Length
129
Pocket druggability (P2Rank · AlphaFold DB model)
0.021
Direct ligand evidence
0
127 total records
Functional annotation
1 EC
4 GO
Target summary
Target candidate with partial support; inspect missing evidence before prioritizing.
Automated synthesis of the evidence currently loaded. Review the underlying records before prioritizing this protein.
Main supporting evidence
Risks to review
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 (%)
- 35.915 Lower values reduce human off-target concern.
- Human E-value
- 1.03e-23
- Gut microbiome similarity
- 3.7% of screened genomes Lower prevalence suggests narrower overlap with the screened gut microbiome.
Essentiality
- Essential (DEG)
- N
- DEG identity (%)
- 0.0 Higher values support similarity to known essential genes.
Structure confidence
- ColabFold pLDDT
- 95.38 0-100 confidence; >70 supports local structural interpretation.
Binding-site evidence
AlphaFold DB / UniProt modelP2Rank's binding-site probability is the primary druggability signal shown across the app; FPocket's druggability score is shown alongside it for comparison. Both estimate small-molecule pocket quality after applying the curated structure priority — neither is experimental binding evidence. The 3D viewer may show a different loaded structure, so visible pockets can differ.
Druggability (P2Rank)
0.021
Druggability (FPocket)
0.282
ColabFold model
Core conservation
Conserved core gene
Gut microbiome
176 / 4744
genomes with a hit
Cross-references
External database identifiers for this protein, its structures, ligands, and metabolic reactions.
Sequence
Chemistry
ChEMBL
CHEMBL3629116
ChEMBL
CHEMBL4473806
ChEMBL
CHEMBL3629115
ChEMBL
CHEMBL4436073
ChEMBL
CC9
ChEMBL
CHEMBL549339
ChEMBL
CHEMBL4450158
ChEMBL
CHEMBL4438930
ChEMBL
HPJ
ChEMBL
CHEMBL1160349
ChEMBL
CHEMBL128872
ChEMBL
CHEMBL128935
ChEMBL
CHEMBL2203978
ChEMBL
CHEMBL127840
ChEMBL
CHEMBL128836
ChEMBL
CHEMBL4559486
ChEMBL
CHEMBL3220929
ChEMBL
CHEMBL1163011
ChEMBL
CHEMBL2203976
ChEMBL
CHEMBL1160350
ChEMBL
CHEMBL131578
ChEMBL
CHEMBL3220931
ChEMBL
CHEMBL3629119
ChEMBL
CHEMBL3220930
ChEMBL
CHEMBL3220932
ChEMBL
CHEMBL218644
ChEMBL
CHEMBL560959
ChEMBL
CHEMBL3629118
ChEMBL
CHEMBL4584432
ChEMBL
CHEMBL1160353
ChEMBL
CHEMBL129965
ChEMBL
CHEMBL128447
ChEMBL
CHEMBL2203975
ChEMBL
CHEMBL2203963
ChEMBL
CHEMBL2203974
ChEMBL
CHEMBL2203965
ChEMBL
CHEMBL2203966
ChEMBL
CHEMBL3629117
ChEMBL
CHEMBL4559294
ChEMBL
CHEMBL4516514
ChEMBL
CHEMBL2203977
ChEMBL
CHEMBL4543065
ChEMBL
CHEMBL4539074
ChEMBL
CHEMBL2203967
ChEMBL
CHEMBL4457949
ChEMBL
MYC
ChEMBL
CHEMBL4571524
ChEMBL
CHEMBL4573731
ChEMBL
CHEMBL4466017
ChEMBL
PIT
ChEMBL
CHEMBL129597
ChEMBL
CHEMBL4514413
ChEMBL
CHEMBL4532036
ChEMBL
CHEMBL1701911
ChEMBL
CHEMBL1910548
ChEMBL
CHEMBL1910549
ChEMBL
CHEMBL3220928
ChEMBL
CHEMBL3299110
ChEMBL
CHEMBL4129274
ChEMBL
CHEMBL44509
ChEMBL
CHEMBL517039
Sequence
Primary amino-acid sequence viewer.
MLRVGDLQRSIDFYTNVLGMKLLRTSENPEYKYSLAFVGYGEESETAVIELTYNWGVDSYELGTAYGHIALSVDNAAEACERIRQNGGNVTREAGPVKGGTTVIAFVEDPDGYKIELIEEKDAGKGLGN
Functional annotations
Enzyme classification and Gene Ontology terms linked to this protein.
1 EC
4 GO
Subcellular localization
- Localization
- Cytoplasmic
Enzyme Commission (EC)
1Gene Ontology (GO)
4- GO:0004462 Catalysis of the reaction: (R)-S-lactoylglutathione = glutathione + methylglyoxal.
- GO:0046872 Binding to a metal ion.
- GO:0005737 The contents of a cell excluding the plasma membrane and nucleus, but including other subcellular structures.
- GO:0019243 OBSOLETE. The chemical reactions and pathways resulting in the breakdown of methylglyoxal, CH3-CO-CHO, into pyruvate via the intermediate (R)-S-lactoyl-glutathione. Glutathione is used in the first step of the pathway and then regenerated in the second step.
Sequence domains and features
Domain and signature matches imported from InterPro and related databases.
15 records
Show feature table
| Start | End | DB | Term | Name |
|---|---|---|---|---|
| 1 | 127 | Gene3D | G3DSA:3.10.180.10 | - |
| 1 | 127 | InterPro | IPR029068 | Glyoxalase/Bleomycin resistance protein/Dihydroxybiphenyl dioxygenase |
| 1 | 118 | CDD | cd16358 | GlxI_Ni |
| 1 | 122 | NCBIfam | TIGR00068 | lactoylglutathione lyase |
| 1 | 122 | InterPro | IPR004361 | Glyoxalase I |
| 1 | 120 | ProSiteProfiles | PS51819 | Vicinal oxygen chelate (VOC) domain profile. |
| 1 | 120 | InterPro | IPR037523 | Vicinal oxygen chelate (VOC) domain |
| 1 | 123 | PANTHER | PTHR46036 | LACTOYLGLUTATHIONE LYASE |
| 2 | 117 | Pfam | PF00903 | Glyoxalase/Bleomycin resistance protein/Dioxygenase superfamily |
| 2 | 117 | InterPro | IPR004360 | Glyoxalase/fosfomycin resistance/dioxygenase domain |
| 1 | 122 | SUPERFAMILY | SSF54593 | Glyoxalase/Bleomycin resistance protein/Dihydroxybiphenyl dioxygenase |
| 1 | 122 | InterPro | IPR029068 | Glyoxalase/Bleomycin resistance protein/Dihydroxybiphenyl dioxygenase |
| 63 | 75 | ProSitePatterns | PS00935 | Glyoxalase I signature 2. |
| 63 | 75 | InterPro | IPR018146 | Glyoxalase I, conserved site |
| 1 | 125 | FunFam | G3DSA:3.10.180.10:FF:000002 | Lactoylglutathione lyase |
3D structure
Selected loaded structure. Experimental PDB entries may cover only a portion of the sequence; AlphaFold DB and ColabFold models typically cover the full protein but remain computational predictions.
How colors and pocket overlays are used
Uniform protein color marks the displayed model as a single molecular object.
Experimental PDB structures may be colored by chain to distinguish subunits or copies present in the file.
Pocket colors and alpha spheres are evidence overlays for predicted binding cavities; they are not alternative protein chains.
'Alpha spheres' is FPocket's own cavity-shape geometry, imported when available and aligned with the loaded structure.
'Pocket atoms'/'Predicted site atoms' show the pocket's residue atoms instead: P2Rank reports residues rather than alpha spheres, and FPocket falls back to this when alpha-sphere geometry is unavailable or doesn't align.
'No pocket geometry' means neither alpha spheres nor residue-position data could be found for that pocket; the layer just highlights the same residues as 'Nearby residues'.
Pocket details Inspect a specific pocket, or open the full viewer
Selected pocket
-
- Method
- -
- Score
- -
- Visible layer
- -
- Residues
- -
- Pocket properties
- -
Selecting a pocket opens its details and centers the viewer without clearing other active layers. Use Focus this pocket when you want to hide the rest; use Surface for the wider residue environment.
Binding pockets · P2Rank
Druggability (P2Rank): high ≥ 0.5 · medium 0.2–0.49 · low < 0.2
Pocket 1
P2Rank #1
0.021
Surrounding area
Pocket 2
P2Rank #2
0.021
Surrounding area
Pocket 3
P2Rank #3
0.008
Likely same site as FPocket 2
2.3 Å
10 shared residues
100% of smaller site
Show in viewer
Surrounding area
Binding pockets · FPocket
Druggability (FPocket): high ≥ 0.7 · medium 0.4–0.69 · low < 0.4
Pocket 1
FPocket #2
0.282
Unusual size
Likely same site as P2Rank 3
2.3 Å
10 shared residues
100% of smaller site
Show in viewer
Surrounding area
Residue sets
UniProt: Active site:122-122
Proton donor/acceptor
UniProt: Binding site:122-122
UniProt: Binding site:56-56
UniProt: Binding site:74-74
Binding pockets · P2Rank
Druggability (P2Rank): high ≥ 0.5 · medium 0.2–0.49 · low < 0.2
Pocket 1
P2Rank #1
0.019
Surrounding area
Pocket 2
P2Rank #2
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_A0A0H3GYY2
|
AlphaFold DB | — | — | full sequence | — | Viewing |
|
ColabFold
KP13_05149
|
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.
127 records
Chemistry signal
Structural and bioactivity evidence are both available for this target.
Direct evidence
0
same-protein records
Transferred evidence
77
records from similar proteins
Structural ligands
16
0 loaded crystals
Measured bioactivity
61
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 |
|---|---|---|---|---|---|---|
| 3WL RCSB PDB | Q9CPU0 | 270.2 Da LogP 2.58 TPSA 90.9 | ✓ Ro5 | Alert |
c1ccc(cc1)C2=CC(=O)c3c(cc(c(c3O)O)O)O2
|
|
| CBW RCSB PDB | Q9CPU0 | 470.7 Da LogP 6.41 TPSA 74.6 | 1 viol. | ✓ Clean |
CC1([C@@H]2CC[C@@]3([C@@H]([C@]2(CC[C@@H]1O)C)C…
|
|
| E1L RCSB PDB | Q9CPU0 | 391.4 Da LogP 4.82 TPSA 40.3 | ✓ Ro5 | Alert |
c1ccc2c(c1)c3c([nH]2)CN(CC3)C(=S)Nc4ccc(cc4)OC(…
|
|
| GIP RCSB PDB | Q04760 | 570.4 Da LogP -0.63 TPSA 202.5 | 2 viol. | ✓ Clean |
c1cc(ccc1N(C(O)SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[…
|
|
| GNB RCSB PDB | Q04760 | 488.5 Da LogP -1.00 TPSA 231.4 | 1 viol. | ✓ Clean |
c1cc(ccc1COC(O)SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[…
|
|
| GSB RCSB PDB | Q04760 | 397.5 Da LogP -0.20 TPSA 158.8 | ✓ Ro5 | ✓ Clean |
c1ccc(cc1)CSC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H…
|
|
| GSH RCSB PDB | B6TPH0 | 307.3 Da LogP -2.21 TPSA 158.8 | 1 viol. | ✓ Clean |
C(CC(=O)N[C@@H](CS)C(=O)NCC(=O)O)[C@@H](C(=O)O)N
|
|
| GTX RCSB PDB | Q04760 | 392.5 Da LogP -0.54 TPSA 160.4 | ✓ Ro5 | ✓ Clean |
CCCCCCSC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=…
|
|
| HPU RCSB PDB | Q04760 | 356.4 Da LogP 2.79 TPSA 88.4 | ✓ Ro5 | ✓ Clean |
CS(=O)(=O)Nc1cccc(c1)C2=CC(=CC(=O)N2O)c3ccccc3
|
|
| HPW RCSB PDB | Q04760 | 449.5 Da LogP 2.16 TPSA 134.6 | ✓ Ro5 | ✓ Clean |
CS(=O)(=O)Nc1cc(cc(c1)NS(=O)(=O)C)C2=CC(=CC(=O)…
|
|
| IMN RCSB PDB | Q9CPU0 | 357.8 Da LogP 3.93 TPSA 68.5 | ✓ Ro5 | ✓ Clean |
Cc1c(c2cc(ccc2n1C(=O)c3ccc(cc3)Cl)OC)CC(=O)O
|
|
| MGI RCSB PDB | Q9CPU0 | 304.3 Da LogP 3.00 TPSA 96.2 | ✓ Ro5 | Alert |
Cc1cc(c(c(c1)Oc2cc(c(c(c2)O)C(=O)OC)C)O)O
|
|
| SIN RCSB PDB | Q9I5L8 | 118.1 Da LogP -0.06 TPSA 74.6 | ✓ Ro5 | ✓ Clean |
C(CC(=O)O)C(=O)O
|
|
| TAM RCSB PDB | Q9I5L8 | 163.2 Da LogP -1.17 TPSA 86.7 | ✓ Ro5 | ✓ Clean |
C(CO)C(CCO)(CCO)N
|
|
| ZBF RCSB PDB | Q9CPU0 | 448.4 Da LogP -0.95 TPSA 199.4 | 1 viol. | ✓ Clean |
C#Cc1cccc(c1)N(C(=O)CCC(C(=O)NCC(=O)O)NC(=O)CCC…
|
|
| ZST RCSB PDB | Q9CPU0 | 419.4 Da LogP 3.70 TPSA 85.1 | ✓ Ro5 | ✓ Clean |
c1ccc2c(c1)C(=NN(C2=O)Cc3nc4cc(ccc4s3)C(F)(F)F)…
|
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 |
|---|---|---|---|---|---|---|
| CHEMBL3629116 ChEMBL | Q04760 | 9.52 ~0.3 nM | 1611.3 Da LogP -2.85 TPSA 597.9 | 3 viol. | ✓ Clean |
O=C(O)CNC(=O)C(CSC(=O)N(O)c1ccc(Br)cc1)NC(=O)CC…
|
| CHEMBL4473806 ChEMBL | Q04760 | 9.02 ~1.0 nM | 1944.9 Da LogP -3.72 TPSA 754.1 | 3 viol. | ✓ Clean |
O=C(O)CNC(=O)[C@H](CSC(=O)N(O)c1ccc(Cl)cc1)NC(=…
|
| CHEMBL3629115 ChEMBL | Q04760 | 9.00 ~1.0 nM | 2033.9 Da LogP 2.97 TPSA 622.8 | 3 viol. | ✓ Clean |
O=C(O)CNC(=O)C(CSC(=O)N(O)c1ccc(Br)cc1)NC(=O)CC…
|
| CHEMBL4436073 ChEMBL | Q04760 | 9.00 ~1.0 nM | 448.4 Da LogP -0.95 TPSA 199.4 | 1 viol. | ✓ Clean |
C#Cc1cccc(N(O)C(=O)CC[C@H](NC(=O)CC[C@H](N)C(=O…
|
| CC9 ChEMBL | Q04760 | 8.30 ~5.0 nM | 368.4 Da LogP 3.37 TPSA 93.1 | ✓ Ro5 | ✓ Clean |
COc1c(ccc(c1)/C=C/C(=O)CC(=O)/C=C/c2cc(c(cc2)O)…
|
| CHEMBL549339 ChEMBL | P50107 | 8.21 ~6.2 nM | 617.3 Da LogP 0.46 TPSA 236.7 | 2 viol. | ✓ Clean |
N[C@@H](CCC(=O)N[C@@H](CCC(=O)N(O)c1ccc(Br)cc1)…
|
| CHEMBL4450158 ChEMBL | Q04760 | 8.15 ~7.1 nM | 466.5 Da LogP -0.41 TPSA 199.4 | 1 viol. | ✓ Clean |
C#Cc1ccc(N(O)C(=O)SC[C@H](NC(=O)CC[C@H](N)C(=O)…
|
| CHEMBL4438930 ChEMBL | Q04760 | 8.00 ~10.0 nM | 568.3 Da LogP 0.22 TPSA 199.4 | 2 viol. | ✓ Clean |
N[C@@H](CCC(=O)N[C@@H](CSC(=O)N(O)c1ccc(I)cc1)C…
|
| HPJ ChEMBL | Q04760 | 7.96 ~11.0 nM | 375.4 Da LogP 3.81 TPSA 69.3 | ✓ Ro5 | ✓ Clean |
COCCCn1ccc2c1ncc(c2)C3=CC(=CC(=O)N3O)c4ccccc4
|
| CHEMBL1160349 ChEMBL | Q04760 | 7.85 ~14.1 nM | 521.3 Da LogP 0.38 TPSA 199.4 | 2 viol. | ✓ Clean |
NC(CCC(=O)NC(CSC(=O)N(O)c1ccc(Br)cc1)C(=O)NCC(=…
|
| CHEMBL128872 ChEMBL | Q04760 | 7.85 ~14.1 nM | 521.3 Da LogP 0.38 TPSA 199.4 | 2 viol. | ✓ Clean |
N[C@@H](CCC(=O)N[C@@H](CSC(=O)N(O)c1ccc(Br)cc1)…
|
| CHEMBL128935 ChEMBL | Q04760 | 7.85 ~14.1 nM | 442.5 Da LogP -0.39 TPSA 199.4 | 1 viol. | ✓ Clean |
N[C@@H](CCC(=O)N[C@@H](CSC(=O)N(O)c1ccccc1)C(=O…
|
| CHEMBL2203978 ChEMBL | Q04760 | 7.85 ~14.1 nM | 361.4 Da LogP 3.42 TPSA 69.3 | ✓ Ro5 | ✓ Clean |
COCCn1ccc2cc(-c3cc(-c4ccccc4)cc(=O)n3O)cnc21
|
| CHEMBL127840 ChEMBL | Q04760 | 7.80 ~15.8 nM | 450.5 Da LogP -0.01 TPSA 199.4 | 1 viol. | ✓ Clean |
CCCCCCN(O)C(=O)SC[C@H](NC(=O)CC[C@H](N)C(=O)O)C…
|
| CHEMBL128836 ChEMBL | Q04760 | 7.75 ~17.8 nM | 464.5 Da LogP 0.38 TPSA 199.4 | 1 viol. | ✓ Clean |
CCCCCCCN(O)C(=O)SC[C@H](NC(=O)CC[C@H](N)C(=O)O)…
|
| CHEMBL4559486 ChEMBL | Q04760 | 7.72 ~19.1 nM | 466.5 Da LogP -0.41 TPSA 199.4 | 1 viol. | ✓ Clean |
C#Cc1cccc(N(O)C(=O)SC[C@H](NC(=O)CC[C@H](N)C(=O…
|
| CHEMBL3220929 ChEMBL | Q04760 | 7.58 ~26.3 nM | 586.6 Da LogP 5.45 TPSA 142.2 | 2 viol. | ✓ Clean |
C#CCCCC(=O)Nc1ccc(C(=O)c2ccc(Nc3ncc(F)c(Nc4cccc…
|
| CHEMBL1163011 ChEMBL | P50107 | 7.49 ~32.4 nM | 504.3 Da LogP -0.77 TPSA 211.4 | 2 viol. | ✓ Clean |
N[C@@H](CNC(=O)N[C@@H](CCC(=O)N(O)c1ccc(Br)cc1)…
|
| CHEMBL2203976 ChEMBL | Q04760 | 7.40 ~39.8 nM | 436.5 Da LogP 3.92 TPSA 103.1 | ✓ Ro5 | ✓ Clean |
NC(=O)c1cccc(Cn2ccc3cc(-c4cc(-c5ccccc5)cc(=O)n4…
|
| CHEMBL1160350 ChEMBL | Q04760 | 7.34 ~45.7 nM | 476.9 Da LogP 0.27 TPSA 199.4 | 1 viol. | ✓ Clean |
NC(CCC(=O)NC(CSC(=O)N(O)c1ccc(Cl)cc1)C(=O)NCC(=…
|
| CHEMBL131578 ChEMBL | Q04760 | 7.34 ~45.7 nM | 476.9 Da LogP 0.27 TPSA 199.4 | 1 viol. | ✓ Clean |
N[C@@H](CCC(=O)N[C@@H](CSC(=O)N(O)c1ccc(Cl)cc1)…
|
| CHEMBL3220931 ChEMBL | Q04760 | 7.34 ~45.7 nM | 465.5 Da LogP 5.27 TPSA 105.2 | 1 viol. | ✓ Clean |
CS(=O)(=O)Nc1ccccc1Nc1nc(Nc2ccc(Oc3ccccc3)cc2)n…
|
| CHEMBL3629119 ChEMBL | Q04760 | 7.34 ~45.7 nM | 577.0 Da LogP 0.85 TPSA 211.7 | 2 viol. | ✓ Clean |
CCOC(=O)CCNC(CCC(=O)NC(CSC(=O)N(O)c1ccc(Cl)cc1)…
|
| CHEMBL3220930 ChEMBL | Q04760 | 7.29 ~51.3 nM | 507.5 Da LogP 4.83 TPSA 122.3 | 1 viol. | ✓ Clean |
CS(=O)(=O)Nc1ccccc1Nc1nc(Nc2ccc(C(=O)OCc3ccccc3…
|
| CHEMBL3220932 ChEMBL | Q04760 | 7.27 ~53.7 nM | 407.9 Da LogP 4.13 TPSA 96.0 | ✓ Ro5 | ✓ Clean |
CS(=O)(=O)Nc1ccccc1Nc1nc(Nc2ccc(Cl)cc2)ncc1F
|
| CHEMBL218644 ChEMBL | Q04760 | 7.10 ~79.4 nM | 476.3 Da LogP 0.56 TPSA 158.8 | ✓ Ro5 | ✓ Clean |
N[C@@H](CCC(=O)N[C@@H](CSCc1ccc(Br)cc1)C(=O)NCC…
|
| CHEMBL560959 ChEMBL | P50107 | 6.91 ~123.0 nM | 617.3 Da LogP 0.18 TPSA 236.7 | 2 viol. | ✓ Clean |
N[C@@H](CCC(=O)N[C@@H](CCN(O)C(=O)c1ccc(Br)cc1)…
|
| CHEMBL3629118 ChEMBL | Q04760 | 6.89 ~128.8 nM | 533.0 Da LogP 0.49 TPSA 202.4 | 2 viol. | ✓ Clean |
CC(=O)CNC(CCC(=O)NC(CSC(=O)N(O)c1ccc(Cl)cc1)C(=…
|
| CHEMBL4584432 ChEMBL | Q9CPU0 | 6.82 ~151.4 nM | 290.3 Da LogP 2.91 TPSA 107.2 | ✓ Ro5 | Alert |
Cc1cc(O)c(O)c(Oc2cc(C)c(C(=O)O)c(O)c2)c1
|
| CHEMBL1160353 ChEMBL | Q04760 | 6.80 ~158.5 nM | 442.5 Da LogP -0.39 TPSA 199.4 | 1 viol. | ✓ Clean |
NC(CCC(=O)NC(CSC(=O)N(O)c1ccccc1)C(=O)NCC(=O)O)…
|
| CHEMBL129965 ChEMBL | Q04760 | 6.77 ~169.8 nM | 436.5 Da LogP -0.40 TPSA 199.4 | 1 viol. | ✓ Clean |
CCCCCN(O)C(=O)SC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(…
|
| CHEMBL128447 ChEMBL | Q04760 | 6.75 ~177.8 nM | 422.5 Da LogP -0.79 TPSA 199.4 | 1 viol. | ✓ Clean |
CCCCN(O)C(=O)SC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=…
|
| CHEMBL2203975 ChEMBL | Q04760 | 6.60 ~251.2 nM | 302.3 Da LogP 3.90 TPSA 58.0 | ✓ Ro5 | ✓ Clean |
O=c1cc(-c2ccccc2)cc(-c2ccc3[nH]ccc3c2)n1O
|
| CHEMBL2203963 ChEMBL | Q04760 | 6.58 ~263.0 nM | 360.4 Da LogP 4.02 TPSA 56.4 | ✓ Ro5 | ✓ Clean |
COCCn1ccc2cc(-c3cc(-c4ccccc4)cc(=O)n3O)ccc21
|
| CHEMBL2203974 ChEMBL | Q04760 | 6.55 ~281.8 nM | 303.3 Da LogP 3.30 TPSA 70.9 | ✓ Ro5 | ✓ Clean |
O=c1cc(-c2ccccc2)cc(-c2cnc3[nH]ccc3c2)n1O
|
| CHEMBL2203965 ChEMBL | Q04760 | 6.52 ~302.0 nM | 374.4 Da LogP 4.41 TPSA 56.4 | ✓ Ro5 | ✓ Clean |
COCCCn1ccc2cc(-c3cc(-c4ccccc4)cc(=O)n3O)ccc21
|
| CHEMBL2203966 ChEMBL | Q04760 | 6.52 ~302.0 nM | 359.4 Da LogP 4.57 TPSA 60.0 | ✓ Ro5 | ✓ Clean |
CCCCn1ccc2cc(-c3cc(-c4ccccc4)cc(=O)n3O)cnc21
|
| CHEMBL3629117 ChEMBL | Q04760 | 6.48 ~331.1 nM | 548.0 Da LogP -0.23 TPSA 228.5 | 2 viol. | ✓ Clean |
NCCC(=O)NC(CCC(=O)NC(CSC(=O)N(O)c1ccc(Cl)cc1)C(…
|
| CHEMBL4559294 ChEMBL | Q04760 | 6.43 ~371.5 nM | 395.9 Da LogP 4.75 TPSA 72.0 | ✓ Ro5 | ✓ Clean |
O=S(=O)(Nc1ccc(-c2cccc(Cl)c2)c2cccnc12)c1ccccn1
|
| CHEMBL4516514 ChEMBL | Q04760 | 6.34 ~457.1 nM | 449.5 Da LogP 4.23 TPSA 90.4 | ✓ Ro5 | ✓ Clean |
COc1cc(CCc2cc(NS(=O)(=O)c3ccccn3)c3ncccc3c2)cc(…
|
| CHEMBL2203977 ChEMBL | Q04760 | 6.32 ~478.6 nM | 435.5 Da LogP 4.52 TPSA 90.3 | ✓ Ro5 | ✓ Clean |
NC(=O)c1cccc(Cn2ccc3cc(-c4cc(-c5ccccc5)cc(=O)n4…
|
| CHEMBL4543065 ChEMBL | Q04760 | 6.32 ~478.6 nM | 395.9 Da LogP 4.75 TPSA 72.0 | ✓ Ro5 | ✓ Clean |
O=S(=O)(Nc1ccc(-c2ccc(Cl)cc2)c2cccnc12)c1ccccn1
|
| CHEMBL4539074 ChEMBL | Q04760 | 6.30 ~501.2 nM | 361.4 Da LogP 4.10 TPSA 72.0 | ✓ Ro5 | ✓ Clean |
O=S(=O)(Nc1ccc(-c2ccccc2)c2cccnc12)c1ccccn1
|
| CHEMBL2203967 ChEMBL | Q04760 | 6.29 ~512.9 nM | 373.5 Da LogP 4.96 TPSA 60.0 | ✓ Ro5 | ✓ Clean |
CCCCCn1ccc2cc(-c3cc(-c4ccccc4)cc(=O)n3O)cnc21
|
| CHEMBL4457949 ChEMBL | Q04760 | 6.27 ~537.0 nM | 430.3 Da LogP 5.40 TPSA 72.0 | 1 viol. | ✓ Clean |
O=S(=O)(Nc1ccc(-c2ccc(Cl)c(Cl)c2)c2cccnc12)c1cc…
|
| MYC ChEMBL | Q04760 | 6.25 ~562.3 nM | 318.2 Da LogP 1.69 TPSA 151.6 | 1 viol. | Alert |
c1c(cc(c(c1O)O)O)C2=C(C(=O)c3c(cc(cc3O2)O)O)O
|
| CHEMBL4571524 ChEMBL | Q04760 | 6.23 ~588.8 nM | 425.9 Da LogP 4.76 TPSA 81.2 | ✓ Ro5 | ✓ Clean |
COc1ccc(-c2ccc(NS(=O)(=O)c3ccccn3)c3ncccc23)cc1…
|
| CHEMBL4573731 ChEMBL | Q04760 | 6.19 ~645.7 nM | 391.5 Da LogP 4.11 TPSA 81.2 | ✓ Ro5 | ✓ Clean |
COc1ccc(-c2ccc(NS(=O)(=O)c3ccccn3)c3ncccc23)cc1
|
| CHEMBL4466017 ChEMBL | Q04760 | 6.14 ~724.4 nM | 379.4 Da LogP 4.24 TPSA 72.0 | ✓ Ro5 | ✓ Clean |
O=S(=O)(Nc1ccc(-c2ccc(F)cc2)c2cccnc12)c1ccccn1
|
| PIT ChEMBL | Q04760 | 6.12 ~758.6 nM | 244.2 Da LogP 2.68 TPSA 80.9 | ✓ Ro5 | Alert |
c1cc(c(cc1\C=C\c2cc(cc(c2)O)O)O)O
|
| CHEMBL129597 ChEMBL | Q04760 | 6.10 ~794.3 nM | 408.4 Da LogP -1.18 TPSA 199.4 | 1 viol. | ✓ Clean |
CCCN(O)C(=O)SC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O…
|
| CHEMBL4514413 ChEMBL | Q04760 | 6.10 ~794.3 nM | 389.5 Da LogP 4.22 TPSA 72.0 | ✓ Ro5 | ✓ Clean |
O=S(=O)(Nc1ccc(CCc2ccccc2)c2cccnc12)c1ccccn1
|
| CHEMBL4532036 ChEMBL | Q04760 | 6.10 ~794.3 nM | 407.5 Da LogP 4.35 TPSA 72.0 | ✓ Ro5 | ✓ Clean |
O=S(=O)(Nc1ccc(CCc2ccc(F)cc2)c2cccnc12)c1ccccn1
|
| CHEMBL1701911 ChEMBL | Q04760 | — | 271.3 Da LogP 2.65 TPSA 75.6 | ✓ Ro5 | ✓ Clean |
COc1ccc(C(=O)Nc2ccccc2C(=O)O)cc1
|
| CHEMBL1910548 ChEMBL | Q04760 | — | 325.4 Da LogP 4.32 TPSA 59.4 | ✓ Ro5 | ✓ Clean |
COc1ccc(/C=C(/CC(=O)O)c2nc3ccccc3s2)cc1
|
| CHEMBL1910549 ChEMBL | Q04760 | — | 331.4 Da LogP 3.59 TPSA 75.6 | ✓ Ro5 | ✓ Clean |
COc1ccc(C(=O)Nc2sc3c(c2C(=O)O)CCCC3)cc1
|
| CHEMBL3220928 ChEMBL | Q04760 | — | 718.8 Da LogP 5.37 TPSA 183.3 | 3 viol. | ✓ Clean |
CS(=O)(=O)Nc1ccccc1Nc1nc(Nc2ccc(C(=O)c3ccc(NC(=…
|
| CHEMBL3299110 ChEMBL | Q04760 | — | 558.4 Da LogP -1.14 TPSA 211.4 | 1 viol. | ✓ Clean |
N[C@@H](CCC(=O)N[C@@H](CSCC(=O)OCCCCOC(=O)CBr)C…
|
| CHEMBL4129274 ChEMBL | Q04760 | — | 851.5 Da LogP 4.76 TPSA 183.3 | 3 viol. | Alert |
C=CC(=O)Nc1ccccc1Nc1nc(Nc2ccc(N3CCN(CCOCCOCCOCC…
|
| CHEMBL44509 ChEMBL | Q04760 | — | 300.4 Da LogP 3.89 TPSA 36.9 | ✓ Ro5 | ✓ Clean |
COc1cc(/C=C/c2ccc(OC)c(OC)c2)cc(OC)c1
|
| CHEMBL517039 ChEMBL | Q04760 | — | 612.6 Da LogP 3.36 TPSA 136.8 | 1 viol. | ✓ Clean |
N[C@@H](CCC(=O)N[C@@H](CSCc1ccc(Br)cc1)C(=O)NCC…
|
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 |
|---|---|---|---|---|---|
| ZINC123860 ZINC | 1.000 | 271.3 Da LogP 2.65 TPSA 75.6 | ✓ Ro5 | ✓ Clean |
COc1ccc(C(=O)Nc2ccccc2C(=O)O)cc1
|
| ZINC13339192 ZINC | 1.000 | 325.4 Da LogP 4.32 TPSA 59.4 | ✓ Ro5 | ✓ Clean |
COc1ccc(/C=C(\CC(=O)O)c2nc3ccccc3s2)cc1
|
| ZINC13340303 ZINC | 1.000 | 300.4 Da LogP 3.89 TPSA 36.9 | ✓ Ro5 | ✓ Clean |
COc1cc(/C=C\c2ccc(OC)c(OC)c2)cc(OC)c1
|
| ZINC14036 ZINC | 1.000 | 244.2 Da LogP 2.68 TPSA 80.9 | ✓ Ro5 | Alert |
Oc1cc(O)cc(/C=C/c2ccc(O)c(O)c2)c1
|
| ZINC1616881 ZINC | 1.000 | 300.4 Da LogP 3.89 TPSA 36.9 | ✓ Ro5 | ✓ Clean |
COc1cc(/C=C/c2ccc(OC)c(OC)c2)cc(OC)c1
|
| ZINC17255287 ZINC | 1.000 | 368.4 Da LogP 3.37 TPSA 93.1 | ✓ Ro5 | ✓ Clean |
COc1cc(/C=C\C(=O)CC(=O)/C=C/c2ccc(O)c(OC)c2)ccc…
|
| ZINC1857623737 ZINC | 1.000 | 244.2 Da LogP 2.68 TPSA 80.9 | ✓ Ro5 | Alert |
Oc1cc(O)cc(C=Cc2ccc(O)c(O)c2)c1
|
| ZINC1857743026 ZINC | 1.000 | 368.4 Da LogP 3.37 TPSA 93.1 | ✓ Ro5 | ✓ Clean |
COc1cc(C=CC(=O)CC(=O)C=Cc2ccc(O)c(OC)c2)ccc1O
|
| ZINC2053512126 ZINC | 1.000 | 325.4 Da LogP 4.32 TPSA 59.4 | ✓ Ro5 | ✓ Clean |
COc1ccc(C=C(CC(=O)O)c2nc3ccccc3s2)cc1
|
| ZINC2293792073 ZINC | 1.000 | 300.4 Da LogP 3.89 TPSA 36.9 | ✓ Ro5 | ✓ Clean |
COc1cc(C=Cc2ccc(OC)c(OC)c2)cc(OC)c1
|
| ZINC31261437 ZINC | 1.000 | 368.4 Da LogP 3.37 TPSA 93.1 | ✓ Ro5 | ✓ Clean |
COc1cc(/C=C\C(=O)CC(=O)/C=C\c2ccc(O)c(OC)c2)ccc…
|
| ZINC3148790 ZINC | 1.000 | 331.4 Da LogP 3.59 TPSA 75.6 | ✓ Ro5 | ✓ Clean |
COc1ccc(C(=O)Nc2sc3c(c2C(=O)O)CCCC3)cc1
|
| ZINC3830891 ZINC | 1.000 | 307.3 Da LogP -2.21 TPSA 158.8 | 1 viol. | ✓ Clean |
N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)O)C(=O)O
|
| ZINC3871633 ZINC | 1.000 | 270.2 Da LogP 2.58 TPSA 90.9 | ✓ Ro5 | Alert |
O=c1cc(-c2ccccc2)oc2cc(O)c(O)c(O)c12
|
| ZINC3884664 ZINC | 1.000 | 325.4 Da LogP 4.32 TPSA 59.4 | ✓ Ro5 | ✓ Clean |
COc1ccc(/C=C(/CC(=O)O)c2nc3ccccc3s2)cc1
|
| ZINC538557 ZINC | 1.000 | 419.4 Da LogP 3.70 TPSA 85.1 | ✓ Ro5 | ✓ Clean |
O=C(O)Cc1nn(Cc2nc3cc(C(F)(F)F)ccc3s2)c(=O)c2ccc…
|
| ZINC5552326 ZINC | 1.000 | 244.2 Da LogP 2.68 TPSA 80.9 | ✓ Ro5 | Alert |
Oc1cc(O)cc(/C=C\c2ccc(O)c(O)c2)c1
|
| ZINC601283 ZINC | 1.000 | 357.8 Da LogP 3.93 TPSA 68.5 | ✓ Ro5 | ✓ Clean |
COc1ccc2c(c1)c(CC(=O)O)c(C)n2C(=O)c1ccc(Cl)cc1
|
| ZINC899824 ZINC | 1.000 | 368.4 Da LogP 3.37 TPSA 93.1 | ✓ Ro5 | ✓ Clean |
COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(O)c(OC)c2)ccc…
|
| ZINC227493 ZINC | 0.952 | 317.4 Da LogP 3.20 TPSA 75.6 | ✓ Ro5 | ✓ Clean |
COc1ccc(C(=O)Nc2sc3c(c2C(=O)O)CCC3)cc1
|
| ZINC2122978 ZINC | 0.943 | 390.4 Da LogP 3.90 TPSA 104.7 | ✓ Ro5 | ✓ Clean |
COc1ccc(C(=O)Nc2ccccc2C(=O)Nc2ccccc2C(=O)O)cc1
|
| ZINC2356428976 ZINC | 0.912 | 354.4 Da LogP 3.07 TPSA 104.1 | ✓ Ro5 | Alert |
COc1cc(C=CC(=O)CC(=O)C=Cc2ccc(O)c(O)c2)ccc1O
|
| ZINC34581303 ZINC | 0.912 | 234.3 Da LogP 1.96 TPSA 63.6 | ✓ Ro5 | ✓ Clean |
COc1cc(/C=C/C(=O)CC(C)=O)ccc1O
|
| ZINC5543044 ZINC | 0.912 | 354.4 Da LogP 3.07 TPSA 104.1 | ✓ Ro5 | Alert |
COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(O)c(O)c2)ccc1O
|
| ZINC4547383 ZINC | 0.892 | 390.4 Da LogP 3.90 TPSA 104.7 | ✓ Ro5 | ✓ Clean |
COc1ccc(C(=O)Nc2ccc(C(=O)Nc3ccccc3C(=O)O)cc2)cc1
|
| ZINC1903857764 ZINC | 0.886 | 338.4 Da LogP 3.36 TPSA 83.8 | ✓ Ro5 | ✓ Clean |
COc1cc(C=CC(=O)CC(=O)C=Cc2ccc(O)cc2)ccc1O
|
| ZINC31430198 ZINC | 0.886 | 338.4 Da LogP 3.36 TPSA 83.8 | ✓ Ro5 | ✓ Clean |
COc1cc(/C=C\C(=O)CC(=O)/C=C\c2ccc(O)cc2)ccc1O
|
| ZINC31430201 ZINC | 0.886 | 338.4 Da LogP 3.36 TPSA 83.8 | ✓ Ro5 | ✓ Clean |
COc1cc(/C=C/C(=O)CC(=O)/C=C\c2ccc(O)cc2)ccc1O
|
| ZINC31430204 ZINC | 0.886 | 338.4 Da LogP 3.36 TPSA 83.8 | ✓ Ro5 | ✓ Clean |
COc1cc(/C=C\C(=O)CC(=O)/C=C/c2ccc(O)cc2)ccc1O
|
| ZINC5115722 ZINC | 0.886 | 338.4 Da LogP 3.36 TPSA 83.8 | ✓ Ro5 | ✓ Clean |
COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(O)cc2)ccc1O
|
| ZINC5131035 ZINC | 0.833 | 355.4 Da LogP 4.33 TPSA 68.7 | ✓ Ro5 | ✓ Clean |
COc1cc(/C=C(\CC(=O)O)c2nc3ccccc3s2)cc(OC)c1
|
| ZINC35685 ZINC | 0.822 | 345.4 Da LogP 3.67 TPSA 64.6 | ✓ Ro5 | ✓ Clean |
COC(=O)c1c(NC(=O)c2ccc(OC)cc2)sc2c1CCCC2
|
| ZINC2039408 ZINC | 0.820 | 371.8 Da LogP 4.02 TPSA 57.5 | ✓ Ro5 | ✓ Clean |
COC(=O)Cc1c(C)n(C(=O)c2ccc(Cl)cc2)c2ccc(OC)cc12
|
| ZINC3800222 ZINC | 0.820 | 386.8 Da LogP 3.69 TPSA 71.8 | ✓ Ro5 | ✓ Clean |
COc1ccc2c(c1)c(CC(=O)N(C)O)c(C)n2C(=O)c1ccc(Cl)…
|
| ZINC1777699113 ZINC | 0.814 | 425.4 Da LogP 3.76 TPSA 85.1 | ✓ Ro5 | ✓ Clean |
O=C(O)Cc1nn(Cc2nc3cc(C(F)(F)F)ccc3s2)c(=O)c2csc…
|
| ZINC4475078 ZINC | 0.813 | 323.3 Da LogP 3.27 TPSA 68.5 | ✓ Ro5 | ✓ Clean |
COc1ccc2c(c1)c(CC(=O)O)c(C)n2C(=O)c1ccccc1
|
| ZINC6238092 ZINC | 0.813 | 369.4 Da LogP 3.78 TPSA 96.7 | ✓ Ro5 | ✓ Clean |
O=C(O)COc1ccc(/C=C(\CC(=O)O)c2nc3ccccc3s2)cc1
|
| ZINC96295786 ZINC | 0.813 | 324.4 Da LogP 3.72 TPSA 65.2 | ✓ Ro5 | ✓ Clean |
COc1ccc(/C=C(\CC(N)=O)c2nc3ccccc3s2)cc1
|
| ZINC601272 ZINC | 0.811 | 415.8 Da LogP 3.47 TPSA 94.8 | ✓ Ro5 | ✓ Clean |
COc1ccc2c(c1)c(CC(=O)OCC(=O)O)c(C)n2C(=O)c1ccc(…
|
| ZINC2819534 ZINC | 0.804 | 359.4 Da LogP 4.06 TPSA 64.6 | ✓ Ro5 | ✓ Clean |
COC(=O)c1c(NC(=O)c2ccc(OC)cc2)sc2c1CCCCC2
|
| ZINC38763 ZINC | 0.804 | 330.4 Da LogP 2.99 TPSA 81.4 | ✓ Ro5 | ✓ Clean |
COc1ccc(C(=O)Nc2sc3c(c2C(N)=O)CCCC3)cc1
|
| ZINC4348749 ZINC | 0.804 | 344.4 Da LogP 3.25 TPSA 67.4 | ✓ Ro5 | ✓ Clean |
CNC(=O)c1c(NC(=O)c2ccc(OC)cc2)sc2c1CCCC2
|
| ZINC688861 ZINC | 0.804 | 373.5 Da LogP 4.45 TPSA 64.6 | ✓ Ro5 | ✓ Clean |
COC(=O)c1c(NC(=O)c2ccc(OC)cc2)sc2c1CCCCCC2
|
| ZINC13809379 ZINC | 0.804 | 384.9 Da LogP 3.93 TPSA 51.5 | ✓ Ro5 | ✓ Clean |
COc1ccc2c(c1)c(CC(=O)N(C)C)c(C)n2C(=O)c1ccc(Cl)…
|
| ZINC12602328 ZINC | 0.800 | 325.4 Da LogP 4.32 TPSA 59.4 | ✓ Ro5 | ✓ Clean |
COc1cccc(/C=C(\CC(=O)O)c2nc3ccccc3s2)c1
|
| ZINC2053511772 ZINC | 0.800 | 325.4 Da LogP 4.32 TPSA 59.4 | ✓ Ro5 | ✓ Clean |
COc1cccc(C=C(CC(=O)O)c2nc3ccccc3s2)c1
|
| ZINC3884666 ZINC | 0.800 | 325.4 Da LogP 4.32 TPSA 59.4 | ✓ Ro5 | ✓ Clean |
COc1cccc(/C=C(/CC(=O)O)c2nc3ccccc3s2)c1
|
| ZINC5832686 ZINC | 0.796 | 353.4 Da LogP 4.10 TPSA 76.5 | ✓ Ro5 | ✓ Clean |
COC(=O)c1ccc(/C=C(\CC(=O)O)c2nc3ccccc3s2)cc1
|
| ZINC8380671 ZINC | 0.795 | 295.4 Da LogP 4.31 TPSA 50.2 | ✓ Ro5 | ✓ Clean |
O=C(O)C/C(=C/c1ccccc1)c1nc2ccccc2s1
|
| ZINC389992 ZINC | 0.789 | 331.4 Da LogP 4.18 TPSA 55.4 | ✓ Ro5 | ✓ Clean |
COc1ccc(C(=O)Nc2ccccc2C(=O)c2ccccc2)cc1
|
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.