Length
300
Pocket druggability
0.45
Direct ligand evidence
0
127 total records
Functional annotation
1 EC
8 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
Core gene across strains
Marked as conserved by both pan-genome tools: Roary and CoreCruncher.
Moderate predicted binding pocket
FPocket selected-pocket score 0.45. This supports review but is not experimental validation.
Structure available
AlphaFold DB model + ColabFold model
Ligand evidence via structure/bioactivity
17 structural and 60 bioactivity records.
Risks to review
Low human similarity
A human hit was flagged, but identity is only 23.265% - a weak match, lower risk than a close homolog. This target also has a predicted binding pocket (FPocket 0.45) — check the ligand evidence before deprioritizing on off-target risk alone.
Microbiome similarity
676 of 4744 screened genomes (14.2%) have a significant similarity hit. This target also has a predicted binding pocket (FPocket 0.45) — check the ligand evidence before deprioritizing on off-target risk alone.
Weak second pocket-predictor signal
P2Rank predicted binding-site probability 0.41.
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 (%)
- 23.265 Lower values reduce human off-target concern.
- Human E-value
- 3.64e-07
- Gut microbiome similarity
- 14.2% of screened genomes Lower prevalence suggests narrower overlap with the screened gut microbiome.
Essentiality
- Essential (DEG)
- Y
- DEG identity (%)
- 50.853 Higher values support similarity to known essential genes.
- DEG E-value
- 5.46e-98 Smaller values mean stronger essential-gene similarity.
Localization
- Localization
- Unknown
Structure confidence
- ColabFold pLDDT
- 95.36 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
0.45
P2Rank
0.406
ColabFold model
Core conservation
Conserved core gene
Gut microbiome
676 / 4744
genomes with a hit
Cross-references
External database identifiers for this protein, its structures, ligands, and metabolic reactions.
Sequence
Chemistry
ChEMBL
CHEMBL3745887
ChEMBL
2WZ
ChEMBL
CHEMBL3746444
ChEMBL
CHEMBL3746034
ChEMBL
CHEMBL3127349
ChEMBL
CHEMBL3238309
ChEMBL
CHEMBL3238310
ChEMBL
CHEMBL3238307
ChEMBL
CHEMBL3238308
ChEMBL
CHEMBL3238313
ChEMBL
CHEMBL3238306
ChEMBL
CHEMBL3746655
ChEMBL
CHEMBL3238312
ChEMBL
CHEMBL3747365
ChEMBL
CHEMBL3127348
ChEMBL
CHEMBL3237992
ChEMBL
CHEMBL3238316
ChEMBL
CHEMBL3747784
ChEMBL
CHEMBL3127347
ChEMBL
CHEMBL3238311
ChEMBL
CHEMBL3238305
ChEMBL
CHEMBL3238314
ChEMBL
CHEMBL3746828
ChEMBL
CHEMBL3238315
ChEMBL
CHEMBL3237981
ChEMBL
CHEMBL3237980
ChEMBL
CHEMBL3237993
ChEMBL
CHEMBL3127351
ChEMBL
CHEMBL3745736
ChEMBL
CHEMBL3114187
ChEMBL
CHEMBL3237986
ChEMBL
CHEMBL3237987
ChEMBL
CHEMBL3746391
ChEMBL
CHEMBL3238296
ChEMBL
CHEMBL3238302
ChEMBL
CHEMBL3747490
ChEMBL
CHEMBL3114185
ChEMBL
CHEMBL3237985
ChEMBL
CHEMBL3238300
ChEMBL
CHEMBL3127361
ChEMBL
CHEMBL3127352
ChEMBL
CHEMBL3237984
ChEMBL
CHEMBL3237994
ChEMBL
CHEMBL3238304
ChEMBL
CHEMBL3746823
ChEMBL
CHEMBL3238297
ChEMBL
2Y6
ChEMBL
CHEMBL3127354
ChEMBL
CHEMBL3745752
ChEMBL
CHEMBL3237982
ChEMBL
CHEMBL3238303
ChEMBL
CHEMBL3237983
ChEMBL
CHEMBL3238301
ChEMBL
CHEMBL3127360
ChEMBL
CHEMBL3238299
ChEMBL
CHEMBL3747590
ChEMBL
CHEMBL3127341
ChEMBL
CHEMBL3127350
ChEMBL
CHEMBL3237991
ChEMBL
CHEMBL3127343
Sequence
Primary amino-acid sequence viewer.
MSIDLSKLLTERRNANSANIDTLSTLEMLTVINQEDQQVAQAITPYLPQIAEVVDKVAAALQAGGRLIYIGAGTSGRLGILDASECPPTFGTRPEQVVGIIAGGHKAILSAVENVEDNKAQGAMDLQNLNFSNRDVLVGLAASGRTPYVIGAMEYAHSQNAFVAIVSCNPHGEMAQLADVAITPVVGPEVVTGSTRLKAGTAQKLVLNMISTGAMIRVGKVYSNLMVDVEATNAKLIERQVSIVMEATDCDRATAQKALEACGRHCKTAIVMVLADLSAAEAQSLLAKNNGYIRKALSNT
Functional annotations
Enzyme classification and Gene Ontology terms linked to this protein.
1 EC
8 GO
Enzyme Commission (EC)
1Gene Ontology (GO)
8- GO:1901135 The chemical reactions and pathways involving carbohydrate derivative.
- GO:0016835 Catalysis of the breakage of a carbon-oxygen bond.
- GO:0046348 The chemical reactions and pathways resulting in the breakdown of any amino sugar, sugars containing an amino group in place of a hydroxyl group.
- GO:0097367 Binding to a carbohydrate derivative.
- GO:0016803 Catalysis of the hydrolysis of an ether bond, -O-.
- GO:0097175 The chemical reactions and pathways resulting in the breakdown of 1,6-anhydro-N-acetylmuramic acid, the 1,6-anhydro-derivative of N-acetyl-beta-muramic acid.
- GO:0097173 The chemical reactions and pathways resulting in the breakdown of N-acetylmuramic acid (MurNAc), a monosaccharide derivative of N-acetylglucosamine.
- GO:0009254 The continual breakdown and regeneration of peptidoglycan required to maintain the bacterial cell wall. Peptidoglycans consist of long glycan strands of alternating residues of beta-(1,4) linked N-acetylglucosamine and N-acetylmuramic acid, cross-linked by short peptides.
Sequence domains and features
Domain and signature matches imported from InterPro and related databases.
22 records
Show feature table
| Start | End | DB | Term | Name |
|---|---|---|---|---|
| 221 | 297 | FunFam | G3DSA:1.10.8.1080:FF:000001 | N-acetylmuramic acid 6-phosphate etherase |
| 2 | 220 | Gene3D | G3DSA:3.40.50.10490 | - |
| 57 | 220 | ProSiteProfiles | PS51464 | SIS domain profile. |
| 57 | 220 | InterPro | IPR001347 | SIS domain |
| 2 | 204 | PANTHER | PTHR10088 | GLUCOKINASE REGULATORY PROTEIN |
| 2 | 204 | InterPro | IPR040190 | N-acetylmuramic acid 6-phosphate etherase/glucokinase regulatory protein |
| 4 | 297 | Hamap | MF_00068 | N-acetylmuramic acid 6-phosphate etherase [murQ]. |
| 4 | 297 | InterPro | IPR005488 | N-acetylmuramic acid 6-phosphate etherase MurQ |
| 8 | 298 | NCBIfam | TIGR00274 | N-acetylmuramic acid 6-phosphate etherase |
| 8 | 298 | InterPro | IPR005488 | N-acetylmuramic acid 6-phosphate etherase MurQ |
| 65 | 113 | ProSiteProfiles | PS50012 | Regulator of chromosome condensation (RCC1) repeat profile. |
| 65 | 113 | InterPro | IPR000408 | Regulator of chromosome condensation, RCC1 |
| 221 | 298 | Gene3D | G3DSA:1.10.8.1080 | - |
| 16 | 272 | CDD | cd05007 | SIS_Etherase |
| 16 | 272 | InterPro | IPR005488 | N-acetylmuramic acid 6-phosphate etherase MurQ |
| 3 | 220 | FunFam | G3DSA:3.40.50.10490:FF:000014 | N-acetylmuramic acid 6-phosphate etherase |
| 187 | 204 | ProSitePatterns | PS01272 | Glucokinase regulatory protein family signature. |
| 187 | 204 | InterPro | IPR005486 | Glucokinase regulatory protein, conserved site |
| 48 | 163 | Pfam | PF13580 | SIS domain |
| 48 | 163 | InterPro | IPR001347 | SIS domain |
| 7 | 251 | SUPERFAMILY | SSF53697 | SIS domain |
| 7 | 251 | InterPro | IPR046348 | SIS domain superfamily |
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 #10
0.45
Surrounding area
Binding pockets · P2Rank
Probability: high ≥ 0.5 · medium 0.2–0.49 · low < 0.2
Site 1
P2Rank #1
0.406
Surrounding area
Site 2
P2Rank #2
0.103
Surrounding area
Site 3
P2Rank #3
0.009
Surrounding area
Residue sets
UniProt: Active site:116-116
UniProt: Active site:85-85
Proton donor
Binding pockets · FPocket
Druggability: high ≥ 0.7 · medium 0.4–0.69 · low < 0.4
Site 1
FPocket #1
0.473
Likely same site as P2Rank 3
4.0 Å
7 shared residues
78% 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
0.499
Surrounding area
Site 2
P2Rank #2
0.043
Surrounding area
Site 3
P2Rank #3
0.031
Likely same site as FPocket 1
4.0 Å
7 shared residues
78% of smaller site
Show in viewer
Surrounding area
Site 4
P2Rank #4
0.007
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_A0A0H3GV11
|
AlphaFold DB | — | — | full sequence | — | Viewing |
|
ColabFold
KP13_00117
|
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
17
0 loaded crystals
Measured bioactivity
60
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 |
|---|---|---|---|---|---|---|
| 1YY RCSB PDB | Q14397 | 533.6 Da LogP 3.12 TPSA 73.3 | 1 viol. | Alert |
C[C@H]1COCCN1C[C@H]2CN(CCN2c3ccc(cc3)[C@](C)(C(…
|
|
| 22H RCSB PDB | P44862 | 375.3 Da LogP -2.83 TPSA 203.1 | 1 viol. | ✓ Clean |
C[C@H](C(=O)O)O[C@H]([C@H](CO)NC(=O)C)[C@@H]([C…
|
|
| 2EU RCSB PDB | Q14397 | 474.4 Da LogP 3.57 TPSA 60.9 | ✓ Ro5 | Alert |
c1cc(sc1)S(=O)(=O)N2CCN(CC2)c3ccc(cc3)C(C(F)(F)…
|
|
| 2TE RCSB PDB | Q14397 | 506.6 Da LogP 2.73 TPSA 99.8 | 1 viol. | Alert |
CC#CCC(c1ccc(cc1)N2CCN(CC2C#CC)S(=O)(=O)c3ccc(n…
|
|
| 2TF RCSB PDB | Q14397 | 484.5 Da LogP 1.31 TPSA 120.0 | ✓ Ro5 | Alert |
CC#CC1CN(CCN1c2ccc(cc2)C(CO)(C(F)(F)F)O)S(=O)(=…
|
|
| 2TG RCSB PDB | Q14397 | 487.5 Da LogP 2.49 TPSA 120.4 | ✓ Ro5 | ✓ Clean |
CC#CC1CN(CCN1c2ccc(cc2)S(=N)(=O)C(F)(F)F)S(=O)(…
|
|
| 2TJ RCSB PDB | Q14397 | 449.6 Da LogP 0.47 TPSA 125.7 | ✓ Ro5 | ✓ Clean |
CC#CC1CN(CCN1c2ccc(cc2)S(=O)(=O)NC)S(=O)(=O)c3c…
|
|
| 2TO RCSB PDB | Q14397 | 562.5 Da LogP 2.94 TPSA 125.5 | 1 viol. | ✓ Clean |
c1cc(cnc1)c2cc(cnc2N3CCN(CC3)S(=O)(=O)c4ccc(nc4…
|
|
| 2UW RCSB PDB | Q14397 | 463.9 Da LogP 4.04 TPSA 106.2 | ✓ Ro5 | ✓ Clean |
C[C@](c1cc(c(nc1)c2ccc(s2)S(=O)(=O)c3ccc(nc3)N)…
|
|
| 2UX RCSB PDB | Q14397 | 422.4 Da LogP 3.93 TPSA 93.3 | ✓ Ro5 | ✓ Clean |
C[C@](c1ccc(cc1)c2ccc(cc2)S(=O)(=O)c3ccc(nc3)N)…
|
|
| 2UY RCSB PDB | Q14397 | 515.5 Da LogP 4.47 TPSA 131.1 | 1 viol. | ✓ Clean |
C[C@](c1ccc(nc1)c2ccc(nc2Nc3ccccc3)S(=O)(=O)c4c…
|
|
| 2WX RCSB PDB | Q14397 | 486.0 Da LogP 5.78 TPSA 64.6 | 1 viol. | ✓ Clean |
c1ccc2c(c1)cc(s2)[C@@H](c3ccccc3Cl)NS(=O)(=O)c4…
|
|
| 2WY RCSB PDB | Q14397 | 435.5 Da LogP 4.66 TPSA 77.8 | ✓ Ro5 | ✓ Clean |
c1ccc(cc1)[C@H](c2cc3ccccc3o2)NS(=O)(=O)c4ccc5c…
|
|
| F6R RCSB PDB | Q91754 | 260.1 Da LogP -3.26 TPSA 164.8 | 1 viol. | ✓ Clean |
C([C@H]([C@H]([C@@H](C(=O)CO)O)O)O)OP(=O)(O)O
|
|
| MG0 RCSB PDB | Q14397 | 484.4 Da LogP 2.49 TPSA 99.8 | ✓ Ro5 | Alert |
c1cc(ccc1C(C(F)(F)F)(C(F)(F)F)O)N2CCN(CC2)S(=O)…
|
|
| MG9 RCSB PDB | Q14397 | 522.5 Da LogP 2.88 TPSA 99.8 | 1 viol. | Alert |
CC#CC1CN(CCN1c2ccc(cc2)C(C(F)(F)F)(C(F)(F)F)O)S…
|
|
| S6P RCSB PDB | Q14397 | 262.2 Da LogP -3.47 TPSA 167.9 | 1 viol. | ✓ Clean |
C([C@@H]([C@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O)…
|
Experimental bioactivity from ChEMBL measured directly on this protein. Score = pchembl (−log Ki/IC₅₀; higher = more potent).
No ChEMBL bioactivity data found for this exact protein.
Bioactivity inferred from similar proteins in ChEMBL. Score = pchembl (−log Ki/IC₅₀; higher = more potent).
| Ligand | UniProt (homolog) | pchembl | MW · LogP · TPSA | Lipinski | PAINS | SMILES |
|---|---|---|---|---|---|---|
| CHEMBL3745887 ChEMBL | Q14397 | 8.38 ~4.2 nM | 529.1 Da LogP 4.99 TPSA 118.2 | 1 viol. | ✓ Clean |
CC(C)(O)c1ccnc(-c2cccc3cc([C@H](NS(=O)(=O)C4CC4…
|
| 2WZ ChEMBL | Q91X44 | 8.35 ~4.5 nM | 547.1 Da LogP 5.13 TPSA 118.2 | 2 viol. | ✓ Clean |
CC(C)(c1ccnc(c1)c2cccc3c2sc(c3)[C@@H](c4c(cnc(c…
|
| CHEMBL3746444 ChEMBL | Q14397 | 8.18 ~6.6 nM | 547.1 Da LogP 5.13 TPSA 118.2 | 2 viol. | ✓ Clean |
CC(C)(O)c1ccnc(-c2cccc3cc([C@H](NS(=O)(=O)C4CC4…
|
| CHEMBL3746034 ChEMBL | Q14397 | 8.07 ~8.5 nM | 530.1 Da LogP 4.39 TPSA 131.1 | 1 viol. | ✓ Clean |
CC(C)(O)c1ccnc(-c2cccc3cc([C@H](NS(=O)(=O)C4CC4…
|
| CHEMBL3127349 ChEMBL | Q14397 | 8.01 ~9.8 nM | 587.6 Da LogP 3.66 TPSA 73.3 | 1 viol. | Alert |
C[C@H]1COCCN1C[C@H]1CN(S(=O)(=O)c2cccs2)CCN1c1c…
|
| CHEMBL3238309 ChEMBL | Q14397 | 8.00 ~10.0 nM | 523.5 Da LogP 2.27 TPSA 112.7 | 1 viol. | ✓ Clean |
CC#C[C@H]1CN(S(=O)(=O)c2ccc(N)nc2)CCN1c1ccc(C(O…
|
| CHEMBL3238310 ChEMBL | Q14397 | 8.00 ~10.0 nM | 524.4 Da LogP 1.67 TPSA 125.5 | 1 viol. | ✓ Clean |
CC#C[C@H]1CN(S(=O)(=O)c2ccc(N)nc2)CCN1c1ncc(C(O…
|
| CHEMBL3238307 ChEMBL | Q14397 | 7.89 ~12.9 nM | 469.5 Da LogP 1.73 TPSA 112.7 | ✓ Ro5 | ✓ Clean |
CC#C[C@H]1CN(S(=O)(=O)c2ccc(N)nc2)CCN1c1ccc([C@…
|
| CHEMBL3238308 ChEMBL | Q14397 | 7.89 ~12.9 nM | 469.5 Da LogP 1.73 TPSA 112.7 | ✓ Ro5 | ✓ Clean |
CC#C[C@H]1CN(S(=O)(=O)c2ccc(N)nc2)CCN1c1ccc([C@…
|
| CHEMBL3238313 ChEMBL | Q14397 | 7.89 ~12.9 nM | 485.5 Da LogP 0.70 TPSA 132.9 | ✓ Ro5 | ✓ Clean |
CC#C[C@H]1CN(S(=O)(=O)c2ccc(N)nc2)CCN1c1ccc([C@…
|
| CHEMBL3238306 ChEMBL | Q14397 | 7.75 ~17.8 nM | 469.5 Da LogP 1.73 TPSA 112.7 | ✓ Ro5 | ✓ Clean |
CC#C[C@H]1CN(S(=O)(=O)c2ccc(N)nc2)CCN1c1ccc(C(C…
|
| CHEMBL3746655 ChEMBL | Q14397 | 7.72 ~19.1 nM | 529.1 Da LogP 4.99 TPSA 118.2 | 1 viol. | ✓ Clean |
CC(C)(O)c1ccnc(-c2cccc3cc([C@H](NS(=O)(=O)C4CC4…
|
| CHEMBL3238312 ChEMBL | Q14397 | 7.62 ~24.0 nM | 485.5 Da LogP 0.70 TPSA 132.9 | ✓ Ro5 | ✓ Clean |
CC#C[C@H]1CN(S(=O)(=O)c2ccc(N)nc2)CCN1c1ccc(C(O…
|
| CHEMBL3747365 ChEMBL | Q14397 | 7.52 ~30.2 nM | 531.1 Da LogP 6.15 TPSA 79.3 | 2 viol. | ✓ Clean |
CC(C)(O)c1ccnc(-c2cccc3cc([C@H](NS(=O)(=O)C4CC4…
|
| CHEMBL3127348 ChEMBL | Q14397 | 7.44 ~36.3 nM | 573.6 Da LogP 3.27 TPSA 73.3 | 1 viol. | Alert |
O=S(=O)(c1cccs1)N1CCN(c2ccc(C(O)(C(F)(F)F)C(F)(…
|
| CHEMBL3237992 ChEMBL | Q91X44 | 7.43 ~37.2 nM | 435.5 Da LogP 0.21 TPSA 139.7 | ✓ Ro5 | ✓ Clean |
CC#C[C@H]1CN(S(=O)(=O)c2ccc(N)nc2)CCN1c1ccc(S(N…
|
| CHEMBL3238316 ChEMBL | Q14397 | 7.31 ~49.0 nM | 475.5 Da LogP 1.79 TPSA 112.7 | ✓ Ro5 | ✓ Clean |
CC#C[C@H]1CN(S(=O)(=O)c2ccc(N)nc2)CCN1c1ncc(C(C…
|
| CHEMBL3747784 ChEMBL | Q14397 | 7.28 ~52.5 nM | 469.9 Da LogP 5.32 TPSA 77.8 | 1 viol. | ✓ Clean |
O=S(=O)(N[C@@H](c1cc2ccccc2o1)c1ccccc1Cl)c1ccc2…
|
| CHEMBL3127347 ChEMBL | Q14397 | 7.24 ~57.5 nM | 572.6 Da LogP 4.76 TPSA 70.1 | 1 viol. | Alert |
O=S(=O)(c1cccs1)N1CCN(c2ccc(C(O)(C(F)(F)F)C(F)(…
|
| CHEMBL3238311 ChEMBL | Q14397 | 7.17 ~67.6 nM | 450.5 Da LogP -0.13 TPSA 138.6 | ✓ Ro5 | ✓ Clean |
CC#C[C@H]1CN(S(=O)(=O)c2ccc(N)nc2)CCN1c1ccc(S(=…
|
| CHEMBL3238305 ChEMBL | Q14397 | 7.16 ~69.2 nM | 469.5 Da LogP 1.73 TPSA 112.7 | ✓ Ro5 | ✓ Clean |
CC#C[C@H]1CN(S(=O)(=O)c2ccc(N)nc2)CCN1c1ccc(C(C…
|
| CHEMBL3238314 ChEMBL | Q14397 | 7.16 ~69.2 nM | 485.5 Da LogP 0.70 TPSA 132.9 | ✓ Ro5 | ✓ Clean |
CC#C[C@H]1CN(S(=O)(=O)c2ccc(N)nc2)CCN1c1ccc([C@…
|
| CHEMBL3746828 ChEMBL | Q14397 | 7.13 ~74.1 nM | 504.0 Da LogP 5.73 TPSA 64.6 | 2 viol. | ✓ Clean |
O=S(=O)(N[C@@H](c1cc2ccccc2s1)c1ccccc1Cl)c1ccc2…
|
| CHEMBL3238315 ChEMBL | Q14397 | 7.09 ~81.3 nM | 529.5 Da LogP 2.34 TPSA 112.7 | 1 viol. | ✓ Clean |
CC#C[C@H]1CN(S(=O)(=O)c2ccc(N)nc2)CCN1c1ncc(C(O…
|
| CHEMBL3237981 ChEMBL | Q91X44 | 7.05 ~89.1 nM | 484.5 Da LogP 1.31 TPSA 120.0 | ✓ Ro5 | Alert |
CC#C[C@H]1CN(S(=O)(=O)c2ccc(N)nc2)CCN1c1ccc([C@…
|
| CHEMBL3237980 ChEMBL | Q91X44 | 7.01 ~97.7 nM | 484.5 Da LogP 1.31 TPSA 120.0 | ✓ Ro5 | Alert |
CC#C[C@H]1CN(S(=O)(=O)c2ccc(N)nc2)CCN1c1ccc([C@…
|
| CHEMBL3237993 ChEMBL | Q91X44 | 7.01 ~97.7 nM | 449.6 Da LogP 0.47 TPSA 125.7 | ✓ Ro5 | ✓ Clean |
CC#C[C@H]1CN(S(=O)(=O)c2ccc(N)nc2)CCN1c1ccc(S(=…
|
| CHEMBL3127351 ChEMBL | Q14397 | 7.00 ~100.0 nM | 518.6 Da LogP 4.21 TPSA 70.1 | 1 viol. | Alert |
C[C@](O)(c1ccc(N2CCN(S(=O)(=O)c3cccs3)C[C@@H]2C…
|
| CHEMBL3745736 ChEMBL | Q14397 | 7.00 ~100.0 nM | 502.0 Da LogP 4.75 TPSA 84.9 | 1 viol. | ✓ Clean |
O=S(=O)(N[C@@H](c1cc2ccccc2s1)c1ccccc1Cl)c1ccc2…
|
| CHEMBL3114187 ChEMBL | Q91X44 | 6.92 ~120.2 nM | 468.5 Da LogP 2.34 TPSA 99.8 | ✓ Ro5 | Alert |
CC#C[C@H]1CN(S(=O)(=O)c2ccc(N)nc2)CCN1c1ccc([C@…
|
| CHEMBL3237986 ChEMBL | Q91X44 | 6.89 ~128.8 nM | 492.5 Da LogP 2.34 TPSA 99.8 | ✓ Ro5 | Alert |
C#CCC(O)(c1ccc(N2CCN(S(=O)(=O)c3ccc(N)nc3)C[C@@…
|
| CHEMBL3237987 ChEMBL | Q91X44 | 6.86 ~138.0 nM | 506.6 Da LogP 2.73 TPSA 99.8 | 1 viol. | Alert |
CC#CCC(O)(c1ccc(N2CCN(S(=O)(=O)c3ccc(N)nc3)C[C@…
|
| CHEMBL3746391 ChEMBL | Q14397 | 6.80 ~158.5 nM | 488.0 Da LogP 4.57 TPSA 90.4 | ✓ Ro5 | ✓ Clean |
O=S(=O)(N[C@@H](c1nc2cccnc2s1)c1ccccc1Cl)c1ccc2…
|
| CHEMBL3238296 ChEMBL | Q91X44 | 6.75 ~177.8 nM | 477.6 Da LogP 1.25 TPSA 125.7 | ✓ Ro5 | ✓ Clean |
CC#C[C@H]1CN(S(=O)(=O)c2ccc(N)nc2)CCN1c1ccc(S(=…
|
| CHEMBL3238302 ChEMBL | Q14397 | 6.74 ~182.0 nM | 487.5 Da LogP 2.49 TPSA 120.4 | ✓ Ro5 | ✓ Clean |
CC#C[C@H]1CN(S(=O)(=O)c2ccc(N)nc2)CCN1c1ccc([S@…
|
| CHEMBL3747490 ChEMBL | Q14397 | 6.72 ~190.5 nM | 567.1 Da LogP 6.56 TPSA 79.3 | 2 viol. | ✓ Clean |
C[C@](O)(c1ccnc(-c2cccc3cc([C@H](NS(=O)(=O)C4CC…
|
| CHEMBL3114185 ChEMBL | Q91X44 | 6.70 ~199.5 nM | 522.5 Da LogP 2.88 TPSA 99.8 | 1 viol. | Alert |
CC#C[C@H]1CN(S(=O)(=O)c2ccc(N)nc2)CCN1c1ccc(C(O…
|
| CHEMBL3237985 ChEMBL | Q91X44 | 6.70 ~199.5 nM | 498.5 Da LogP 1.96 TPSA 109.0 | ✓ Ro5 | Alert |
CC#C[C@H]1CN(S(=O)(=O)c2ccc(N)nc2)CCN1c1ccc(C(O…
|
| CHEMBL3238300 ChEMBL | Q91X44 | 6.68 ~208.9 nM | 459.6 Da LogP 2.13 TPSA 120.4 | ✓ Ro5 | ✓ Clean |
CC#C[C@H]1CN(S(=O)(=O)c2ccc(N)nc2)CCN1c1ccc(S(=…
|
| CHEMBL3127361 ChEMBL | Q14397 | 6.67 ~213.8 nM | 580.6 Da LogP 4.89 TPSA 81.1 | 1 viol. | Alert |
O=S(=O)(c1cccs1)N1CCN(c2ccc(C(O)(C(F)(F)F)C(F)(…
|
| CHEMBL3127352 ChEMBL | Q07071 | 6.66 ~218.8 nM | 533.6 Da LogP 3.12 TPSA 73.3 | 1 viol. | Alert |
C[C@H]1COCCN1C[C@H]1CN(S(=O)(=O)c2cccs2)CCN1c1c…
|
| CHEMBL3237984 ChEMBL | Q91X44 | 6.66 ~218.8 nM | 493.5 Da LogP 2.23 TPSA 123.6 | ✓ Ro5 | Alert |
CC#C[C@H]1CN(S(=O)(=O)c2ccc(N)nc2)CCN1c1ccc(C(O…
|
| CHEMBL3237994 ChEMBL | Q91X44 | 6.59 ~257.0 nM | 475.6 Da LogP 1.01 TPSA 125.7 | ✓ Ro5 | ✓ Clean |
CC#C[C@H]1CN(S(=O)(=O)c2ccc(N)nc2)CCN1c1ccc(S(=…
|
| CHEMBL3238304 ChEMBL | Q14397 | 6.58 ~263.0 nM | 501.6 Da LogP 2.54 TPSA 109.0 | 1 viol. | ✓ Clean |
CC#C[C@H]1CN(S(=O)(=O)c2ccc(N)nc2)CCN1c1ccc(S(=…
|
| CHEMBL3746823 ChEMBL | Q14397 | 6.58 ~263.0 nM | 435.5 Da LogP 4.66 TPSA 77.8 | ✓ Ro5 | ✓ Clean |
O=S(=O)(NC(c1ccccc1)c1cc2ccccc2o1)c1ccc2c(c1)OC…
|
| CHEMBL3238297 ChEMBL | Q91X44 | 6.57 ~269.2 nM | 489.6 Da LogP 1.25 TPSA 125.7 | ✓ Ro5 | ✓ Clean |
CC#C[C@H]1CN(S(=O)(=O)c2ccc(N)nc2)CCN1c1ccc(S(=…
|
| 2Y6 ChEMBL | Q91X44 | 6.54 ~288.4 nM | 513.1 Da LogP 6.02 TPSA 79.3 | 2 viol. | ✓ Clean |
CC(C)(c1ccnc(c1)c2cccc3c2sc(c3)[C@@H](c4ccccc4C…
|
| CHEMBL3127354 ChEMBL | Q14397 | 6.52 ~302.0 nM | 488.5 Da LogP 3.96 TPSA 60.9 | ✓ Ro5 | Alert |
C[C@H]1CN(S(=O)(=O)c2cccs2)CCN1c1ccc(C(O)(C(F)(…
|
| CHEMBL3745752 ChEMBL | Q14397 | 6.52 ~302.0 nM | 567.1 Da LogP 6.56 TPSA 79.3 | 2 viol. | ✓ Clean |
C[C@@](O)(c1ccnc(-c2cccc3cc([C@H](NS(=O)(=O)C4C…
|
| CHEMBL3237982 ChEMBL | Q14397 | 6.43 ~371.5 nM | 483.5 Da LogP 1.28 TPSA 125.8 | ✓ Ro5 | Alert |
CC#C[C@H]1CN(S(=O)(=O)c2ccc(N)nc2)CCN1c1ccc([C@…
|
| CHEMBL3238303 ChEMBL | Q91X44 | 6.41 ~389.0 nM | 487.5 Da LogP 2.49 TPSA 120.4 | ✓ Ro5 | ✓ Clean |
CC#C[C@H]1CN(S(=O)(=O)c2ccc(N)nc2)CCN1c1ccc([S@…
|
| CHEMBL3237983 ChEMBL | Q91X44 | 6.27 ~537.0 nM | 483.5 Da LogP 1.28 TPSA 125.8 | ✓ Ro5 | Alert |
CC#C[C@H]1CN(S(=O)(=O)c2ccc(N)nc2)CCN1c1ccc([C@…
|
| CHEMBL3238301 ChEMBL | Q91X44 | 6.25 ~562.3 nM | 487.5 Da LogP 2.49 TPSA 120.4 | ✓ Ro5 | ✓ Clean |
CC#C[C@H]1CN(S(=O)(=O)c2ccc(N)nc2)CCN1c1ccc(S(=…
|
| CHEMBL3127360 ChEMBL | Q14397 | 6.15 ~707.9 nM | 564.6 Da LogP 5.18 TPSA 60.9 | 2 viol. | Alert |
O=S(=O)(c1cccs1)N1CCN(c2ccc(C(O)(C(F)(F)F)C(F)(…
|
| CHEMBL3238299 ChEMBL | Q91X44 | 6.15 ~707.9 nM | 433.6 Da LogP 1.60 TPSA 120.4 | ✓ Ro5 | ✓ Clean |
CC#C[C@H]1CN(S(=O)(=O)c2ccc(N)nc2)CCN1c1ccc(S(C…
|
| CHEMBL3747590 ChEMBL | Q14397 | 6.09 ~812.8 nM | 522.0 Da LogP 6.03 TPSA 64.6 | 2 viol. | ✓ Clean |
O=S(=O)(N[C@@H](c1cc2ccccc2s1)c1ccccc1Cl)c1ccc2…
|
| CHEMBL3127341 ChEMBL | Q14397 | 6.07 ~851.1 nM | 580.6 Da LogP 4.89 TPSA 81.1 | 1 viol. | Alert |
O=S(=O)(c1cccs1)N1CCN(c2ccc(C(O)(C(F)(F)F)C(F)(…
|
| CHEMBL3127350 ChEMBL | Q07071 | 6.05 ~891.3 nM | 518.6 Da LogP 4.21 TPSA 70.1 | 1 viol. | Alert |
C[C@@](O)(c1ccc(N2CCN(S(=O)(=O)c3cccs3)C[C@@H]2…
|
| CHEMBL3237991 ChEMBL | Q91X44 | 6.03 ~933.3 nM | 434.5 Da LogP 0.97 TPSA 113.7 | ✓ Ro5 | ✓ Clean |
CC#C[C@H]1CN(S(=O)(=O)c2ccc(N)nc2)CCN1c1ccc(S(C…
|
| CHEMBL3127343 ChEMBL | Q14397 | 6.00 ~1.0 µM | 578.6 Da LogP 5.49 TPSA 60.9 | 2 viol. | Alert |
Cc1cccc(CC2CN(S(=O)(=O)c3cccs3)CCN2c2ccc(C(O)(C…
|
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 |
|---|---|---|---|---|---|
| ZINC100065511 ZINC | 1.000 | 260.1 Da LogP -3.26 TPSA 164.8 | 1 viol. | ✓ Clean |
O=C(CO)[C@H](O)[C@H](O)[C@@H](O)COP(=O)(O)O
|
| ZINC100085043 ZINC | 1.000 | 260.1 Da LogP -3.26 TPSA 164.8 | 1 viol. | ✓ Clean |
O=C(CO)[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O
|
| ZINC104869937 ZINC | 1.000 | 260.1 Da LogP -3.26 TPSA 164.8 | 1 viol. | ✓ Clean |
O=C(CO)[C@H](O)[C@@H](O)[C@@H](O)COP(=O)(O)O
|
| ZINC13537943 ZINC | 1.000 | 260.1 Da LogP -3.26 TPSA 164.8 | 1 viol. | ✓ Clean |
O=C(CO)[C@H](O)[C@@H](O)[C@H](O)COP(=O)(O)O
|
| ZINC85994845 ZINC | 1.000 | 260.1 Da LogP -3.26 TPSA 164.8 | 1 viol. | ✓ Clean |
O=C(CO)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O
|
| ZINC5132038 ZINC | 0.897 | 290.2 Da LogP -3.90 TPSA 185.0 | 1 viol. | ✓ Clean |
O=C(CO)[C@@H](O)[C@H](O)[C@H](O)[C@H](O)COP(=O)…
|
| ZINC1529626 ZINC | 0.793 | 230.1 Da LogP -2.62 TPSA 144.5 | ✓ Ro5 | ✓ Clean |
O=C(CO)[C@H](O)[C@@H](O)COP(=O)(O)O
|
| ZINC1532567 ZINC | 0.793 | 230.1 Da LogP -2.62 TPSA 144.5 | ✓ Ro5 | ✓ Clean |
O=C(CO)[C@H](O)[C@H](O)COP(=O)(O)O
|
| ZINC1532851 ZINC | 0.793 | 230.1 Da LogP -2.62 TPSA 144.5 | ✓ Ro5 | ✓ Clean |
O=C(CO)[C@@H](O)[C@@H](O)COP(=O)(O)O
|
| ZINC30320708 ZINC | 0.793 | 230.1 Da LogP -2.62 TPSA 144.5 | ✓ Ro5 | ✓ Clean |
O=C(CO)[C@@H](O)[C@H](O)COP(=O)(O)O
|
| ZINC7376455 ZINC | 0.750 | 395.5 Da LogP 3.92 TPSA 64.6 | ✓ Ro5 | ✓ Clean |
O=S(=O)(NC(c1ccccc1)c1ccccc1)c1ccc2c(c1)OCCCO2
|
| ZINC12502210 ZINC | 0.742 | 340.1 Da LogP -3.14 TPSA 211.3 | 1 viol. | ✓ Clean |
O=C(COP(=O)(O)O)[C@H](O)[C@H](O)[C@@H](O)COP(=O…
|
| ZINC12502212 ZINC | 0.742 | 340.1 Da LogP -3.14 TPSA 211.3 | 1 viol. | ✓ Clean |
O=C(COP(=O)(O)O)[C@H](O)[C@H](O)[C@H](O)COP(=O)…
|
| ZINC12502214 ZINC | 0.742 | 340.1 Da LogP -3.14 TPSA 211.3 | 1 viol. | ✓ Clean |
O=C(COP(=O)(O)O)[C@H](O)[C@@H](O)[C@@H](O)COP(=…
|
| ZINC12502216 ZINC | 0.742 | 340.1 Da LogP -3.14 TPSA 211.3 | 1 viol. | ✓ Clean |
O=C(COP(=O)(O)O)[C@H](O)[C@@H](O)[C@H](O)COP(=O…
|
| ZINC4523251 ZINC | 0.742 | 340.1 Da LogP -3.14 TPSA 211.3 | 1 viol. | ✓ Clean |
O=C(COP(=O)(O)O)[C@@H](O)[C@@H](O)[C@@H](O)COP(…
|
| ZINC4523255 ZINC | 0.742 | 340.1 Da LogP -3.14 TPSA 211.3 | 1 viol. | ✓ Clean |
O=C(COP(=O)(O)O)[C@@H](O)[C@@H](O)[C@H](O)COP(=…
|
| ZINC4523257 ZINC | 0.742 | 340.1 Da LogP -3.14 TPSA 211.3 | 1 viol. | ✓ Clean |
O=C(COP(=O)(O)O)[C@@H](O)[C@H](O)[C@@H](O)COP(=…
|
| ZINC4523259 ZINC | 0.742 | 340.1 Da LogP -3.14 TPSA 211.3 | 1 viol. | ✓ Clean |
O=C(COP(=O)(O)O)[C@@H](O)[C@H](O)[C@H](O)COP(=O…
|
| ZINC235338 ZINC | 0.674 | 326.4 Da LogP 2.40 TPSA 40.6 | ✓ Ro5 | ✓ Clean |
O=S(=O)(c1cccs1)N1CCN(c2ccc(F)cc2)CC1
|
| ZINC1425989 ZINC | 0.673 | 381.5 Da LogP 3.53 TPSA 64.6 | ✓ Ro5 | ✓ Clean |
O=S(=O)(NC(c1ccccc1)c1ccccc1)c1ccc2c(c1)OCCO2
|
| ZINC7307176 ZINC | 0.667 | 409.5 Da LogP 4.22 TPSA 64.6 | ✓ Ro5 | ✓ Clean |
Cc1ccc([C@H](NS(=O)(=O)c2ccc3c(c2)OCCCO3)c2cccc…
|
| ZINC7307179 ZINC | 0.667 | 409.5 Da LogP 4.22 TPSA 64.6 | ✓ Ro5 | ✓ Clean |
Cc1ccc([C@@H](NS(=O)(=O)c2ccc3c(c2)OCCCO3)c2ccc…
|
| ZINC8457524 ZINC | 0.667 | 396.5 Da LogP 3.31 TPSA 77.5 | ✓ Ro5 | ✓ Clean |
O=S(=O)(N[C@@H](c1ccccc1)c1ccncc1)c1ccc2c(c1)OC…
|
| ZINC8457525 ZINC | 0.667 | 396.5 Da LogP 3.31 TPSA 77.5 | ✓ Ro5 | ✓ Clean |
O=S(=O)(N[C@H](c1ccccc1)c1ccncc1)c1ccc2c(c1)OCC…
|
| ZINC8935674 ZINC | 0.661 | 425.5 Da LogP 3.92 TPSA 73.9 | ✓ Ro5 | ✓ Clean |
COc1ccc([C@H](NS(=O)(=O)c2ccc3c(c2)OCCCO3)c2ccc…
|
| ZINC8935677 ZINC | 0.661 | 425.5 Da LogP 3.92 TPSA 73.9 | ✓ Ro5 | ✓ Clean |
COc1ccc([C@@H](NS(=O)(=O)c2ccc3c(c2)OCCCO3)c2cc…
|
| ZINC171153 ZINC | 0.644 | 308.4 Da LogP 2.26 TPSA 40.6 | ✓ Ro5 | ✓ Clean |
O=S(=O)(c1cccs1)N1CCN(c2ccccc2)CC1
|
| ZINC7702272 ZINC | 0.643 | 401.5 Da LogP 3.98 TPSA 64.6 | ✓ Ro5 | ✓ Clean |
O=S(=O)(N[C@@H](c1ccccc1)c1cccs1)c1ccc2c(c1)OCC…
|
| ZINC7702275 ZINC | 0.643 | 401.5 Da LogP 3.98 TPSA 64.6 | ✓ Ro5 | ✓ Clean |
O=S(=O)(N[C@H](c1ccccc1)c1cccs1)c1ccc2c(c1)OCCC…
|
| ZINC470265 ZINC | 0.638 | 342.9 Da LogP 2.91 TPSA 40.6 | ✓ Ro5 | ✓ Clean |
O=S(=O)(c1cccs1)N1CCN(c2ccc(Cl)cc2)CC1
|
| ZINC33047993 ZINC | 0.632 | 396.5 Da LogP 3.31 TPSA 77.5 | ✓ Ro5 | ✓ Clean |
O=S(=O)(N[C@@H](c1ccccc1)c1ccccn1)c1ccc2c(c1)OC…
|
| ZINC33047994 ZINC | 0.632 | 396.5 Da LogP 3.31 TPSA 77.5 | ✓ Ro5 | ✓ Clean |
O=S(=O)(N[C@H](c1ccccc1)c1ccccn1)c1ccc2c(c1)OCC…
|
| ZINC934428 ZINC | 0.627 | 376.4 Da LogP 3.28 TPSA 40.6 | ✓ Ro5 | ✓ Clean |
O=S(=O)(c1cccs1)N1CCN(c2cccc(C(F)(F)F)c2)CC1
|
| ZINC7058743 ZINC | 0.620 | 350.5 Da LogP 2.46 TPSA 57.7 | ✓ Ro5 | ✓ Clean |
CC(=O)c1ccc(N2CCN(S(=O)(=O)c3cccs3)CC2)cc1
|
| ZINC22134358 ZINC | 0.618 | 359.4 Da LogP 3.28 TPSA 64.6 | ✓ Ro5 | ✓ Clean |
O=S(=O)(N[C@H](c1ccccc1)C1CC1)c1ccc2c(c1)OCCCO2
|
| ZINC22134359 ZINC | 0.618 | 359.4 Da LogP 3.28 TPSA 64.6 | ✓ Ro5 | ✓ Clean |
O=S(=O)(N[C@@H](c1ccccc1)C1CC1)c1ccc2c(c1)OCCCO2
|
| ZINC245039166 ZINC | 0.617 | 403.5 Da LogP 3.26 TPSA 87.0 | ✓ Ro5 | ✓ Clean |
CO[C@@H](CNS(=O)(=O)c1ccc2c(c1)OCCCO2)c1cc2cccc…
|
| ZINC245039167 ZINC | 0.617 | 403.5 Da LogP 3.26 TPSA 87.0 | ✓ Ro5 | ✓ Clean |
CO[C@H](CNS(=O)(=O)c1ccc2c(c1)OCCCO2)c1cc2ccccc…
|
| ZINC2516111 ZINC | 0.613 | 262.2 Da LogP -3.47 TPSA 167.9 | 1 viol. | ✓ Clean |
O=P(O)(O)OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO
|
| ZINC2522704 ZINC | 0.613 | 262.2 Da LogP -3.47 TPSA 167.9 | 1 viol. | ✓ Clean |
O=P(O)(O)OC[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO
|
| ZINC3869812 ZINC | 0.613 | 262.2 Da LogP -3.47 TPSA 167.9 | 1 viol. | ✓ Clean |
O=P(O)(O)OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
|
| ZINC103785 ZINC | 0.612 | 338.5 Da LogP 2.27 TPSA 49.9 | ✓ Ro5 | Alert |
COc1ccc(N2CCN(S(=O)(=O)c3cccs3)CC2)cc1
|
| ZINC20002270 ZINC | 0.610 | 461.5 Da LogP 4.52 TPSA 73.9 | ✓ Ro5 | ✓ Clean |
O=S(=O)(N[C@@H](c1ccccc1)c1ccc(OC(F)F)cc1)c1ccc…
|
| ZINC20002273 ZINC | 0.610 | 461.5 Da LogP 4.52 TPSA 73.9 | ✓ Ro5 | ✓ Clean |
O=S(=O)(N[C@H](c1ccccc1)c1ccc(OC(F)F)cc1)c1ccc2…
|
| ZINC12501558 ZINC | 0.606 | 276.1 Da LogP -3.38 TPSA 185.0 | 1 viol. | ✓ Clean |
O=C(O)[C@H](O)[C@H](O)[C@H](O)[C@@H](O)COP(=O)(…
|
| ZINC12501564 ZINC | 0.606 | 276.1 Da LogP -3.38 TPSA 185.0 | 1 viol. | ✓ Clean |
O=C(O)[C@H](O)[C@H](O)[C@@H](O)[C@H](O)COP(=O)(…
|
| ZINC2545091 ZINC | 0.606 | 276.1 Da LogP -3.38 TPSA 185.0 | 1 viol. | ✓ Clean |
O=C(O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)COP(=O…
|
| ZINC3869603 ZINC | 0.606 | 276.1 Da LogP -3.38 TPSA 185.0 | 1 viol. | ✓ Clean |
O=C(O)[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)COP(=O…
|
| ZINC3869604 ZINC | 0.606 | 276.1 Da LogP -3.38 TPSA 185.0 | 1 viol. | ✓ Clean |
O=C(O)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(=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.