Length
394
Pocket druggability
0.935
Direct ligand evidence
0
191 total records
Functional annotation
0 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
Independent pocket support: FPocket + P2Rank
Both predictors report a high-scoring binding site (FPocket 0.94, P2Rank 0.97). 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 0.94. This is a computational pocket signal, not binding validation.
Second pocket predictor agrees
P2Rank predicted binding-site probability 0.97.
Review the complete evidence below
Risks to review
Human similarity
Top human hit identity: 35.695%. This target also has a predicted binding pocket (FPocket 0.94) — check the ligand evidence before deprioritizing on off-target risk alone.
Microbiome similarity
123 of 4744 screened genomes (2.6%) have a significant similarity hit. This target also has a predicted binding pocket (FPocket 0.94) — 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 (%)
- 35.695 Lower values reduce human off-target concern.
- Human E-value
- 4.78e-66
- Gut microbiome similarity
- 2.6% 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.
Localization
- Localization
- Cytoplasmic
Structure confidence
- ColabFold pLDDT
- 93.0 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
0.935
P2Rank
0.969
ColabFold model
Core conservation
Conserved core gene
Gut microbiome
123 / 4744
genomes with a hit
Cross-references
External database identifiers for this protein, its structures, ligands, and metabolic reactions.
Sequence
Chemistry
ChEMBL
CHEMBL6034149
ChEMBL
CHEMBL6006896
ChEMBL
CHEMBL4855986
ChEMBL
CHEMBL5760531
ChEMBL
CHEMBL5777465
ChEMBL
CHEMBL5782154
ChEMBL
CHEMBL5801102
ChEMBL
CHEMBL5838689
ChEMBL
CHEMBL5839087
ChEMBL
CHEMBL5846042
ChEMBL
CHEMBL5850203
ChEMBL
CHEMBL5854222
ChEMBL
CHEMBL5864315
ChEMBL
CHEMBL5952776
ChEMBL
CHEMBL5954178
ChEMBL
CHEMBL5959206
ChEMBL
CHEMBL5968915
ChEMBL
CHEMBL5973858
ChEMBL
CHEMBL5985259
ChEMBL
CHEMBL5994255
ChEMBL
CHEMBL6006430
ChEMBL
CHEMBL4861379
ChEMBL
CHEMBL5753348
ChEMBL
CHEMBL5755685
ChEMBL
CHEMBL5756785
ChEMBL
CHEMBL5757823
ChEMBL
CHEMBL5806146
ChEMBL
CHEMBL5814643
ChEMBL
CHEMBL5823871
ChEMBL
CHEMBL5835259
ChEMBL
CHEMBL5839502
ChEMBL
CHEMBL5844750
ChEMBL
CHEMBL5854368
ChEMBL
CHEMBL5920613
ChEMBL
CHEMBL5941699
ChEMBL
CHEMBL5947976
ChEMBL
CHEMBL5962104
ChEMBL
CHEMBL5978848
ChEMBL
CHEMBL5984508
ChEMBL
CHEMBL6001061
ChEMBL
CHEMBL6002960
ChEMBL
CHEMBL6033494
ChEMBL
CHEMBL6037542
ChEMBL
CHEMBL6046125
ChEMBL
CHEMBL6051541
ChEMBL
CHEMBL6055355
ChEMBL
CHEMBL5743261
ChEMBL
CHEMBL5750950
ChEMBL
CHEMBL5751458
ChEMBL
CHEMBL5774638
ChEMBL
CHEMBL5816289
ChEMBL
CHEMBL5843855
ChEMBL
CHEMBL5851208
ChEMBL
CHEMBL5875394
ChEMBL
CHEMBL5884395
ChEMBL
CHEMBL5944532
ChEMBL
CHEMBL5953250
ChEMBL
CHEMBL5975526
ChEMBL
CHEMBL5978124
ChEMBL
CHEMBL5979221
ChEMBL
CHEMBL5996587
ChEMBL
CHEMBL6014903
ChEMBL
CHEMBL6036181
ChEMBL
CHEMBL6051146
ChEMBL
CHEMBL6052877
ChEMBL
CHEMBL6053570
ChEMBL
CHEMBL4847068
ChEMBL
CHEMBL5788143
ChEMBL
CHEMBL5810319
ChEMBL
CHEMBL5820011
ChEMBL
CHEMBL5828943
ChEMBL
CHEMBL5831679
ChEMBL
CHEMBL5859876
ChEMBL
CHEMBL5866917
ChEMBL
CHEMBL5878824
ChEMBL
CHEMBL5888439
ChEMBL
CHEMBL5906212
ChEMBL
CHEMBL5954186
ChEMBL
CHEMBL5974421
ChEMBL
CHEMBL5992553
ChEMBL
CHEMBL5744157
ChEMBL
CHEMBL5801662
ChEMBL
CHEMBL5805975
ChEMBL
CHEMBL5822945
ChEMBL
CHEMBL5838670
ChEMBL
CHEMBL5866960
ChEMBL
CHEMBL5879599
ChEMBL
CHEMBL5938881
ChEMBL
CHEMBL5998510
ChEMBL
CHEMBL6000579
ChEMBL
CHEMBL6013933
ChEMBL
CHEMBL6060494
ChEMBL
CHEMBL5827792
ChEMBL
CHEMBL5889788
ChEMBL
CHEMBL5891518
ChEMBL
CHEMBL5952692
ChEMBL
CHEMBL5960547
ChEMBL
CHEMBL5987539
ChEMBL
CHEMBL6021462
ChEMBL
CHEMBL5756794
Sequence
Primary amino-acid sequence viewer.
MIVSAPSDYREAARRRLPRFLFDYIDGGAVAENTMNANAAELASVALRQRVLCGAGEPTLATTILDAPWAMPVALGPVGATGMYARRGEVQAARAASRAGIPYTLSTVSVCSIEEVASHASGALWSQLYVLKDRGYMRNALERAWAAGMKTLVFTVDMPIPGSRYRDNRSGMSGPHATLRQYLQACTHPRWAMNVGLAGRPLSFGNIEAYTGHKMTMDDYMGFISNNFDPSIAWHDLEWIRDSWQGKLIIKGILDADDARNAVRLGADGIVVSNHGGRQLDGAIPTARALPRVVDAVGDDLTVLADSGVRSGVDVIRLLALGAKGVLLGRAYIYALAAAGEAGVAHLLRLFAEDMKVTMTLTGATSPSAISLDCLDRLEQDQHRTHAVPVSLPA
Functional annotations
Enzyme classification and Gene Ontology terms linked to this protein.
7 GO
Gene Ontology (GO)
7- GO:0016491 Catalysis of an oxidation-reduction (redox) reaction, a reversible chemical reaction in which the oxidation state of an atom or atoms within a molecule is altered. One substrate acts as a hydrogen or electron donor and becomes oxidized, while the other acts as hydrogen or electron acceptor and becomes reduced.
- GO:0006089 The chemical reactions and pathways involving lactate, the anion of lactic acid.
- GO:0010181 Binding to flavin mono nucleotide. Flavin mono nucleotide (FMN) is the coenzyme or the prosthetic group of various flavoprotein oxidoreductase enzymes.
- GO:0004457 Catalysis of the reaction: lactate + NAD+ = H+ + NADH + pyruvate.
- GO:0005886 The membrane surrounding a cell that separates the cell from its external environment. It consists of a phospholipid bilayer and associated proteins.
- GO:0004459 Catalysis of the reaction: (S)-lactate + NAD+ = pyruvate + NADH + H+.
- GO:0009060 The enzymatic release of energy from inorganic and organic compounds (especially carbohydrates and fats) which requires oxygen as the terminal electron acceptor.
Sequence domains and features
Domain and signature matches imported from InterPro and related databases.
17 records
Show feature table
| Start | End | DB | Term | Name |
|---|---|---|---|---|
| 273 | 279 | ProSitePatterns | PS00557 | FMN-dependent alpha-hydroxy acid dehydrogenases active site. |
| 273 | 279 | InterPro | IPR008259 | FMN-dependent alpha-hydroxy acid dehydrogenase, active site |
| 3 | 389 | Gene3D | G3DSA:3.20.20.70 | Aldolase class I |
| 3 | 389 | InterPro | IPR013785 | Aldolase-type TIM barrel |
| 2 | 380 | FunFam | G3DSA:3.20.20.70:FF:000029 | L-lactate dehydrogenase |
| 13 | 375 | Pfam | PF01070 | FMN-dependent dehydrogenase |
| 13 | 375 | InterPro | IPR000262 | FMN-dependent dehydrogenase |
| 7 | 371 | CDD | cd02809 | alpha_hydroxyacid_oxid_FMN |
| 7 | 371 | InterPro | IPR012133 | Alpha-hydroxy acid dehydrogenase, FMN-dependent |
| 2 | 380 | PIRSF | PIRSF000138 | Al-hdrx_acd_dh |
| 2 | 380 | InterPro | IPR012133 | Alpha-hydroxy acid dehydrogenase, FMN-dependent |
| 1 | 380 | ProSiteProfiles | PS51349 | FMN-dependent alpha-hydroxy acid dehydrogenase domain profile. |
| 1 | 380 | InterPro | IPR037396 | FMN hydroxy acid dehydrogenase domain |
| 1 | 375 | NCBIfam | NF033901 | FMN-dependent L-lactate dehydrogenase LldD |
| 1 | 375 | InterPro | IPR020920 | L-lactate dehydrogenase, bacterial |
| 6 | 374 | PANTHER | PTHR10578 | S -2-HYDROXY-ACID OXIDASE-RELATED |
| 7 | 370 | SUPERFAMILY | SSF51395 | FMN-linked oxidoreductases |
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 #1
0.935
Likely same site as P2Rank 1
0.4 Å
32 shared residues
91% of smaller site
Unusual size
Show in viewer
Surrounding area
Site 2
FPocket #23
0.307
Likely same site as P2Rank 2
5.0 Å
9 shared residues
82% 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
0.969
Likely same site as FPocket 1
0.4 Å
32 shared residues
91% of smaller site
Show in viewer
Surrounding area
Site 2
P2Rank #2
0.577
Likely same site as FPocket 23
5.0 Å
9 shared residues
82% of smaller site
Show in viewer
Surrounding area
Site 3
P2Rank #3
0.083
Surrounding area
Site 4
P2Rank #4
0.066
Surrounding area
Site 5
P2Rank #5
0.014
Surrounding area
Residue sets
UniProt: Active site:275-275
Proton acceptor
UniProt: Binding site:106-106
UniProt: Binding site:127-127
UniProt: Binding site:129-129
UniProt: Binding site:155-155
UniProt: Binding site:164-164
UniProt: Binding site:24-24
UniProt: Binding site:251-251
UniProt: Binding site:273-273
UniProt: Binding site:275-275
UniProt: Binding site:278-278
UniProt: Binding site:306-310
UniProt: Binding site:329-330
UniProt: Binding site:77-79
Binding pockets · FPocket
Druggability: high ≥ 0.7 · medium 0.4–0.69 · low < 0.4
Site 1
FPocket #1
0.852
Likely same site as P2Rank 1
2.6 Å
24 shared residues
86% of smaller site
Show in viewer
Surrounding area
Site 2
FPocket #3
0.226
Surrounding area
Binding pockets · P2Rank
Probability: high ≥ 0.5 · medium 0.2–0.49 · low < 0.2
Site 1
P2Rank #1
0.968
Likely same site as FPocket 1
2.6 Å
24 shared residues
86% of smaller site
Show in viewer
Surrounding area
Site 2
P2Rank #2
0.429
Surrounding area
Site 3
P2Rank #3
0.101
Surrounding area
Site 4
P2Rank #4
0.075
Surrounding area
Site 5
P2Rank #5
0.016
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_A0A0H3GUV4
|
AlphaFold DB | — | — | full sequence | — | Viewing |
|
ColabFold
KP13_04637
|
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.
191 records
Chemistry signal
Structural and bioactivity evidence are both available for this target.
Direct evidence
0
same-protein records
Transferred evidence
141
records from similar proteins
Structural ligands
41
0 loaded crystals
Measured bioactivity
100
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 |
|---|---|---|---|---|---|---|
| 173 RCSB PDB | O52792 | 150.1 Da LogP 0.95 TPSA 54.4 | ✓ Ro5 | ✓ Clean |
c1ccc(cc1)C(=O)C(=O)O
|
|
| 2OP RCSB PDB | O52792 | 90.1 Da LogP -0.55 TPSA 57.5 | ✓ Ro5 | ✓ Clean |
C[C@@H](C(=O)O)O
|
|
| 3IL RCSB PDB | P20932 | 205.2 Da LogP 1.16 TPSA 73.3 | ✓ Ro5 | ✓ Clean |
c1ccc2c(c1)c(c[nH]2)C[C@@H](C(=O)O)O
|
|
| 9NL RCSB PDB | O52792 | 202.2 Da LogP 1.22 TPSA 57.5 | ✓ Ro5 | ✓ Clean |
c1ccc(cc1)C([C@@H](C(=O)O)O)(F)F
|
|
| 9NO RCSB PDB | O52792 | 218.2 Da LogP 0.54 TPSA 77.8 | ✓ Ro5 | ✓ Clean |
c1ccc(cc1)C(C(C(=O)O)(O)O)(F)F
|
|
| 9O0 RCSB PDB | O52792 | 144.0 Da LogP -0.01 TPSA 57.5 | ✓ Ro5 | ✓ Clean |
[C@@H](C(=O)O)(C(F)(F)F)O
|
|
| 9O3 RCSB PDB | O52792 | 160.0 Da LogP -0.69 TPSA 77.8 | ✓ Ro5 | ✓ Clean |
C(=O)(C(C(F)(F)F)(O)O)O
|
|
| 9O6 RCSB PDB | O52792 | 184.2 Da LogP 1.14 TPSA 57.5 | ✓ Ro5 | ✓ Clean |
c1ccc(cc1)[C@@H]([C@@H](C(=O)O)O)F
|
|
| 9O9 RCSB PDB | O52792 | 455.4 Da LogP -1.00 TPSA 195.2 | 1 viol. | ✓ Clean |
Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=C2)C[C@@H]([C@…
|
|
| 9OC RCSB PDB | O52792 | 576.5 Da LogP 0.23 TPSA 216.7 | 2 viol. | ✓ Clean |
Cc1cc2c(cc1C)N(C3=C(N2C[C@@H]([C@@H]([C@@H](COP…
|
|
| 9OR RCSB PDB | O52792 | 544.4 Da LogP -1.54 TPSA 254.0 | 2 viol. | ✓ Clean |
Cc1cc2c(cc1C)N(C3=C(N2C[C@@H]([C@@H]([C@@H](COP…
|
|
| 9OU RCSB PDB | O52792 | 562.5 Da LogP 0.30 TPSA 216.7 | 2 viol. | ✓ Clean |
Cc1cc2c(cc1C)N(C3=C(N2C[C@@H]([C@@H]([C@@H](COP…
|
|
| 9P3 RCSB PDB | O52792 | 515.4 Da LogP -1.54 TPSA 218.8 | 2 viol. | ✓ Clean |
Cc1cc2c(cc1C)[N@@+]3([C@]4(O3)C(=O)NC(=O)N=C4N2…
|
|
| 9P9 RCSB PDB | O52792 | 606.5 Da LogP -1.84 TPSA 274.2 | 3 viol. | ✓ Clean |
Cc1cc2c(cc1C)N(C3=C(N2C[C@@H]([C@@H]([C@@H](COP…
|
|
| 9PX RCSB PDB | O52792 | 548.4 Da LogP -1.21 TPSA 246.0 | 3 viol. | ✓ Clean |
Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)[C@@]3(N2)OOC(=O)…
|
|
| 9Q0 RCSB PDB | O52792 | 607.5 Da LogP -3.07 TPSA 264.2 | 2 viol. | ✓ Clean |
Cc1cc2c(cc1C)[n+](c3c([n+]2C[C@@H]([C@@H]([C@@H…
|
|
| 9Q6 RCSB PDB | O52792 | 474.4 Da LogP -1.94 TPSA 221.5 | 1 viol. | ✓ Clean |
Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)[C@@]3(N2)O)C[C@@…
|
|
| 9QF RCSB PDB | O52792 | 490.4 Da LogP -1.44 TPSA 230.7 | 2 viol. | ✓ Clean |
Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)[C@@]3(N2)OO)C[C@…
|
|
| 9RW RCSB PDB | O52792 | 150.2 Da LogP 1.87 TPSA 37.3 | ✓ Ro5 | ✓ Clean |
C[C@@H](c1ccccc1)C(=O)O
|
|
| B8C RCSB PDB | O52792 | 604.4 Da LogP -1.97 TPSA 305.3 | 3 viol. | ✓ Clean |
Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)[C@@]3(N2)O/C(=C(…
|
|
| BEZ RCSB PDB | O52792 | 122.1 Da LogP 1.38 TPSA 37.3 | ✓ Ro5 | ✓ Clean |
c1ccc(cc1)C(=O)O
|
|
| C7C RCSB PDB | Q9UJM8 | 271.7 Da LogP 1.71 TPSA 65.9 | ✓ Ro5 | ✓ Clean |
c1cc(ccc1Sc2c(nns2)C(=O)[O-])Cl
|
|
| F7C RCSB PDB | O52792 | 148.1 Da LogP -1.91 TPSA 111.9 | ✓ Ro5 | ✓ Clean |
[C@H](C(=O)C(=O)O)(C(=O)O)O
|
|
| F7F RCSB PDB | O52792 | 472.3 Da LogP -1.59 TPSA 204.8 | 1 viol. | ✓ Clean |
Cc1cc2c(cc1C)N3[C@@]4(O3)C(=O)NC(=O)N=C4N2C[C@H…
|
|
| FNR RCSB PDB | Q9UJM8 | 458.4 Da LogP -0.93 TPSA 208.4 | 1 viol. | ✓ Clean |
Cc1cc2c(cc1C)N(C3=C(N2)C(=O)NC(=O)N3)C[C@@H]([C…
|
|
| GLV RCSB PDB | Q9UJM8 | 74.0 Da LogP -0.73 TPSA 54.4 | ✓ Ro5 | ✓ Clean |
C(=O)C(=O)O
|
|
| GOA RCSB PDB | Q9UJM8 | 76.1 Da LogP -0.94 TPSA 57.5 | ✓ Ro5 | ✓ Clean |
C(C(=O)O)O
|
|
| HBX RCSB PDB | O52792 | 106.1 Da LogP 1.50 TPSA 17.1 | ✓ Ro5 | ✓ Clean |
c1ccc(cc1)C=O
|
|
| HFA RCSB PDB | O52792 | 166.2 Da LogP 0.67 TPSA 57.5 | ✓ Ro5 | ✓ Clean |
c1ccc(cc1)C[C@@H](C(=O)O)O
|
|
| HHH RCSB PDB | O52792 | 168.1 Da LogP 0.51 TPSA 77.8 | ✓ Ro5 | ✓ Clean |
c1cc(ccc1[C@@H](C(=O)O)O)O
|
|
| HOC RCSB PDB | P20932 | 160.2 Da LogP 1.40 TPSA 57.5 | ✓ Ro5 | ✓ Clean |
CCCCCC[C@@H](C(=O)O)O
|
|
| LMT RCSB PDB | P20932 | 510.6 Da LogP -0.45 TPSA 178.5 | 3 viol. | ✓ Clean |
CCCCCCCCCCCCO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1…
|
|
| PAC RCSB PDB | O52792 | 136.1 Da LogP 1.31 TPSA 37.3 | ✓ Ro5 | ✓ Clean |
c1ccc(cc1)CC(=O)O
|
|
| PPY RCSB PDB | O52792 | 164.2 Da LogP 0.88 TPSA 54.4 | ✓ Ro5 | ✓ Clean |
c1ccc(cc1)CC(=O)C(=O)O
|
|
| PYR RCSB PDB | O52792 | 88.1 Da LogP -0.34 TPSA 54.4 | ✓ Ro5 | ✓ Clean |
CC(=O)C(=O)O
|
|
| RMN RCSB PDB | O52792 | 152.1 Da LogP 0.80 TPSA 57.5 | ✓ Ro5 | ✓ Clean |
c1ccc(cc1)[C@H](C(=O)O)O
|
|
| SL7 RCSB PDB | Q9UJM8 | 394.4 Da LogP 2.69 TPSA 140.4 | ✓ Ro5 | Alert |
CN(C)c1nc(on1)c2cccc(c2O)CNc3ccc4c(c3)c([nH]n4)…
|
|
| SLG RCSB PDB | Q9UJM8 | 471.3 Da LogP 6.25 TPSA 73.4 | 1 viol. | ✓ Clean |
CN(Cc1ccc(cc1c2ccc(c(c2)Cl)C(=O)O)F)C(=O)c3cc4c…
|
|
| SLJ RCSB PDB | Q9UJM8 | 340.4 Da LogP 3.08 TPSA 91.3 | ✓ Ro5 | ✓ Clean |
CCCOc1c(cccn1)CN(C)c2ccc3c(c2)c([nH]n3)C(=O)O
|
|
| SMN RCSB PDB | O52792 | 152.1 Da LogP 0.80 TPSA 57.5 | ✓ Ro5 | ✓ Clean |
c1ccc(cc1)[C@@H](C(=O)O)O
|
|
| YOJ RCSB PDB | Q9UJM8 | 733.7 Da LogP 5.44 TPSA 216.3 | 3 viol. | ✓ Clean |
c1cc(ccc1c2cc(ccc2F)c3c(c(n(n3)c4nc(cs4)C(=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 |
|---|---|---|---|---|---|---|
| CHEMBL6034149 ChEMBL | Q9UJM8 | 9.52 ~0.3 nM | 339.7 Da LogP 3.35 TPSA 88.1 | ✓ Ro5 | ✓ Clean |
O=C(O)c1nn[nH]c1Oc1ccc(C#Cc2cccc(Cl)c2)cc1
|
| CHEMBL6006896 ChEMBL | Q9UJM8 | 9.40 ~0.4 nM | 339.7 Da LogP 3.35 TPSA 88.1 | ✓ Ro5 | ✓ Clean |
O=C(O)c1nn[nH]c1Oc1ccc(C#Cc2ccc(Cl)cc2)cc1
|
| CHEMBL4855986 ChEMBL | Q9UJM8 | 9.05 ~0.9 nM | 733.7 Da LogP 5.44 TPSA 216.3 | 3 viol. | ✓ Clean |
NS(=O)(=O)c1ccc(Cc2c(-c3ccc(F)c(-c4cccc(Oc5[nH]…
|
| CHEMBL5760531 ChEMBL | Q9UJM8 | 9.00 ~1.0 nM | 323.3 Da LogP 2.83 TPSA 88.1 | ✓ Ro5 | ✓ Clean |
O=C(O)c1nn[nH]c1Oc1cccc(C#Cc2ccc(F)cc2)c1
|
| CHEMBL5777465 ChEMBL | Q9UJM8 | 9.00 ~1.0 nM | 323.3 Da LogP 2.83 TPSA 88.1 | ✓ Ro5 | ✓ Clean |
O=C(O)c1nn[nH]c1Oc1ccc(C#Cc2cccc(F)c2)cc1
|
| CHEMBL5782154 ChEMBL | Q9UJM8 | 9.00 ~1.0 nM | 345.3 Da LogP 2.57 TPSA 116.8 | ✓ Ro5 | ✓ Clean |
O=C(O)c1nn[nH]c1Oc1cccc(C#Cc2cccc3[nH]ncc23)c1
|
| CHEMBL5801102 ChEMBL | Q9UJM8 | 9.00 ~1.0 nM | 348.3 Da LogP 2.71 TPSA 111.9 | ✓ Ro5 | ✓ Clean |
N#Cc1ccc(C#Cc2ccc(Oc3[nH]nnc3C(=O)O)cc2F)cc1
|
| CHEMBL5838689 ChEMBL | Q9UJM8 | 9.00 ~1.0 nM | 309.3 Da LogP 1.43 TPSA 105.9 | ✓ Ro5 | ✓ Clean |
Cn1cc(C#Cc2cccc(Oc3[nH]nnc3C(=O)O)c2)cn1
|
| CHEMBL5839087 ChEMBL | Q9UJM8 | 9.00 ~1.0 nM | 323.3 Da LogP 2.83 TPSA 88.1 | ✓ Ro5 | ✓ Clean |
O=C(O)c1nn[nH]c1Oc1ccc(C#Cc2ccccc2)c(F)c1
|
| CHEMBL5846042 ChEMBL | Q9UJM8 | 9.00 ~1.0 nM | 320.3 Da LogP 2.40 TPSA 101.0 | ✓ Ro5 | ✓ Clean |
Cc1cc(C#Cc2cccc(Oc3[nH]nnc3C(=O)O)c2)ccn1
|
| CHEMBL5850203 ChEMBL | Q9UJM8 | 9.00 ~1.0 nM | 339.7 Da LogP 3.35 TPSA 88.1 | ✓ Ro5 | ✓ Clean |
O=C(O)c1nn[nH]c1Oc1cccc(C#Cc2cccc(Cl)c2)c1
|
| CHEMBL5854222 ChEMBL | Q9UJM8 | 9.00 ~1.0 nM | 320.3 Da LogP 2.40 TPSA 101.0 | ✓ Ro5 | ✓ Clean |
Cc1ccc(C#Cc2cccc(Oc3[nH]nnc3C(=O)O)c2)cn1
|
| CHEMBL5864315 ChEMBL | Q9UJM8 | 9.00 ~1.0 nM | 345.3 Da LogP 2.57 TPSA 116.8 | ✓ Ro5 | ✓ Clean |
O=C(O)c1nn[nH]c1Oc1cccc(C#Cc2ccc3[nH]ncc3c2)c1
|
| CHEMBL5952776 ChEMBL | Q9UJM8 | 9.00 ~1.0 nM | 323.3 Da LogP 2.83 TPSA 88.1 | ✓ Ro5 | ✓ Clean |
O=C(O)c1nn[nH]c1Oc1ccc(F)c(C#Cc2ccccc2)c1
|
| CHEMBL5954178 ChEMBL | Q9UJM8 | 9.00 ~1.0 nM | 336.3 Da LogP 1.39 TPSA 110.1 | ✓ Ro5 | ✓ Clean |
Cn1ccc(C#Cc2cccc(Oc3[nH]nnc3C(=O)O)c2)cc1=O
|
| CHEMBL5959206 ChEMBL | Q9UJM8 | 9.00 ~1.0 nM | 345.3 Da LogP 2.57 TPSA 116.8 | ✓ Ro5 | ✓ Clean |
O=C(O)c1nn[nH]c1Oc1ccc(C#Cc2ccc3[nH]ncc3c2)cc1
|
| CHEMBL5968915 ChEMBL | Q9UJM8 | 9.00 ~1.0 nM | 348.3 Da LogP 2.71 TPSA 111.9 | ✓ Ro5 | ✓ Clean |
N#Cc1cccc(C#Cc2ccc(Oc3[nH]nnc3C(=O)O)cc2F)c1
|
| CHEMBL5973858 ChEMBL | Q9UJM8 | 9.00 ~1.0 nM | 345.3 Da LogP 2.57 TPSA 116.8 | ✓ Ro5 | ✓ Clean |
O=C(O)c1nn[nH]c1Oc1cccc(C#Cc2ccc3cn[nH]c3c2)c1
|
| CHEMBL5985259 ChEMBL | Q9UJM8 | 9.00 ~1.0 nM | 348.3 Da LogP 2.71 TPSA 111.9 | ✓ Ro5 | ✓ Clean |
N#Cc1ccc(C#Cc2cc(Oc3[nH]nnc3C(=O)O)ccc2F)cc1
|
| CHEMBL5994255 ChEMBL | Q9UJM8 | 9.00 ~1.0 nM | 319.3 Da LogP 3.00 TPSA 88.1 | ✓ Ro5 | ✓ Clean |
Cc1ccc(Oc2[nH]nnc2C(=O)O)cc1C#Cc1ccccc1
|
| CHEMBL6006430 ChEMBL | Q9UJM8 | 9.00 ~1.0 nM | 323.3 Da LogP 2.83 TPSA 88.1 | ✓ Ro5 | ✓ Clean |
O=C(O)c1nn[nH]c1Oc1ccc(C#Cc2ccc(F)cc2)cc1
|
| CHEMBL4861379 ChEMBL | Q9UJM8 | 8.96 ~1.1 nM | 749.8 Da LogP 5.80 TPSA 207.0 | 3 viol. | ✓ Clean |
NS(=O)(=O)c1ccc(Cc2c(-c3ccc(F)c(-c4ccc(Sc5nn[nH…
|
| CHEMBL5753348 ChEMBL | Q9UJM8 | 8.70 ~2.0 nM | 401.4 Da LogP 2.24 TPSA 122.2 | ✓ Ro5 | ✓ Clean |
CS(=O)(=O)c1cccc(C#Cc2cc(Oc3[nH]nnc3C(=O)O)ccc2…
|
| CHEMBL5755685 ChEMBL | Q9UJM8 | 8.70 ~2.0 nM | 339.7 Da LogP 3.35 TPSA 88.1 | ✓ Ro5 | ✓ Clean |
O=C(O)c1nn[nH]c1Oc1cccc(C#Cc2ccc(Cl)cc2)c1
|
| CHEMBL5756785 ChEMBL | Q9UJM8 | 8.70 ~2.0 nM | 312.3 Da LogP 2.15 TPSA 101.0 | ✓ Ro5 | ✓ Clean |
O=C(O)c1nn[nH]c1Oc1cccc(C#Cc2nccs2)c1
|
| CHEMBL5757823 ChEMBL | Q9UJM8 | 8.70 ~2.0 nM | 345.3 Da LogP 2.57 TPSA 116.8 | ✓ Ro5 | ✓ Clean |
O=C(O)c1nn[nH]c1Oc1ccc(C#Cc2ccc3cn[nH]c3c2)cc1
|
| CHEMBL5806146 ChEMBL | Q9UJM8 | 8.70 ~2.0 nM | 359.3 Da LogP 2.58 TPSA 105.9 | ✓ Ro5 | ✓ Clean |
Cn1ncc2cccc(C#Cc3ccc(Oc4[nH]nnc4C(=O)O)cc3)c21
|
| CHEMBL5814643 ChEMBL | Q9UJM8 | 8.70 ~2.0 nM | 359.3 Da LogP 2.58 TPSA 105.9 | ✓ Ro5 | ✓ Clean |
Cn1ncc2ccc(C#Cc3cccc(Oc4[nH]nnc4C(=O)O)c3)cc21
|
| CHEMBL5823871 ChEMBL | Q9UJM8 | 8.70 ~2.0 nM | 323.3 Da LogP 2.83 TPSA 88.1 | ✓ Ro5 | ✓ Clean |
O=C(O)c1nn[nH]c1Oc1cc(F)cc(C#Cc2ccccc2)c1
|
| CHEMBL5835259 ChEMBL | Q9UJM8 | 8.70 ~2.0 nM | 359.3 Da LogP 2.58 TPSA 105.9 | ✓ Ro5 | ✓ Clean |
Cn1ncc2cc(C#Cc3cccc(Oc4[nH]nnc4C(=O)O)c3)ccc21
|
| CHEMBL5839502 ChEMBL | Q9UJM8 | 8.70 ~2.0 nM | 323.3 Da LogP 2.83 TPSA 88.1 | ✓ Ro5 | ✓ Clean |
O=C(O)c1nn[nH]c1Oc1cccc(C#Cc2cccc(F)c2)c1
|
| CHEMBL5844750 ChEMBL | Q9UJM8 | 8.70 ~2.0 nM | 359.3 Da LogP 2.58 TPSA 105.9 | ✓ Ro5 | ✓ Clean |
Cn1ncc2cc(C#Cc3ccc(Oc4[nH]nnc4C(=O)O)cc3)ccc21
|
| CHEMBL5854368 ChEMBL | Q9UJM8 | 8.70 ~2.0 nM | 359.3 Da LogP 2.58 TPSA 105.9 | ✓ Ro5 | ✓ Clean |
Cn1ncc2ccc(C#Cc3ccc(Oc4[nH]nnc4C(=O)O)cc3)cc21
|
| CHEMBL5920613 ChEMBL | Q9UJM8 | 8.70 ~2.0 nM | 359.3 Da LogP 2.58 TPSA 105.9 | ✓ Ro5 | ✓ Clean |
Cn1ncc2cccc(C#Cc3cccc(Oc4[nH]nnc4C(=O)O)c3)c21
|
| CHEMBL5941699 ChEMBL | Q9UJM8 | 8.70 ~2.0 nM | 359.3 Da LogP 2.58 TPSA 105.9 | ✓ Ro5 | ✓ Clean |
Cn1ncc2c(C#Cc3cccc(Oc4[nH]nnc4C(=O)O)c3)cccc21
|
| CHEMBL5947976 ChEMBL | Q9UJM8 | 8.70 ~2.0 nM | 373.3 Da LogP 3.71 TPSA 88.1 | ✓ Ro5 | ✓ Clean |
O=C(O)c1nn[nH]c1Oc1ccc(C(F)(F)F)c(C#Cc2ccccc2)c1
|
| CHEMBL5962104 ChEMBL | Q9UJM8 | 8.70 ~2.0 nM | 348.3 Da LogP 2.71 TPSA 111.9 | ✓ Ro5 | ✓ Clean |
N#Cc1cccc(C#Cc2cc(Oc3[nH]nnc3C(=O)O)ccc2F)c1
|
| CHEMBL5978848 ChEMBL | Q9UJM8 | 8.70 ~2.0 nM | 281.3 Da LogP 2.99 TPSA 69.3 | ✓ Ro5 | ✓ Clean |
c1cc(Oc2cnn[nH]2)cc(-c2ccc3c(c2)OCO3)c1
|
| CHEMBL5984508 ChEMBL | Q9UJM8 | 8.70 ~2.0 nM | 345.3 Da LogP 2.57 TPSA 116.8 | ✓ Ro5 | ✓ Clean |
O=C(O)c1nn[nH]c1Oc1ccc(C#Cc2cccc3[nH]ncc23)cc1
|
| CHEMBL6001061 ChEMBL | Q9UJM8 | 8.70 ~2.0 nM | 348.3 Da LogP 2.71 TPSA 111.9 | ✓ Ro5 | ✓ Clean |
N#Cc1cccc(C#Cc2cc(F)cc(Oc3[nH]nnc3C(=O)O)c2)c1
|
| CHEMBL6002960 ChEMBL | Q9UJM8 | 8.70 ~2.0 nM | 401.4 Da LogP 2.24 TPSA 122.2 | ✓ Ro5 | ✓ Clean |
CS(=O)(=O)c1cccc(C#Cc2ccc(Oc3[nH]nnc3C(=O)O)cc2…
|
| CHEMBL6033494 ChEMBL | Q9UJM8 | 8.70 ~2.0 nM | 401.4 Da LogP 2.24 TPSA 122.2 | ✓ Ro5 | ✓ Clean |
CS(=O)(=O)c1ccc(C#Cc2ccc(Oc3[nH]nnc3C(=O)O)cc2F…
|
| CHEMBL6037542 ChEMBL | Q9UJM8 | 8.70 ~2.0 nM | 401.4 Da LogP 2.24 TPSA 122.2 | ✓ Ro5 | ✓ Clean |
CS(=O)(=O)c1ccc(C#Cc2cc(Oc3[nH]nnc3C(=O)O)ccc2F…
|
| CHEMBL6046125 ChEMBL | Q9UJM8 | 8.70 ~2.0 nM | 336.3 Da LogP 1.39 TPSA 110.1 | ✓ Ro5 | ✓ Clean |
Cn1ccc(C#Cc2ccc(Oc3[nH]nnc3C(=O)O)cc2)cc1=O
|
| CHEMBL6051541 ChEMBL | Q9UJM8 | 8.70 ~2.0 nM | 335.3 Da LogP 2.70 TPSA 97.3 | ✓ Ro5 | ✓ Clean |
COc1cccc(C#Cc2ccc(Oc3[nH]nnc3C(=O)O)cc2)c1
|
| CHEMBL6055355 ChEMBL | Q9UJM8 | 8.70 ~2.0 nM | 336.3 Da LogP 1.39 TPSA 110.1 | ✓ Ro5 | ✓ Clean |
Cn1cc(C#Cc2ccc(Oc3[nH]nnc3C(=O)O)cc2)ccc1=O
|
| CHEMBL5743261 ChEMBL | Q9UJM8 | 8.52 ~3.0 nM | 306.3 Da LogP 2.09 TPSA 101.0 | ✓ Ro5 | ✓ Clean |
O=C(O)c1nn[nH]c1Oc1cccc(C#Cc2ccncc2)c1
|
| CHEMBL5750950 ChEMBL | Q9UJM8 | 8.52 ~3.0 nM | 359.3 Da LogP 2.58 TPSA 105.9 | ✓ Ro5 | ✓ Clean |
Cn1ncc2c(C#Cc3ccc(Oc4[nH]nnc4C(=O)O)cc3)cccc21
|
| CHEMBL5751458 ChEMBL | Q9UJM8 | 8.52 ~3.0 nM | 367.3 Da LogP 2.53 TPSA 125.4 | ✓ Ro5 | ✓ Clean |
O=C(O)c1ccc(C#Cc2cc(F)cc(Oc3[nH]nnc3C(=O)O)c2)c…
|
| CHEMBL5774638 ChEMBL | Q9UJM8 | 8.52 ~3.0 nM | 306.3 Da LogP 2.09 TPSA 101.0 | ✓ Ro5 | ✓ Clean |
O=C(O)c1nn[nH]c1Oc1cccc(C#Cc2cccnc2)c1
|
| CHEMBL5816289 ChEMBL | Q9UJM8 | 8.52 ~3.0 nM | 306.3 Da LogP 2.09 TPSA 101.0 | ✓ Ro5 | ✓ Clean |
O=C(O)c1nn[nH]c1Oc1ccc(C#Cc2cccnc2)cc1
|
| CHEMBL5843855 ChEMBL | Q9UJM8 | 8.52 ~3.0 nM | 306.3 Da LogP 2.09 TPSA 101.0 | ✓ Ro5 | ✓ Clean |
O=C(O)c1nn[nH]c1Oc1cccc(C#Cc2ccccn2)c1
|
| CHEMBL5851208 ChEMBL | Q9UJM8 | 8.52 ~3.0 nM | 336.3 Da LogP 2.10 TPSA 110.2 | ✓ Ro5 | ✓ Clean |
COc1cc(C#Cc2ccc(Oc3[nH]nnc3C(=O)O)cc2)ccn1
|
| CHEMBL5875394 ChEMBL | Q9UJM8 | 8.52 ~3.0 nM | 307.3 Da LogP 1.48 TPSA 113.9 | ✓ Ro5 | ✓ Clean |
O=C(O)c1nn[nH]c1Oc1cccc(C#Cc2cccnn2)c1
|
| CHEMBL5884395 ChEMBL | Q9UJM8 | 8.52 ~3.0 nM | 320.3 Da LogP 2.40 TPSA 101.0 | ✓ Ro5 | ✓ Clean |
Cc1cc(C#Cc2ccc(Oc3[nH]nnc3C(=O)O)cc2)ccn1
|
| CHEMBL5944532 ChEMBL | Q9UJM8 | 8.52 ~3.0 nM | 325.4 Da LogP 3.62 TPSA 88.1 | ✓ Ro5 | ✓ Clean |
O=C(O)c1nn[nH]c1Oc1cccc(C#CCC2CCCCC2)c1
|
| CHEMBL5953250 ChEMBL | Q9UJM8 | 8.52 ~3.0 nM | 336.3 Da LogP 2.10 TPSA 110.2 | ✓ Ro5 | ✓ Clean |
COc1cc(C#Cc2cccc(Oc3[nH]nnc3C(=O)O)c2)ccn1
|
| CHEMBL5975526 ChEMBL | Q9UJM8 | 8.52 ~3.0 nM | 320.3 Da LogP 2.40 TPSA 101.0 | ✓ Ro5 | ✓ Clean |
Cc1ccc(C#Cc2ccc(Oc3[nH]nnc3C(=O)O)cc2)cn1
|
| CHEMBL5978124 ChEMBL | Q9UJM8 | 8.52 ~3.0 nM | 306.2 Da LogP 4.57 TPSA 50.8 | ✓ Ro5 | ✓ Clean |
Clc1cc(Cl)cc(-c2cccc(Oc3cnn[nH]3)c2)c1
|
| CHEMBL5979221 ChEMBL | Q9UJM8 | 8.52 ~3.0 nM | 337.3 Da LogP 3.03 TPSA 88.1 | ✓ Ro5 | ✓ Clean |
O=C(O)c1nn[nH]c1Oc1ccc(C#CCc2ccc(F)cc2)cc1
|
| CHEMBL5996587 ChEMBL | Q9UJM8 | 8.52 ~3.0 nM | 383.4 Da LogP 2.10 TPSA 122.2 | ✓ Ro5 | ✓ Clean |
CS(=O)(=O)c1ccc(C#Cc2ccc(Oc3[nH]nnc3C(=O)O)cc2)…
|
| CHEMBL6014903 ChEMBL | Q9UJM8 | 8.52 ~3.0 nM | 401.4 Da LogP 2.24 TPSA 122.2 | ✓ Ro5 | ✓ Clean |
CS(=O)(=O)c1cccc(C#Cc2cc(F)cc(Oc3[nH]nnc3C(=O)O…
|
| CHEMBL6036181 ChEMBL | Q9UJM8 | 8.52 ~3.0 nM | 383.4 Da LogP 2.10 TPSA 122.2 | ✓ Ro5 | ✓ Clean |
CS(=O)(=O)c1cccc(C#Cc2ccc(Oc3[nH]nnc3C(=O)O)cc2…
|
| CHEMBL6051146 ChEMBL | Q9UJM8 | 8.52 ~3.0 nM | 336.3 Da LogP 2.10 TPSA 110.2 | ✓ Ro5 | ✓ Clean |
COc1ccc(C#Cc2ccc(Oc3[nH]nnc3C(=O)O)cc2)cn1
|
| CHEMBL6052877 ChEMBL | Q9UJM8 | 8.52 ~3.0 nM | 348.3 Da LogP 2.71 TPSA 111.9 | ✓ Ro5 | ✓ Clean |
N#Cc1ccc(C#Cc2cc(F)cc(Oc3[nH]nnc3C(=O)O)c2)cc1
|
| CHEMBL6053570 ChEMBL | Q9UJM8 | 8.52 ~3.0 nM | 320.3 Da LogP 2.40 TPSA 101.0 | ✓ Ro5 | ✓ Clean |
Cc1cccc(C#Cc2cccc(Oc3[nH]nnc3C(=O)O)c2)n1
|
| CHEMBL4847068 ChEMBL | Q9UJM8 | 8.44 ~3.6 nM | 717.7 Da LogP 5.31 TPSA 207.0 | 2 viol. | ✓ Clean |
NS(=O)(=O)c1ccc(Cc2c(-c3ccc(F)c(-c4ccc(-c5nn[nH…
|
| CHEMBL5788143 ChEMBL | Q9UJM8 | 8.40 ~4.0 nM | 335.3 Da LogP 2.70 TPSA 97.3 | ✓ Ro5 | ✓ Clean |
COc1ccc(C#Cc2ccc(Oc3[nH]nnc3C(=O)O)cc2)cc1
|
| CHEMBL5810319 ChEMBL | Q9UJM8 | 8.40 ~4.0 nM | 185.2 Da LogP 1.58 TPSA 50.8 | ✓ Ro5 | ✓ Clean |
C#Cc1ccc(Oc2cnn[nH]2)cc1
|
| CHEMBL5820011 ChEMBL | Q9UJM8 | 8.40 ~4.0 nM | 307.3 Da LogP 1.48 TPSA 113.9 | ✓ Ro5 | ✓ Clean |
O=C(O)c1nn[nH]c1Oc1cccc(C#Cc2cnccn2)c1
|
| CHEMBL5828943 ChEMBL | Q9UJM8 | 8.40 ~4.0 nM | 306.3 Da LogP 2.09 TPSA 101.0 | ✓ Ro5 | ✓ Clean |
O=C(O)c1nn[nH]c1Oc1ccc(C#Cc2ccncc2)cc1
|
| CHEMBL5831679 ChEMBL | Q9UJM8 | 8.40 ~4.0 nM | 335.3 Da LogP 2.70 TPSA 97.3 | ✓ Ro5 | ✓ Clean |
COc1cccc(C#Cc2cccc(Oc3[nH]nnc3C(=O)O)c2)c1
|
| CHEMBL5859876 ChEMBL | Q9UJM8 | 8.40 ~4.0 nM | 309.3 Da LogP 1.43 TPSA 105.9 | ✓ Ro5 | ✓ Clean |
Cn1cc(C#Cc2ccc(Oc3[nH]nnc3C(=O)O)cc2)cn1
|
| CHEMBL5866917 ChEMBL | Q9UJM8 | 8.40 ~4.0 nM | 281.3 Da LogP 2.99 TPSA 69.3 | ✓ Ro5 | ✓ Clean |
c1cc(-c2ccc3c(c2)OCO3)ccc1Oc1cnn[nH]1
|
| CHEMBL5878824 ChEMBL | Q9UJM8 | 8.40 ~4.0 nM | 345.3 Da LogP 2.57 TPSA 116.8 | ✓ Ro5 | ✓ Clean |
O=C(O)c1nn[nH]c1Oc1cccc(C#Cc2cccc3cn[nH]c23)c1
|
| CHEMBL5888439 ChEMBL | Q9UJM8 | 8.40 ~4.0 nM | 311.3 Da LogP 3.23 TPSA 88.1 | ✓ Ro5 | ✓ Clean |
O=C(O)c1nn[nH]c1Oc1cccc(C#CCC2CCCC2)c1
|
| CHEMBL5906212 ChEMBL | Q9UJM8 | 8.40 ~4.0 nM | 323.3 Da LogP 2.83 TPSA 88.1 | ✓ Ro5 | ✓ Clean |
O=C(O)c1nn[nH]c1Oc1cc(C#Cc2ccccc2)ccc1F
|
| CHEMBL5954186 ChEMBL | Q9UJM8 | 8.40 ~4.0 nM | 307.3 Da LogP 1.48 TPSA 113.9 | ✓ Ro5 | ✓ Clean |
O=C(O)c1nn[nH]c1Oc1ccc(C#Cc2cccnn2)cc1
|
| CHEMBL5974421 ChEMBL | Q9UJM8 | 8.40 ~4.0 nM | 339.7 Da LogP 3.35 TPSA 88.1 | ✓ Ro5 | ✓ Clean |
O=C(O)c1nn[nH]c1Oc1ccc(Cl)c(C#Cc2ccccc2)c1
|
| CHEMBL5992553 ChEMBL | Q9UJM8 | 8.40 ~4.0 nM | 309.3 Da LogP 1.43 TPSA 105.9 | ✓ Ro5 | ✓ Clean |
Cn1nccc1C#Cc1cccc(Oc2[nH]nnc2C(=O)O)c1
|
| CHEMBL5744157 ChEMBL | Q9UJM8 | 8.30 ~5.0 nM | 309.3 Da LogP 1.43 TPSA 105.9 | ✓ Ro5 | ✓ Clean |
Cn1nccc1C#Cc1ccc(Oc2[nH]nnc2C(=O)O)cc1
|
| CHEMBL5801662 ChEMBL | Q9UJM8 | 8.30 ~5.0 nM | 339.2 Da LogP 4.30 TPSA 60.0 | ✓ Ro5 | ✓ Clean |
Fc1cc(-c2ccc(Oc3cnn[nH]3)cc2)ccc1OC(F)(F)F
|
| CHEMBL5805975 ChEMBL | Q9UJM8 | 8.30 ~5.0 nM | 323.3 Da LogP 2.83 TPSA 88.1 | ✓ Ro5 | ✓ Clean |
O=C(O)c1nn[nH]c1Oc1ccc(C#Cc2ccccc2)cc1F
|
| CHEMBL5822945 ChEMBL | Q9UJM8 | 8.30 ~5.0 nM | 336.3 Da LogP 2.10 TPSA 110.2 | ✓ Ro5 | ✓ Clean |
COc1ccc(C#Cc2cccc(Oc3[nH]nnc3C(=O)O)c2)cn1
|
| CHEMBL5838670 ChEMBL | Q9UJM8 | 8.30 ~5.0 nM | 320.3 Da LogP 2.40 TPSA 101.0 | ✓ Ro5 | ✓ Clean |
Cc1cccc(C#Cc2ccc(Oc3[nH]nnc3C(=O)O)cc2)n1
|
| CHEMBL5866960 ChEMBL | Q9UJM8 | 8.30 ~5.0 nM | 319.3 Da LogP 2.89 TPSA 88.1 | ✓ Ro5 | ✓ Clean |
O=C(O)c1nn[nH]c1Oc1cccc(C#CCc2ccccc2)c1
|
| CHEMBL5879599 ChEMBL | Q9UJM8 | 8.30 ~5.0 nM | 309.3 Da LogP 1.43 TPSA 105.9 | ✓ Ro5 | ✓ Clean |
Cn1ccnc1C#Cc1cccc(Oc2[nH]nnc2C(=O)O)c1
|
| CHEMBL5938881 ChEMBL | Q9UJM8 | 8.30 ~5.0 nM | 345.3 Da LogP 2.57 TPSA 116.8 | ✓ Ro5 | ✓ Clean |
O=C(O)c1nn[nH]c1Oc1ccc(C#Cc2cccc3cn[nH]c23)cc1
|
| CHEMBL5998510 ChEMBL | Q9UJM8 | 8.30 ~5.0 nM | 401.4 Da LogP 2.24 TPSA 122.2 | ✓ Ro5 | ✓ Clean |
CS(=O)(=O)c1ccc(C#Cc2cc(F)cc(Oc3[nH]nnc3C(=O)O)…
|
| CHEMBL6000579 ChEMBL | Q9UJM8 | 8.30 ~5.0 nM | 319.3 Da LogP 2.89 TPSA 88.1 | ✓ Ro5 | ✓ Clean |
O=C(O)c1nn[nH]c1Oc1ccc(C#CCc2ccccc2)cc1
|
| CHEMBL6013933 ChEMBL | Q9UJM8 | 8.30 ~5.0 nM | 337.3 Da LogP 3.03 TPSA 88.1 | ✓ Ro5 | ✓ Clean |
O=C(O)c1nn[nH]c1Oc1cccc(C#CCc2ccc(F)cc2)c1
|
| CHEMBL6060494 ChEMBL | Q9UJM8 | 8.30 ~5.0 nM | 316.2 Da LogP 4.03 TPSA 50.8 | ✓ Ro5 | ✓ Clean |
Brc1ccc(-c2ccc(Oc3cnn[nH]3)cc2)cc1
|
| CHEMBL5827792 ChEMBL | Q9UJM8 | 8.22 ~6.0 nM | 299.4 Da LogP 2.81 TPSA 78.9 | ✓ Ro5 | ✓ Clean |
O=C(O)c1nn[nH]c1Sc1ccc(C#CCC2CC2)cc1
|
| CHEMBL5889788 ChEMBL | Q9UJM8 | 8.22 ~6.0 nM | 307.3 Da LogP 1.48 TPSA 113.9 | ✓ Ro5 | ✓ Clean |
O=C(O)c1nn[nH]c1Oc1cccc(C#Cc2ncccn2)c1
|
| CHEMBL5891518 ChEMBL | Q9UJM8 | 8.22 ~6.0 nM | 295.3 Da LogP 1.42 TPSA 116.8 | ✓ Ro5 | ✓ Clean |
O=C(O)c1nn[nH]c1Oc1cccc(C#Cc2cn[nH]c2)c1
|
| CHEMBL5952692 ChEMBL | Q9UJM8 | 8.22 ~6.0 nM | 295.3 Da LogP 1.42 TPSA 116.8 | ✓ Ro5 | ✓ Clean |
O=C(O)c1nn[nH]c1Oc1ccc(C#Cc2cn[nH]c2)cc1
|
| CHEMBL5960547 ChEMBL | Q9UJM8 | 8.22 ~6.0 nM | 306.2 Da LogP 4.57 TPSA 50.8 | ✓ Ro5 | ✓ Clean |
Clc1ccc(-c2cccc(Oc3cnn[nH]3)c2)cc1Cl
|
| CHEMBL5987539 ChEMBL | Q9UJM8 | 8.22 ~6.0 nM | 383.4 Da LogP 2.10 TPSA 122.2 | ✓ Ro5 | ✓ Clean |
CS(=O)(=O)c1cccc(C#Cc2cccc(Oc3[nH]nnc3C(=O)O)c2…
|
| CHEMBL6021462 ChEMBL | Q9UJM8 | 8.22 ~6.0 nM | 299.4 Da LogP 2.81 TPSA 78.9 | ✓ Ro5 | ✓ Clean |
O=C(O)c1nn[nH]c1Sc1cccc(C#CCC2CC2)c1
|
| CHEMBL5756794 ChEMBL | Q9UJM8 | 8.15 ~7.1 nM | 307.3 Da LogP 1.48 TPSA 113.9 | ✓ Ro5 | ✓ Clean |
O=C(O)c1nn[nH]c1Oc1ccc(C#Cc2cnccn2)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 |
|---|---|---|---|---|---|
| ZINC100053689 ZINC | 1.000 | 482.6 Da LogP -1.23 TPSA 178.5 | 2 viol. | ✓ Clean |
CCCCCCCCCCO[C@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H]…
|
| ZINC100053691 ZINC | 1.000 | 496.6 Da LogP -0.84 TPSA 178.5 | 2 viol. | ✓ Clean |
CCCCCCCCCCCO[C@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H…
|
| ZINC14278032 ZINC | 1.000 | 272.4 Da LogP 4.52 TPSA 57.5 | ✓ Ro5 | ✓ Clean |
CCCCCCCCCCCCCC[C@@H](O)C(=O)O
|
| ZINC14278035 ZINC | 1.000 | 272.4 Da LogP 4.52 TPSA 57.5 | ✓ Ro5 | ✓ Clean |
CCCCCCCCCCCCCC[C@H](O)C(=O)O
|
| ZINC1501015302 ZINC | 1.000 | 482.6 Da LogP -1.23 TPSA 178.5 | 2 viol. | ✓ Clean |
CCCCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H…
|
| ZINC1538404 ZINC | 1.000 | 244.4 Da LogP 3.74 TPSA 57.5 | ✓ Ro5 | ✓ Clean |
CCCCCCCCCCCC[C@H](O)C(=O)O
|
| ZINC1671060 ZINC | 1.000 | 216.3 Da LogP 2.96 TPSA 57.5 | ✓ Ro5 | ✓ Clean |
CCCCCCCCCC[C@@H](O)C(=O)O
|
| ZINC2036092 ZINC | 1.000 | 244.4 Da LogP 3.74 TPSA 57.5 | ✓ Ro5 | ✓ Clean |
CCCCCCCCCCCC[C@@H](O)C(=O)O
|
| ZINC2039285652 ZINC | 1.000 | 454.5 Da LogP -2.01 TPSA 178.5 | 2 viol. | ✓ Clean |
CCCCCCCCO[C@H]1O[C@H](CO)[C@H](O[C@@H]2O[C@H](C…
|
| ZINC2039285653 ZINC | 1.000 | 454.5 Da LogP -2.01 TPSA 178.5 | 2 viol. | ✓ Clean |
CCCCCCCCO[C@H]1O[C@H](CO)[C@H](O[C@@H]2O[C@H](C…
|
| ZINC2039285654 ZINC | 1.000 | 454.5 Da LogP -2.01 TPSA 178.5 | 2 viol. | ✓ Clean |
CCCCCCCCO[C@H]1O[C@H](CO)[C@H](O[C@@H]2O[C@H](C…
|
| ZINC2039285655 ZINC | 1.000 | 454.5 Da LogP -2.01 TPSA 178.5 | 2 viol. | ✓ Clean |
CCCCCCCCO[C@H]1O[C@H](CO)[C@H](O[C@@H]2O[C@H](C…
|
| ZINC2043222 ZINC | 1.000 | 216.3 Da LogP 2.96 TPSA 57.5 | ✓ Ro5 | ✓ Clean |
CCCCCCCCCC[C@H](O)C(=O)O
|
| ZINC2053493146 ZINC | 1.000 | 482.6 Da LogP -1.23 TPSA 178.5 | 2 viol. | ✓ Clean |
CCCCCCCCCCO[C@H]1O[C@H](CO)[C@H](O[C@@H]2O[C@H]…
|
| ZINC2053493147 ZINC | 1.000 | 482.6 Da LogP -1.23 TPSA 178.5 | 2 viol. | ✓ Clean |
CCCCCCCCCCO[C@H]1O[C@H](CO)[C@H](O[C@@H]2O[C@H]…
|
| ZINC2053493148 ZINC | 1.000 | 482.6 Da LogP -1.23 TPSA 178.5 | 2 viol. | ✓ Clean |
CCCCCCCCCCO[C@H]1O[C@H](CO)[C@H](O[C@@H]2O[C@H]…
|
| ZINC2053493149 ZINC | 1.000 | 482.6 Da LogP -1.23 TPSA 178.5 | 2 viol. | ✓ Clean |
CCCCCCCCCCO[C@H]1O[C@H](CO)[C@H](O[C@@H]2O[C@H]…
|
| ZINC2386506 ZINC | 1.000 | 202.2 Da LogP 1.22 TPSA 57.5 | ✓ Ro5 | ✓ Clean |
O=C(O)[C@@H](O)C(F)(F)c1ccccc1
|
| ZINC238809244 ZINC | 1.000 | 510.6 Da LogP -0.45 TPSA 178.5 | 3 viol. | ✓ Clean |
CCCCCCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O[C@H]2O[C…
|
| ZINC238809245 ZINC | 1.000 | 510.6 Da LogP -0.45 TPSA 178.5 | 3 viol. | ✓ Clean |
CCCCCCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O[C@H]2O[C…
|
| ZINC252695223 ZINC | 1.000 | 482.6 Da LogP -1.23 TPSA 178.5 | 2 viol. | ✓ Clean |
CCCCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H…
|
| ZINC252695224 ZINC | 1.000 | 482.6 Da LogP -1.23 TPSA 178.5 | 2 viol. | ✓ Clean |
CCCCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H…
|
| ZINC252695225 ZINC | 1.000 | 482.6 Da LogP -1.23 TPSA 178.5 | 2 viol. | ✓ Clean |
CCCCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H…
|
| ZINC252695226 ZINC | 1.000 | 482.6 Da LogP -1.23 TPSA 178.5 | 2 viol. | ✓ Clean |
CCCCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H…
|
| ZINC2558057 ZINC | 1.000 | 202.3 Da LogP 2.57 TPSA 57.5 | ✓ Ro5 | ✓ Clean |
CCCCCCCCC[C@H](O)C(=O)O
|
| ZINC2558058 ZINC | 1.000 | 230.3 Da LogP 3.35 TPSA 57.5 | ✓ Ro5 | ✓ Clean |
CCCCCCCCCCC[C@H](O)C(=O)O
|
| ZINC33874414 ZINC | 1.000 | 344.2 Da LogP 3.04 TPSA 66.4 | ✓ Ro5 | ✓ Clean |
O=C1NC(=O)C(c2ccc(-c3ccc(Br)cc3)cc2)=C1O
|
| ZINC344894 ZINC | 1.000 | 232.2 Da LogP 2.16 TPSA 87.7 | ✓ Ro5 | ✓ Clean |
O=Cc1ccc(-c2ccc(O)c(C(=O)O)c2)o1
|
| ZINC4334626 ZINC | 1.000 | 202.2 Da LogP 1.22 TPSA 57.5 | ✓ Ro5 | ✓ Clean |
O=C(O)[C@H](O)C(F)(F)c1ccccc1
|
| ZINC58649715 ZINC | 1.000 | 496.6 Da LogP -0.84 TPSA 178.5 | 2 viol. | ✓ Clean |
CCCCCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@…
|
| ZINC59978443 ZINC | 1.000 | 454.5 Da LogP -2.01 TPSA 178.5 | 2 viol. | ✓ Clean |
CCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H](…
|
| ZINC62240558 ZINC | 1.000 | 230.3 Da LogP 3.35 TPSA 57.5 | ✓ Ro5 | ✓ Clean |
CCCCCCCCCCC[C@@H](O)C(=O)O
|
| ZINC62241059 ZINC | 1.000 | 258.4 Da LogP 4.13 TPSA 57.5 | ✓ Ro5 | ✓ Clean |
CCCCCCCCCCCCC[C@H](O)C(=O)O
|
| ZINC62241066 ZINC | 1.000 | 258.4 Da LogP 4.13 TPSA 57.5 | ✓ Ro5 | ✓ Clean |
CCCCCCCCCCCCC[C@@H](O)C(=O)O
|
| ZINC66157001 ZINC | 1.000 | 468.5 Da LogP -1.62 TPSA 178.5 | 2 viol. | ✓ Clean |
CCCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H]…
|
| ZINC70669940 ZINC | 1.000 | 482.6 Da LogP -1.23 TPSA 178.5 | 2 viol. | ✓ Clean |
CCCCCCCCCCO[C@@H]1O[C@@H](CO)[C@@H](O[C@H]2O[C@…
|
| ZINC70669941 ZINC | 1.000 | 482.6 Da LogP -1.23 TPSA 178.5 | 2 viol. | ✓ Clean |
CCCCCCCCCCO[C@@H]1O[C@@H](CO)[C@@H](O[C@H]2O[C@…
|
| ZINC70669942 ZINC | 1.000 | 482.6 Da LogP -1.23 TPSA 178.5 | 2 viol. | ✓ Clean |
CCCCCCCCCCO[C@@H]1O[C@@H](CO)[C@@H](O[C@H]2O[C@…
|
| ZINC70669943 ZINC | 1.000 | 482.6 Da LogP -1.23 TPSA 178.5 | 2 viol. | ✓ Clean |
CCCCCCCCCCO[C@@H]1O[C@@H](CO)[C@@H](O[C@H]2O[C@…
|
| ZINC77311968 ZINC | 1.000 | 454.5 Da LogP -2.01 TPSA 178.5 | 2 viol. | ✓ Clean |
CCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H]…
|
| ZINC83433913 ZINC | 1.000 | 426.5 Da LogP -2.79 TPSA 178.5 | 2 viol. | ✓ Clean |
CCCCCCO[C@@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO…
|
| ZINC85482724 ZINC | 1.000 | 482.6 Da LogP -1.23 TPSA 178.5 | 2 viol. | ✓ Clean |
CCCCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H…
|
| ZINC86002923 ZINC | 1.000 | 426.5 Da LogP -2.79 TPSA 178.5 | 2 viol. | ✓ Clean |
CCCCCCO[C@@H]1O[C@H](CO)[C@H](O[C@H]2O[C@H](CO)…
|
| ZINC95625998 ZINC | 1.000 | 202.3 Da LogP 2.57 TPSA 57.5 | ✓ Ro5 | ✓ Clean |
CCCCCCCCC[C@@H](O)C(=O)O
|
| ZINC3269660 ZINC | 0.824 | 254.2 Da LogP 2.45 TPSA 71.4 | ✓ Ro5 | Alert |
O=C(O)c1ccc(C(=O)C(=O)c2ccccc2)cc1
|
| ZINC1672966 ZINC | 0.813 | 210.2 Da LogP 2.75 TPSA 34.1 | ✓ Ro5 | Alert |
O=C(C(=O)c1ccccc1)c1ccccc1
|
| ZINC14880350 ZINC | 0.811 | 306.4 Da LogP 0.55 TPSA 99.4 | ✓ Ro5 | ✓ Clean |
CCCCCCCCCO[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C…
|
| ZINC71788565 ZINC | 0.811 | 306.4 Da LogP 0.55 TPSA 99.4 | ✓ Ro5 | ✓ Clean |
CCCCCCCCCO[C@@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C…
|
| ZINC85590883 ZINC | 0.811 | 320.4 Da LogP 0.94 TPSA 99.4 | ✓ Ro5 | ✓ Clean |
CCCCCCCCCCO[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[…
|
| ZINC85590888 ZINC | 0.811 | 320.4 Da LogP 0.94 TPSA 99.4 | ✓ Ro5 | ✓ Clean |
CCCCCCCCCCO[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](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.