc(nc(n1)NC(=O)NS(=O)(=O)Cc2ccccc2C(=O)OC)OC
|
|
| 6QK RCSB PDB | P17597 | 326.8 Da LogP 3.00 TPSA 81.5 | ✓ Ro5 | ✓ Clean |
COc1cc(nc(n1)Sc2cccc(c2C(=O)O)Cl)OC
|
|
| 6QL RCSB PDB | P17597 | 430.4 Da LogP 2.58 TPSA 144.2 | 1 viol. | ✓ Clean |
COc1cc(nc(n1)Oc2cccc(c2C(=O)O)Oc3nc(cc(n3)OC)OC…
|
|
| 6R4 RCSB PDB | A0A1D8PJF9 | 398.4 Da LogP 0.10 TPSA 138.6 | ✓ Ro5 | ✓ Clean |
CCCOC1=NN(C(=O)N1C)C(=O)NS(=O)(=O)c2ccccc2C(=O)…
|
|
| 6R5 RCSB PDB | P17597 | 390.4 Da LogP -0.31 TPSA 138.6 | 1 viol. | ✓ Clean |
Cc1c(c(cs1)C(=O)OC)S(=O)(=O)NC(=O)N2C(=O)N(C(=N…
|
|
| CO2 RCSB PDB | A0A1D8PJF9 | 44.0 Da LogP -0.58 TPSA 34.1 | ✓ Ro5 | ✓ Clean |
C(=O)=O
|
|
| F50 RCSB PDB | P17597 | 76.1 Da LogP 0.02 TPSA 46.5 | ✓ Ro5 | ✓ Clean |
CC(=O)OO
|
|
| FAB RCSB PDB | P17597 | 855.6 Da LogP -2.87 TPSA 373.8 | 3 viol. | Alert |
Cc1cc2c(cc1C)[N+](=C3C(=O)NC(=O)N=C3N2C[C@@H]([…
|
|
| G87 RCSB PDB | A0A1D8PJF9 | 418.3 Da LogP 2.56 TPSA 107.7 | ✓ Ro5 | ✓ Clean |
Cc1ccc(c(c1Cl)NS(=O)(=O)c2nc3nc(cc(n3n2)OC)OC)Cl
|
|
| G8A RCSB PDB | A0A1D8PJF9 | 506.3 Da LogP 1.78 TPSA 136.6 | 1 viol. | ✓ Clean |
CCOC(=O)c1ccccc1S(=O)(=O)NC(=O)Nc2nc(cc(n2)I)OC
|
|
| G8G RCSB PDB | A0A1D8PJF9 | 442.3 Da LogP 1.10 TPSA 185.4 | ✓ Ro5 | ✓ Clean |
Cc1ncc(c(n1)N)CN(C=O)/C(=C(/CCOP(=O)(O)OP(=O)(O…
|
|
| H4V RCSB PDB | A0A1D8PJF9 | 492.3 Da LogP 1.39 TPSA 136.6 | ✓ Ro5 | ✓ Clean |
COc1cc(nc(n1)NC(=O)NS(=O)(=O)c2ccccc2C(=O)OC)I
|
|
| P22 RCSB PDB | P17597 | 206.0 Da LogP 0.23 TPSA 113.3 | ✓ Ro5 | ✓ Clean |
CCO[P@](=O)(O)OP(=O)(O)O
|
|
| PXD RCSB PDB | P17597 | 483.4 Da LogP 2.61 TPSA 116.9 | ✓ Ro5 | ✓ Clean |
COc1cnc(n2c1nc(n2)NS(=O)(=O)c3c(cccc3OCC(F)F)C(…
|
|
| TDM RCSB PDB | P17597 | 468.4 Da LogP 2.51 TPSA 188.6 | ✓ Ro5 | ✓ Clean |
Cc1ncc(c(n1)N)CN\2C(=C(S/C2=C(\C)/O)CCO[P@@](=O…
|
|
| TP9 RCSB PDB | P17597 | 412.3 Da LogP -0.03 TPSA 182.8 | 1 viol. | ✓ Clean |
Cc1ncc(c(n1)N)CN/C(=C(/CCO[P@](=O)([O-])O[P@@](…
|
|
| TZD RCSB PDB | P17597 | 440.3 Da LogP 0.72 TPSA 187.1 | ✓ Ro5 | ✓ Clean |
Cc1ncc(c(n1)N)CN2C(=C(SC2=O)CCO[P@@](=O)(O)OP(=…
|
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 |
|---|---|---|---|---|---|---|
| 1CS ChEMBL | J7HAW4 | 8.15 ~7.1 nM | 357.8 Da LogP 1.35 TPSA 123.2 | ✓ Ro5 | ✓ Clean |
Cc1nc(nc(n1)OC)NC(=O)NS(=O)(=O)c2ccccc2Cl
|
| CHEMBL2269035 ChEMBL | C0L093 | 8.11 ~7.8 nM | 372.4 Da LogP 2.23 TPSA 102.1 | ✓ Ro5 | ✓ Clean |
Cc1cc(C)n2nc(S(=O)(=O)Nc3c(F)ccc4cccnc34)nc2n1
|
| CIE ChEMBL | P17597 | 8.10 ~7.9 nM | 414.8 Da LogP 1.83 TPSA 136.6 | ✓ Ro5 | ✓ Clean |
CCOC(=O)c1ccccc1S(=O)(=O)NC(=O)Nc2nc(cc(n2)Cl)OC
|
| CHEMBL2269037 ChEMBL | C0L093 | 8.06 ~8.7 nM | 433.3 Da LogP 2.85 TPSA 102.1 | ✓ Ro5 | ✓ Clean |
Cc1cc(C)n2nc(S(=O)(=O)Nc3c(Br)ccc4cccnc34)nc2n1
|
| CHEMBL2269036 ChEMBL | C0L093 | 8.03 ~9.3 nM | 388.8 Da LogP 2.74 TPSA 102.1 | ✓ Ro5 | ✓ Clean |
Cc1cc(C)n2nc(S(=O)(=O)Nc3c(Cl)ccc4cccnc34)nc2n1
|
| CHEMBL2289307 ChEMBL | P17597 | 8.01 ~9.8 nM | 322.3 Da LogP 2.71 TPSA 90.8 | ✓ Ro5 | ✓ Clean |
COc1cc(OC)nc(Oc2cccc(SC)c2C(=O)O)n1
|
| CHEMBL2289344 ChEMBL | P17597 | 7.82 ~15.1 nM | 355.1 Da LogP 2.75 TPSA 90.8 | ✓ Ro5 | ✓ Clean |
COc1cc(OC)nc(Oc2cccc(Br)c2C(=O)O)n1
|
| CHEMBL2289326 ChEMBL | P17597 | 7.68 ~20.9 nM | 338.4 Da LogP 3.07 TPSA 81.5 | ✓ Ro5 | ✓ Clean |
COc1cc(OC)nc(Sc2cccc(SC)c2C(=O)O)n1
|
| CHEMBL2289316 ChEMBL | P17597 | 7.67 ~21.4 nM | 310.3 Da LogP 2.48 TPSA 81.5 | ✓ Ro5 | ✓ Clean |
COc1cc(OC)nc(Sc2cccc(F)c2C(=O)O)n1
|
| CHEMBL2289345 ChEMBL | P17597 | 7.66 ~21.9 nM | 402.1 Da LogP 2.59 TPSA 90.8 | ✓ Ro5 | ✓ Clean |
COc1cc(OC)nc(Oc2cccc(I)c2C(=O)O)n1
|
| CHEMBL2289301 ChEMBL | P17597 | 7.65 ~22.4 nM | 320.3 Da LogP 2.38 TPSA 100.0 | ✓ Ro5 | ✓ Clean |
CCOc1cccc(Oc2nc(OC)cc(OC)n2)c1C(=O)O
|
| CHEMBL401913 ChEMBL | J7HAW4 | 7.64 ~22.9 nM | 350.4 Da LogP 1.30 TPSA 138.3 | ✓ Ro5 | ✓ Clean |
Cc1cc(C)nc(NC(=O)NS(=O)(=O)c2ccccc2C(=O)O)n1
|
| CHEMBL2289343 ChEMBL | P17597 | 7.62 ~24.0 nM | 310.7 Da LogP 2.64 TPSA 90.8 | ✓ Ro5 | ✓ Clean |
COc1cc(OC)nc(Oc2cccc(Cl)c2C(=O)O)n1
|
| CHEMBL2289319 ChEMBL | P17597 | 7.53 ~29.5 nM | 306.3 Da LogP 2.65 TPSA 81.5 | ✓ Ro5 | ✓ Clean |
COc1cc(OC)nc(Sc2cccc(C)c2C(=O)O)n1
|
| CHEMBL2269024 ChEMBL | C0L093 | 7.49 ~32.4 nM | 354.4 Da LogP 2.09 TPSA 102.1 | ✓ Ro5 | ✓ Clean |
Cc1cc(C)n2nc(S(=O)(=O)Nc3cccc4cccnc34)nc2n1
|
| CHEMBL2269030 ChEMBL | C0L093 | 7.43 ~37.2 nM | 374.8 Da LogP 2.44 TPSA 102.1 | ✓ Ro5 | ✓ Clean |
Cc1ccn2nc(S(=O)(=O)Nc3c(Cl)ccc4cccnc34)nc2n1
|
| CHEMBL2289317 ChEMBL | P17597 | 7.42 ~38.0 nM | 371.2 Da LogP 3.11 TPSA 81.5 | ✓ Ro5 | ✓ Clean |
COc1cc(OC)nc(Sc2cccc(Br)c2C(=O)O)n1
|
| CHEMBL2289300 ChEMBL | P17597 | 7.36 ~43.7 nM | 306.3 Da LogP 1.99 TPSA 100.0 | ✓ Ro5 | ✓ Clean |
COc1cc(OC)nc(Oc2cccc(OC)c2C(=O)O)n1
|
| CHEMBL2289314 ChEMBL | P17597 | 7.36 ~43.7 nM | 342.8 Da LogP 2.01 TPSA 104.6 | ✓ Ro5 | ✓ Clean |
COc1cc(OC)nc([S+]([O-])c2cccc(Cl)c2C(=O)O)n1
|
| CHEMBL2289342 ChEMBL | P17597 | 7.30 ~50.1 nM | 294.2 Da LogP 2.12 TPSA 90.8 | ✓ Ro5 | ✓ Clean |
COc1cc(OC)nc(Oc2cccc(F)c2C(=O)O)n1
|
| CHEMBL2289305 ChEMBL | P17597 | 7.19 ~64.6 nM | 342.3 Da LogP 2.59 TPSA 100.0 | ✓ Ro5 | ✓ Clean |
COc1cc(OC)nc(Oc2cccc(OC(F)F)c2C(=O)O)n1
|
| CHEMBL2289321 ChEMBL | P17597 | 7.14 ~72.4 nM | 334.4 Da LogP 2.55 TPSA 98.6 | ✓ Ro5 | ✓ Clean |
COc1cc(OC)nc(Sc2cccc(C(C)=O)c2C(=O)O)n1
|
| CHEMBL2289322 ChEMBL | P17597 | 7.05 ~89.1 nM | 322.3 Da LogP 2.35 TPSA 90.8 | ✓ Ro5 | ✓ Clean |
COc1cc(OC)nc(Sc2cccc(OC)c2C(=O)O)n1
|
| CHEMBL2289318 ChEMBL | P17597 | 6.99 ~102.3 nM | 418.2 Da LogP 2.95 TPSA 81.5 | ✓ Ro5 | ✓ Clean |
COc1cc(OC)nc(Sc2cccc(I)c2C(=O)O)n1
|
| CHEMBL2289349 ChEMBL | P17597 | 6.96 ~109.6 nM | 344.2 Da LogP 3.00 TPSA 90.8 | ✓ Ro5 | ✓ Clean |
COc1cc(OC)nc(Oc2cccc(C(F)(F)F)c2C(=O)O)n1
|
| CHEMBL2289346 ChEMBL | P17597 | 6.89 ~128.8 nM | 290.3 Da LogP 2.29 TPSA 90.8 | ✓ Ro5 | ✓ Clean |
COc1cc(OC)nc(Oc2cccc(C)c2C(=O)O)n1
|
| CHEMBL2289315 ChEMBL | P17597 | 6.74 ~182.0 nM | 308.7 Da LogP 2.44 TPSA 81.5 | ✓ Ro5 | ✓ Clean |
COc1cc(OC)nc(Cc2cccc(Cl)c2C(=O)O)n1
|
| CHEMBL2289323 ChEMBL | P17597 | 6.70 ~199.5 nM | 336.4 Da LogP 2.74 TPSA 90.8 | ✓ Ro5 | ✓ Clean |
CCOc1cccc(Sc2nc(OC)cc(OC)n2)c1C(=O)O
|
| CHEMBL2289060 ChEMBL | P17597 | 6.69 ~204.2 nM | 337.3 Da LogP 2.25 TPSA 124.7 | ✓ Ro5 | ✓ Clean |
COc1cc(OC)nc(Sc2cccc([N+](=O)[O-])c2C(=O)O)n1
|
| CHEMBL2289059 ChEMBL | P17597 | 6.67 ~213.8 nM | 352.4 Da LogP 3.46 TPSA 81.5 | ✓ Ro5 | ✓ Clean |
CCSc1cccc(Sc2nc(OC)cc(OC)n2)c1C(=O)O
|
| CHEMBL2289310 ChEMBL | P17597 | 6.64 ~229.1 nM | 321.2 Da LogP 1.89 TPSA 133.9 | ✓ Ro5 | ✓ Clean |
COc1cc(OC)nc(Oc2cccc([N+](=O)[O-])c2C(=O)O)n1
|
| 1TB ChEMBL | P17597 | 6.60 ~251.2 nM | 395.4 Da LogP 0.51 TPSA 140.7 | ✓ Ro5 | ✓ Clean |
Cc1nc(nc(n1)OC)N(C)C(=O)NS(=O)(=O)c2ccccc2C(=O)…
|
| CHEMBL2289347 ChEMBL | P17597 | 6.57 ~269.2 nM | 304.3 Da LogP 2.55 TPSA 90.8 | ✓ Ro5 | ✓ Clean |
CCc1cccc(Oc2nc(OC)cc(OC)n2)c1C(=O)O
|
| CHEMBL2289324 ChEMBL | P17597 | 6.14 ~724.4 nM | 350.4 Da LogP 3.13 TPSA 90.8 | ✓ Ro5 | ✓ Clean |
CCCOc1cccc(Sc2nc(OC)cc(OC)n2)c1C(=O)O
|
| CHEMBL2289320 ChEMBL | P17597 | 6.02 ~955.0 nM | 360.3 Da LogP 3.36 TPSA 81.5 | ✓ Ro5 | ✓ Clean |
COc1cc(OC)nc(Sc2cccc(C(F)(F)F)c2C(=O)O)n1
|
| CHEMBL2289306 ChEMBL | P17597 | — | 291.3 Da LogP 1.57 TPSA 116.8 | ✓ Ro5 | ✓ Clean |
COc1cc(OC)nc(Oc2cccc(N)c2C(=O)O)n1
|
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 |
|---|---|---|---|---|---|
| ZINC13540298 ZINC | 1.000 | 440.3 Da LogP 0.72 TPSA 187.1 | ✓ Ro5 | ✓ Clean |
Cc1ncc(Cn2c(C)c(CCO[P@@](=O)(O)OP(=O)(O)O)sc2=O…
|
| ZINC13827750 ZINC | 1.000 | 483.4 Da LogP 2.61 TPSA 116.9 | ✓ Ro5 | ✓ Clean |
COc1cnc(OC)n2nc(NS(=O)(=O)c3c(OCC(F)F)cccc3C(F)…
|
| ZINC1854808 ZINC | 1.000 | 350.4 Da LogP 1.30 TPSA 138.3 | ✓ Ro5 | ✓ Clean |
Cc1cc(C)nc(NC(=O)NS(=O)(=O)c2ccccc2C(=O)O)n1
|
| ZINC2382739 ZINC | 1.000 | 418.3 Da LogP 2.56 TPSA 107.7 | ✓ Ro5 | ✓ Clean |
COc1cc(OC)n2nc(S(=O)(=O)Nc3c(Cl)ccc(C)c3Cl)nc2n1
|
| ZINC3851892 ZINC | 1.000 | 311.3 Da LogP 2.22 TPSA 91.7 | ✓ Ro5 | ✓ Clean |
CC(C)[C@@]1(C)N=C(c2nc3ccccc3cc2C(=O)O)NC1=O
|
| ZINC3851894 ZINC | 1.000 | 311.3 Da LogP 2.22 TPSA 91.7 | ✓ Ro5 | ✓ Clean |
CC(C)[C@]1(C)N=C(c2nc3ccccc3cc2C(=O)O)NC1=O
|
| ZINC900590 ZINC | 1.000 | 414.8 Da LogP 1.83 TPSA 136.6 | ✓ Ro5 | ✓ Clean |
CCOC(=O)c1ccccc1S(=O)(=O)NC(=O)Nc1nc(Cl)cc(OC)n1
|
| ZINC103194086 ZINC | 0.845 | 433.4 Da LogP 1.97 TPSA 116.9 | ✓ Ro5 | ✓ Clean |
COc1cccc(C(F)(F)F)c1S(=O)(=O)Nc1nc2c(OC)cnc(OC)…
|
| ZINC5463312 ZINC | 0.800 | 234.1 Da LogP 1.28 TPSA 102.3 | ✓ Ro5 | ✓ Clean |
CCO[P@](=O)(O)O[P@](=O)(O)OCC
|
| ZINC38334558 ZINC | 0.770 | 421.3 Da LogP 2.10 TPSA 107.7 | ✓ Ro5 | ✓ Clean |
COc1cnc(OC)n2nc(NS(=O)(=O)c3c(F)cccc3C(F)(F)F)n…
|
| ZINC103209083 ZINC | 0.761 | 336.3 Da LogP 0.99 TPSA 138.3 | ✓ Ro5 | ✓ Clean |
Cc1ccnc(NC(=O)NS(=O)(=O)c2ccccc2C(=O)O)n1
|
| ZINC3176576 ZINC | 0.744 | 320.4 Da LogP 1.91 TPSA 101.0 | ✓ Ro5 | ✓ Clean |
Cc1cc(C)nc(NC(=O)NS(=O)(=O)c2ccccc2C)n1
|
| ZINC300799 ZINC | 0.711 | 340.8 Da LogP 2.26 TPSA 101.0 | ✓ Ro5 | ✓ Clean |
Cc1cc(C)nc(NC(=O)NS(=O)(=O)c2ccccc2Cl)n1
|
| 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
|
| ZINC2152 ZINC | 0.667 | 280.4 Da LogP 0.48 TPSA 94.0 | ✓ Ro5 | ✓ Clean |
Cc1ncc(Cn2c(C)c(CCO)sc2=O)c(N)n1
|
| ZINC13544772 ZINC | 0.652 | 234.1 Da LogP 1.28 TPSA 102.3 | ✓ Ro5 | ✓ Clean |
CCOP(=O)(OCC)OP(=O)(O)O
|
| ZINC3593496 ZINC | 0.652 | 206.2 Da LogP -1.16 TPSA 121.1 | ✓ Ro5 | ✓ Clean |
COC(=O)C[C@@](O)(CC(=O)O)C(=O)O
|
| ZINC3593497 ZINC | 0.652 | 206.2 Da LogP -1.16 TPSA 121.1 | ✓ Ro5 | ✓ Clean |
COC(=O)C[C@](O)(CC(=O)O)C(=O)O
|
| ZINC38272350 ZINC | 0.649 | 231.0 Da LogP 2.16 TPSA 46.5 | ✓ Ro5 | ✓ Clean |
COc1cccc(Br)c1C(=O)O
|
| ZINC103195583 ZINC | 0.645 | 404.2 Da LogP 2.25 TPSA 107.7 | ✓ Ro5 | ✓ Clean |
COc1cnc(OC)n2nc(NS(=O)(=O)c3c(Cl)cccc3Cl)nc12
|
| ZINC9646247 ZINC | 0.636 | 318.3 Da LogP 2.54 TPSA 85.1 | ✓ Ro5 | ✓ Clean |
Cc1cc(C)n2nc(C(=O)Nc3cccc4cccnc34)nc2n1
|
| ZINC3848736 ZINC | 0.633 | 340.8 Da LogP 2.26 TPSA 101.0 | ✓ Ro5 | ✓ Clean |
Cc1cc(Cl)nc(NC(=O)NS(=O)(=O)c2ccccc2C)n1
|
| ZINC14686440 ZINC | 0.625 | 436.4 Da LogP -2.64 TPSA 247.9 | 1 viol. | ✓ Clean |
O=C(O)C[C@](O)(CC(=O)NCCCCNC(=O)C[C@@](O)(CC(=O…
|
| ZINC14686442 ZINC | 0.625 | 436.4 Da LogP -2.64 TPSA 247.9 | 1 viol. | ✓ Clean |
O=C(O)C[C@@](O)(CC(=O)NCCCCNC(=O)C[C@](O)(CC(=O…
|
| ZINC14686444 ZINC | 0.625 | 436.4 Da LogP -2.64 TPSA 247.9 | 1 viol. | ✓ Clean |
O=C(O)C[C@@](O)(CC(=O)NCCCCNC(=O)C[C@@](O)(CC(=…
|
| ZINC3639593 ZINC | 0.625 | 365.4 Da LogP 0.79 TPSA 140.2 | ✓ Ro5 | ✓ Clean |
COC(=O)c1ccccc1S(=O)(=O)NC(=O)Nc1nc(C)nc(C)n1
|
| ZINC4747578 ZINC | 0.620 | 261.3 Da LogP 1.07 TPSA 91.7 | ✓ Ro5 | ✓ Clean |
CC(C)[C@@]1(C)N=C(c2ncccc2C(=O)O)NC1=O
|
| ZINC4747579 ZINC | 0.620 | 261.3 Da LogP 1.07 TPSA 91.7 | ✓ Ro5 | ✓ Clean |
CC(C)[C@]1(C)N=C(c2ncccc2C(=O)O)NC1=O
|
| ZINC3848734 ZINC | 0.608 | 336.4 Da LogP 1.61 TPSA 110.3 | ✓ Ro5 | ✓ Clean |
COc1cc(C)nc(NC(=O)NS(=O)(=O)c2ccccc2C)n1
|
| ZINC8215517 ZINC | 0.600 | 425.3 Da LogP 0.84 TPSA 169.0 | ✓ Ro5 | ✓ Clean |
Cc1ncc(C[n+]2csc(CCO[P@@](=O)(O)OP(=O)(O)O)c2C)…
|
| ZINC221542346 ZINC | 0.593 | 450.5 Da LogP 1.52 TPSA 145.8 | ✓ Ro5 | ✓ Clean |
Cc1cc(C)nc(NC(=O)NS(=O)(=O)c2ccccc2C(=O)OC[C@@H…
|
| ZINC221542395 ZINC | 0.593 | 450.5 Da LogP 1.52 TPSA 145.8 | ✓ Ro5 | ✓ Clean |
Cc1cc(C)nc(NC(=O)NS(=O)(=O)c2ccccc2C(=O)OC[C@H]…
|
| ZINC221542457 ZINC | 0.593 | 450.5 Da LogP 1.52 TPSA 145.8 | ✓ Ro5 | ✓ Clean |
Cc1cc(C)nc(NC(=O)NS(=O)(=O)c2ccccc2C(=O)OC[C@@H…
|
| ZINC221542513 ZINC | 0.593 | 450.5 Da LogP 1.52 TPSA 145.8 | ✓ Ro5 | ✓ Clean |
Cc1cc(C)nc(NC(=O)NS(=O)(=O)c2ccccc2C(=O)OC[C@H]…
|
| ZINC754111 ZINC | 0.592 | 425.5 Da LogP 3.16 TPSA 104.3 | ✓ Ro5 | ✓ Clean |
Cc1cc(C)nc(NC(=O)NS(=O)(=O)N(Cc2ccccc2)Cc2ccccc…
|
| ZINC6069851 ZINC | 0.588 | 275.3 Da LogP 1.38 TPSA 91.7 | ✓ Ro5 | ✓ Clean |
Cc1cnc(C2=N[C@@](C)(C(C)C)C(=O)N2)c(C(=O)O)c1
|
| ZINC6069852 ZINC | 0.588 | 275.3 Da LogP 1.38 TPSA 91.7 | ✓ Ro5 | ✓ Clean |
Cc1cnc(C2=N[C@](C)(C(C)C)C(=O)N2)c(C(=O)O)c1
|
| ZINC154232 ZINC | 0.578 | 277.2 Da LogP 1.38 TPSA 103.7 | ✓ Ro5 | ✓ Clean |
COc1cc(OC)nc(Oc2cccnc2C(=O)O)n1
|
| ZINC13398039 ZINC | 0.577 | 234.2 Da LogP -0.38 TPSA 121.1 | ✓ Ro5 | ✓ Clean |
CC(C)OC(=O)C[C@](O)(CC(=O)O)C(=O)O
|
| ZINC2528012 ZINC | 0.577 | 234.2 Da LogP -0.38 TPSA 121.1 | ✓ Ro5 | ✓ Clean |
CC(C)OC(=O)C[C@@](O)(CC(=O)O)C(=O)O
|
| ZINC15020471 ZINC | 0.565 | 232.1 Da LogP 1.39 TPSA 93.1 | ✓ Ro5 | ✓ Clean |
CCO[P@@](=O)(O)C[P@](=O)(O)OCC
|
| ZINC4743513 ZINC | 0.565 | 364.4 Da LogP 3.02 TPSA 85.1 | ✓ Ro5 | ✓ Clean |
Cc1cc(C)n2nc(SCC(=O)Nc3cccc4cccnc34)nc2n1
|
| ZINC146315135 ZINC | 0.560 | 204.2 Da LogP 0.86 TPSA 94.8 | ✓ Ro5 | ✓ Clean |
CCCCC[C@@](O)(CC(=O)O)C(=O)O
|
| ZINC146315336 ZINC | 0.560 | 204.2 Da LogP 0.86 TPSA 94.8 | ✓ Ro5 | ✓ Clean |
CCCCC[C@](O)(CC(=O)O)C(=O)O
|
| ZINC6745052 ZINC | 0.558 | 243.2 Da LogP 0.21 TPSA 100.5 | ✓ Ro5 | ✓ Clean |
CC(=O)NS(=O)(=O)c1ccccc1C(=O)O
|
| ZINC135709 ZINC | 0.558 | 298.4 Da LogP 3.34 TPSA 59.1 | ✓ Ro5 | ✓ Clean |
Cc1ccc(S(=O)(=O)Nc2cccc3cccnc23)cc1
|
| ZINC154231 ZINC | 0.556 | 276.2 Da LogP 1.98 TPSA 90.8 | ✓ Ro5 | ✓ Clean |
COc1cc(OC)nc(Oc2cccc(C(=O)O)c2)n1
|
| ZINC2021949 ZINC | 0.556 | 289.3 Da LogP 1.63 TPSA 91.7 | ✓ Ro5 | ✓ Clean |
CCc1cnc(C2=N[C@](C)(C(C)C)C(=O)N2)c(C(=O)O)c1
|
| ZINC5761261 ZINC | 0.556 | 291.3 Da LogP 0.56 TPSA 111.9 | ✓ Ro5 | ✓ Clean |
CC(C)[C@@]1(C)N=C(c2ncc(CO)cc2C(=O)O)NC1=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.