Length
332
Pocket druggability (P2Rank · AlphaFold DB model)
0.924
Direct ligand evidence
0
185 total records
Functional annotation
1 EC
11 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.
Second pocket predictor agrees
P2Rank predicted binding-site probability 0.92.
Structure available
AlphaFold DB model + ColabFold model
Ligand evidence via structure/bioactivity
35 structural and 100 bioactivity records.
Risks to review
Human similarity
Top human hit identity: 48.905%. This target also has a predicted binding pocket (P2Rank 0.92) — check the ligand evidence before deprioritizing on off-target risk alone.
Microbiome similarity
184 of 4744 screened genomes (3.9%) have a significant similarity hit. This target also has a predicted binding pocket (P2Rank 0.92) — check the ligand evidence before deprioritizing on off-target risk alone.
Weak predicted binding pocket
FPocket selected-pocket score 0.23.
Evidence coverage
Core evidence streams are available for this target.
Terms and data sources used on this page
PDB: experimentally determined structures from the Protein Data Bank. These are the strongest structural evidence, but may cover only part of the protein.
AlphaFold DB model: a precomputed predicted structure downloaded from AlphaFold Database/UniProt, not an experiment performed here.
ColabFold model: a predicted structure generated for this workspace; interpret it with coverage and confidence.
pLDDT: confidence score for predicted structures. High values support local geometry; low values mean the region should not drive pocket interpretation.
FPocket / P2Rank: software tools that predict possible ligand-binding pockets on a 3D structure. They are useful screening signals, not experimental validation.
Druggability: a pocket-based estimate of whether a small molecule could bind productively. It does not mean a drug already exists.
PDB ligand: a compound observed in an experimental structure. Direct same-protein records are stronger than homolog-transferred records.
ChEMBL: a public database of measured compound bioactivity. Direct entries are stronger than entries transferred from similar proteins.
ZINC: a purchasable-compound database. Here it marks proposed candidates from chemical similarity, not measured binders.
LigQ / LigQ_2: an internal Target pipeline step that gathers PDB, ChEMBL, and ZINC ligand evidence for each protein.
Off-target: sequence similarity to proteins we prefer not to hit, such as human proteins or beneficial gut microbiome proteins.
DEG: Database of Essential Genes. A match suggests the protein resembles genes known to be essential in other organisms.
Roary / CoreCruncher: pan-genome tools used to decide whether a gene is core across analyzed strains or accessory/strain-specific.
EC / GO: functional annotations: EC describes enzyme reactions; GO describes biological process, molecular function, or cellular component.
KEGG pathway: a curated metabolic route label used here to group reactions imported from the metabolic model.
Chokepoint: a metabolic reaction that is the only producer or consumer of a metabolite in the imported model.
Prioritization evidence
Selectivity, essentiality, structural confidence, conservation, and predicted binding-site evidence.
Off-target risk
- Human off-target
- Hit
- Human identity (%)
- 48.905 Lower values reduce human off-target concern.
- Human E-value
- 1.2e-31
- Gut microbiome similarity
- 3.9% of screened genomes Lower prevalence suggests narrower overlap with the screened gut microbiome.
Essentiality
- Essential (DEG)
- Y
- DEG identity (%)
- 70.571 Higher values support similarity to known essential genes.
- DEG E-value
- 2.43e-176 Smaller values mean stronger essential-gene similarity.
Structure confidence
- ColabFold pLDDT
- 94.95 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)
0.924
Druggability (FPocket)
0.227
ColabFold model
Core conservation
Conserved core gene
Gut microbiome
184 / 4744
genomes with a hit
Sequence
Primary amino-acid sequence viewer.
MKTLGEFIVEKQHEFSHATGELTALLSAIKLGAKIIHRDINKAGLVDILGASGAENVQGEVQQKLDLFANEKLKAALRARDIVAGIASEEEDEIVVFEGCEHAKYVVLMDPLDGSSNIDVNVSVGTIFSIYRRVTPVGTPVTEEDFLQPGNKQVAAGYVVYGSSTMLVYTTGCGVHAFTYDPSLGVFCLCQERMRFPEKGNTYSINEGNYIKFPQGVKKYIKYCQEEDKATQRPYTSRYIGSLVADFHRNLLKGGIYLYPSTASHPEGKLRLLYECNPMAFLAEQAGGKASDGKERILDIIPESLHQRRSFFVGNNHMVEDVENFIKAFPDA
Functional annotations
Enzyme classification and Gene Ontology terms linked to this protein.
1 EC
11 GO
Subcellular localization
- Localization
- Cytoplasmic
Enzyme Commission (EC)
1Gene Ontology (GO)
11- GO:0042578 Catalysis of the reaction: RPO-R' + H2O = RPOOH + R'H. This reaction is the hydrolysis of any phosphoric ester bond, any ester formed from orthophosphoric acid, O=P(OH)3.
- GO:0016791 Catalysis of the hydrolysis of a phosphoric monoester, releasing a phosphate.
- GO:0005975 The chemical reactions and pathways involving carbohydrates, any of a group of organic compounds based of the general formula Cx(H2O)y.
- GO:0042132 Catalysis of the reaction: D-fructose 1,6-bisphosphate + H2O = D-fructose 6-phosphate + phosphate.
- GO:0005829 The part of the cytoplasm that does not contain organelles but which does contain other particulate matter, such as protein complexes.
- GO:0000287 Binding to a magnesium (Mg) ion.
- GO:0030388 The chemical reactions and pathways involving fructose 1,6-bisphosphate, also known as FBP. The D enantiomer is a metabolic intermediate in glycolysis and gluconeogenesis.
- GO:0006002 The chemical reactions and pathways involving fructose 6-phosphate, also known as F6P. The D-enantiomer is an important intermediate in glycolysis, gluconeogenesis, and fructose metabolism.
- GO:0006000 The chemical reactions and pathways involving fructose, the ketohexose arabino-2-hexulose. Fructose exists in a open chain form or as a ring compound. D-fructose is the sweetest of the sugars and is found free in a large number of fruits and honey.
- GO:0006094 The formation of glucose from noncarbohydrate precursors, such as pyruvate, amino acids and glycerol.
- GO:0005986 The chemical reactions and pathways resulting in the formation of sucrose, the disaccharide fructofuranosyl-glucopyranoside.
Sequence domains and features
Domain and signature matches imported from InterPro and related databases.
33 records
Show feature table
| Start | End | DB | Term | Name |
|---|---|---|---|---|
| 8 | 326 | CDD | cd00354 | FBPase |
| 8 | 326 | InterPro | IPR000146 | Fructose-1,6-bisphosphatase class 1 |
| 2 | 326 | SUPERFAMILY | SSF56655 | Carbohydrate phosphatase |
| 2 | 328 | Hamap | MF_01855 | Fructose-1,6-bisphosphatase class 1 [fbp]. |
| 2 | 328 | InterPro | IPR000146 | Fructose-1,6-bisphosphatase class 1 |
| 1 | 193 | FunFam | G3DSA:3.30.540.10:FF:000002 | Fructose-1,6-bisphosphatase class 1 |
| 195 | 332 | Gene3D | G3DSA:3.40.190.80 | - |
| 268 | 280 | ProSitePatterns | PS00124 | Fructose-1-6-bisphosphatase active site. |
| 268 | 280 | InterPro | IPR020548 | Fructose-1,6-bisphosphatase, active site |
| 1 | 330 | PIRSF | PIRSF000904 | FBPtase_SBPase |
| 1 | 330 | InterPro | IPR000146 | Fructose-1,6-bisphosphatase class 1 |
| 177 | 200 | PRINTS | PR00115 | Fructose-1,6-bisphosphatase signature |
| 177 | 200 | InterPro | IPR028343 | Fructose-1,6-bisphosphatase |
| 302 | 327 | PRINTS | PR00115 | Fructose-1,6-bisphosphatase signature |
| 302 | 327 | InterPro | IPR028343 | Fructose-1,6-bisphosphatase |
| 27 | 54 | PRINTS | PR00115 | Fructose-1,6-bisphosphatase signature |
| 27 | 54 | InterPro | IPR028343 | Fructose-1,6-bisphosphatase |
| 64 | 90 | PRINTS | PR00115 | Fructose-1,6-bisphosphatase signature |
| 64 | 90 | InterPro | IPR028343 | Fructose-1,6-bisphosphatase |
| 146 | 169 | PRINTS | PR00115 | Fructose-1,6-bisphosphatase signature |
| 146 | 169 | InterPro | IPR028343 | Fructose-1,6-bisphosphatase |
| 203 | 230 | PRINTS | PR00115 | Fructose-1,6-bisphosphatase signature |
| 203 | 230 | InterPro | IPR028343 | Fructose-1,6-bisphosphatase |
| 2 | 192 | Pfam | PF00316 | Fructose-1-6-bisphosphatase, N-terminal domain |
| 2 | 192 | InterPro | IPR033391 | Fructose-1-6-bisphosphatase class I, N-terminal |
| 1 | 330 | PIRSF | PIRSF500210 | FBPtase |
| 1 | 330 | InterPro | IPR028343 | Fructose-1,6-bisphosphatase |
| 195 | 330 | FunFam | G3DSA:3.40.190.80:FF:000001 | Fructose-1,6-bisphosphatase class 1 |
| 1 | 327 | PANTHER | PTHR11556 | FRUCTOSE-1,6-BISPHOSPHATASE-RELATED |
| 1 | 327 | InterPro | IPR000146 | Fructose-1,6-bisphosphatase class 1 |
| 197 | 326 | Pfam | PF18913 | Fructose-1-6-bisphosphatase, C-terminal domain |
| 197 | 326 | InterPro | IPR044015 | Fructose-1-6-bisphosphatase class 1, C-terminal |
| 1 | 193 | Gene3D | G3DSA:3.30.540.10 | - |
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
0.924
Surrounding area
Pocket 2
P2Rank #2
0.079
Surrounding area
Pocket 3
P2Rank #3
0.067
Surrounding area
Pocket 4
P2Rank #4
0.029
Surrounding area
Pocket 5
P2Rank #5
0.016
Likely same site as FPocket 9
0.5 Å
5 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 #7
0.227
Surrounding area
Pocket 2
FPocket #9
0.218
Likely same site as P2Rank 5
0.5 Å
5 shared residues
100% of smaller site
Show in viewer
Surrounding area
Residue sets
UniProt: Binding site:110-110
UniProt: Binding site:112-112
UniProt: Binding site:113-113
UniProt: Binding site:113-116
UniProt: Binding site:206-206
UniProt: Binding site:239-239
UniProt: Binding site:257-259
UniProt: Binding site:269-269
UniProt: Binding site:275-275
UniProt: Binding site:89-89
Binding pockets · P2Rank
Druggability (P2Rank): high ≥ 0.5 · medium 0.2–0.49 · low < 0.2
Pocket 1
P2Rank #1
0.915
Surrounding area
Pocket 2
P2Rank #2
0.057
Surrounding area
Pocket 3
P2Rank #3
0.036
Surrounding area
Pocket 4
P2Rank #4
0.029
Surrounding area
Pocket 5
P2Rank #5
0.026
Surrounding area
Residue sets
UniProt: Binding site:110-110
UniProt: Binding site:112-112
UniProt: Binding site:113-113
UniProt: Binding site:113-116
UniProt: Binding site:206-206
UniProt: Binding site:239-239
UniProt: Binding site:257-259
UniProt: Binding site:269-269
UniProt: Binding site:275-275
UniProt: Binding site:89-89
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_A0A0H3GMG0
|
AlphaFold DB | — | — | full sequence | — | Viewing |
|
ColabFold
VK055_2839
|
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.
185 records
Chemistry signal
Structural and bioactivity evidence are both available for this target.
Direct evidence
0
same-protein records
Transferred evidence
135
records from similar proteins
Structural ligands
35
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 |
|---|---|---|---|---|---|---|
| 2C1 RCSB PDB | P09467 | 506.4 Da LogP 2.66 TPSA 138.5 | 1 viol. | ✓ Clean |
Cc1cc(sc1CCOC)S(=O)(=O)NC(=O)Nc2cc(cc(n2)NC(=O)…
|
|
| 2T0 RCSB PDB | P09467 | 298.3 Da LogP 1.96 TPSA 105.7 | ✓ Ro5 | ✓ Clean |
c1cc2c(cc1OP(=O)(O)O)-c3c(sc(n3)N)CC2
|
|
| 2T4 RCSB PDB | P09467 | 298.3 Da LogP 1.81 TPSA 105.7 | ✓ Ro5 | ✓ Clean |
c1cc2c(c(c1)OCP(=O)(O)O)-c3c(sc(n3)N)C2
|
|
| 2T5 RCSB PDB | P09467 | 283.2 Da LogP 2.23 TPSA 79.7 | ✓ Ro5 | ✓ Clean |
c1cc2c(c(c1)OCP(=O)(O)O)-c3c(scn3)C2
|
|
| 2T6 RCSB PDB | P09467 | 326.3 Da LogP 1.33 TPSA 122.7 | ✓ Ro5 | ✓ Clean |
c1cc(c-2c(c1C(=O)N)Cc3c2ncs3)OCP(=O)(O)O
|
|
| 870 RCSB PDB | P09467 | 464.3 Da LogP 5.19 TPSA 107.5 | 1 viol. | ✓ Clean |
COc1cc(c2c(c1)nc(o2)NS(=O)(=O)c3cc(ccc3Cl)Cl)c4…
|
|
| 93S RCSB PDB | P09467 | 567.5 Da LogP 2.47 TPSA 159.8 | 1 viol. | ✓ Clean |
c1cc(cc(c1)Cl)S(=O)(=O)NC(=O)NCCCOCCCNC(=O)NS(=…
|
|
| 93V RCSB PDB | P09467 | 262.2 Da LogP 2.35 TPSA 97.0 | ✓ Ro5 | ✓ Clean |
COc1ccc(cc1)c2c(c(co2)C(=O)O)C(=O)O
|
|
| 93Y RCSB PDB | P09467 | 551.5 Da LogP 3.23 TPSA 150.5 | 1 viol. | ✓ Clean |
c1cc(cc(c1)Cl)S(=O)(=O)NC(=O)NCCCCCCNC(=O)NS(=O…
|
|
| 94G RCSB PDB | P09467 | 390.6 Da LogP 3.01 TPSA 88.2 | ✓ Ro5 | ✓ Clean |
c1cc(ccc1S(=O)(=O)NC(=O)Nc2cc(ccn2)Br)Cl
|
|
| 94J RCSB PDB | P09467 | 537.4 Da LogP 2.84 TPSA 150.5 | 1 viol. | ✓ Clean |
c1cc(cc(c1)Cl)S(=O)(=O)NC(=O)NCCCCCNC(=O)NS(=O)…
|
|
| 94S RCSB PDB | P09467 | 448.4 Da LogP 3.62 TPSA 97.4 | ✓ Ro5 | ✓ Clean |
CC(C)Cc1cc(ccc1OC)S(=O)(=O)NC(=O)Nc2ncc(s2)Br
|
|
| 94V RCSB PDB | P09467 | 396.7 Da LogP 3.07 TPSA 88.2 | ✓ Ro5 | ✓ Clean |
c1ccc(c(c1)S(=O)(=O)NC(=O)Nc2ncc(s2)Br)Cl
|
|
| 94Y RCSB PDB | P09467 | 431.1 Da LogP 3.72 TPSA 88.2 | ✓ Ro5 | ✓ Clean |
c1cc(c(cc1S(=O)(=O)NC(=O)Nc2ncc(s2)Br)Cl)Cl
|
|
| 95D RCSB PDB | P09467 | 488.3 Da LogP 1.77 TPSA 145.4 | ✓ Ro5 | ✓ Clean |
Cn1cc(c2c1c(ccc2)OCC(=O)N)S(=O)(=O)NC(=O)Nc3ncc…
|
|
| 95G RCSB PDB | P09467 | 527.2 Da LogP 4.25 TPSA 115.2 | 1 viol. | ✓ Clean |
Cn1c(c(c(n1)Cl)Cl)Oc2ccc(cc2)S(=O)(=O)NC(=O)Nc3…
|
|
| 95J RCSB PDB | P09467 | 435.3 Da LogP 3.13 TPSA 114.2 | ✓ Ro5 | ✓ Clean |
c1cc(sc1c2ccon2)S(=O)(=O)NC(=O)Nc3ncc(s3)Br
|
|
| 95M RCSB PDB | P09467 | 424.4 Da LogP 3.68 TPSA 88.2 | ✓ Ro5 | ✓ Clean |
CC(C)Cc1ccc(s1)S(=O)(=O)NC(=O)Nc2ncc(s2)Br
|
|
| 95P RCSB PDB | P09467 | 481.6 Da LogP 3.89 TPSA 88.2 | ✓ Ro5 | ✓ Clean |
c1c(c(sc1S(=O)(=O)NC(=O)Nc2ncc(s2)Br)Cl)Br
|
|
| 95S RCSB PDB | P09467 | 440.4 Da LogP 2.97 TPSA 97.4 | ✓ Ro5 | ✓ Clean |
Cc1cc(sc1CCOC)S(=O)(=O)NC(=O)Nc2ncc(s2)Br
|
|
| 95V RCSB PDB | P09467 | 459.4 Da LogP 3.85 TPSA 101.0 | ✓ Ro5 | ✓ Clean |
Cc1nc(cs1)c2ccc(cc2)S(=O)(=O)NC(=O)Nc3ncc(s3)Br
|
|
| 95Y RCSB PDB | P09467 | 519.4 Da LogP 2.75 TPSA 109.9 | 1 viol. | ✓ Clean |
Cc1cc(sc1CCOC)S(=O)(=O)NC(=O)Nc2cc(cc(n2)N3CCOC…
|
|
| 967 RCSB PDB | P09467 | 418.3 Da LogP 3.63 TPSA 88.2 | ✓ Ro5 | ✓ Clean |
c1ccc2c(c1)c(cs2)S(=O)(=O)NC(=O)Nc3ncc(s3)Br
|
|
| 96A RCSB PDB | P09467 | 492.4 Da LogP 2.40 TPSA 152.5 | ✓ Ro5 | ✓ Clean |
Cc1cc(sc1CCOC)S(=O)(=O)NC(=O)Nc2cc(cc(n2)NC(=O)…
|
|
| 96D RCSB PDB | P09467 | 369.3 Da LogP 1.46 TPSA 134.1 | ✓ Ro5 | ✓ Clean |
c1cc(cc(c1)S(=O)(=O)NC(=O)Nc2cnc(cn2)C#N)OC(F)F
|
|
| 96J RCSB PDB | P09467 | 390.3 Da LogP 3.03 TPSA 88.2 | ✓ Ro5 | ✓ Clean |
Cc1cccc(c1)S(=O)(=O)NC(=O)Nc2c(c(ns2)C)Br
|
|
| A37 RCSB PDB | P09467 | 377.6 Da LogP 4.59 TPSA 72.2 | ✓ Ro5 | ✓ Clean |
c1cc2c(cc1Cl)nc(o2)NS(=O)(=O)c3cc(ccc3Cl)Cl
|
|
| A74 RCSB PDB | P09467 | 480.3 Da LogP 5.01 TPSA 103.5 | 1 viol. | ✓ Clean |
COc1ccc(cn1)c2cc(cc3c2oc(n3)NS(=O)(=O)c4cc(ccc4…
|
|
| EUF RCSB PDB | P09467 | 227.4 Da LogP 4.06 TPSA 12.9 | ✓ Ro5 | ✓ Clean |
CCSSc1nc2ccccc2s1
|
|
| FBP RCSB PDB | P09467 | 340.1 Da LogP -2.99 TPSA 203.4 | 1 viol. | ✓ Clean |
C([C@@H]1[C@H]([C@@H]([C@](O1)(COP(=O)(O)O)O)O)…
|
|
| GJO RCSB PDB | P09467 | 508.5 Da LogP 3.83 TPSA 160.5 | 1 viol. | ✓ Clean |
CC(=O)Nc1cccc(c1)c2ccc(c3c2cc([nH]3)C(=O)NS(=O)…
|
|
| RO5 RCSB PDB | P09467 | 390.3 Da LogP 2.98 TPSA 88.2 | ✓ Ro5 | ✓ Clean |
CCc1cccc(c1)S(=O)(=O)NC(=O)Nc2ncc(s2)Br
|
|
| RO8 RCSB PDB | P09467 | 396.7 Da LogP 2.49 TPSA 91.4 | ✓ Ro5 | ✓ Clean |
c1cc(cc(c1)Cl)S(=O)(=O)NC(=O)/N=C\2/NC=C(S2)Br
|
|
| TL RCSB PDB | P00636 | 204.4 Da LogP -0.38 TPSA 0.0 | ✓ Ro5 | ✓ Clean |
[Tl+]
|
|
| YCU RCSB PDB | P09467 | 457.5 Da LogP 1.91 TPSA 147.8 | ✓ Ro5 | ✓ Clean |
Cc1cc(sc1CCOC)S(=O)(=O)NC(=O)Nc2cc(cc(n2)NC(=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 |
|---|---|---|---|---|---|---|
| CHEMBL1173125 ChEMBL | P09467 | 9.00 ~1.0 nM | 524.5 Da LogP 2.43 TPSA 158.9 | 1 viol. | ✓ Clean |
CCOC(=O)[C@H](C)NP(=O)(COc1ccc(C(N)=O)c2c1-c1nc…
|
| CHEMBL1173126 ChEMBL | P09467 | 8.70 ~2.0 nM | 538.6 Da LogP 2.69 TPSA 144.9 | 1 viol. | ✓ Clean |
CCOC(=O)[C@H](C)NP(=O)(COc1ccc(C(=O)NC)c2c1-c1n…
|
| CHEMBL462979 ChEMBL | P09467 | 8.70 ~2.0 nM | 530.6 Da LogP 2.68 TPSA 150.5 | 1 viol. | ✓ Clean |
Cc1cccc(S(=O)(=O)NC(=O)NCc2ccc(CNC(=O)NS(=O)(=O…
|
| CHEMBL597891 ChEMBL | P09467 | 8.70 ~2.0 nM | 340.3 Da LogP 1.59 TPSA 108.8 | ✓ Ro5 | ✓ Clean |
CNC(=O)c1ccc(OCP(=O)(O)O)c2c1Cc1scnc1-2
|
| CHEMBL597692 ChEMBL | P09467 | 8.52 ~3.0 nM | 361.3 Da LogP 2.69 TPSA 105.4 | ✓ Ro5 | ✓ Clean |
O=P(O)(O)COc1ccc(-c2cncnc2)c2c1-c1ncsc1C2
|
| CHEMBL457189 ChEMBL | P09467 | 8.40 ~4.0 nM | 565.5 Da LogP 3.62 TPSA 150.5 | 1 viol. | ✓ Clean |
O=C(NCCCCCCCNC(=O)NS(=O)(=O)c1cccc(Cl)c1)NS(=O)…
|
| CHEMBL462978 ChEMBL | P09467 | 8.40 ~4.0 nM | 571.5 Da LogP 3.37 TPSA 150.5 | 1 viol. | ✓ Clean |
O=C(NCc1ccc(CNC(=O)NS(=O)(=O)c2cccc(Cl)c2)cc1)N…
|
| CHEMBL457400 ChEMBL | P09467 | 8.30 ~5.0 nM | 524.7 Da LogP 2.93 TPSA 150.5 | 1 viol. | ✓ Clean |
Cc1cccc(S(=O)(=O)NC(=O)NCCCCCCCNC(=O)NS(=O)(=O)…
|
| CHEMBL463183 ChEMBL | P09467 | 8.22 ~6.0 nM | 530.6 Da LogP 2.68 TPSA 150.5 | 1 viol. | ✓ Clean |
Cc1cccc(S(=O)(=O)NC(=O)NCc2cccc(CNC(=O)NS(=O)(=…
|
| CHEMBL1173572 ChEMBL | P09467 | 8.10 ~7.9 nM | 495.5 Da LogP 3.63 TPSA 115.9 | ✓ Ro5 | ✓ Clean |
CCOC(=O)[C@H](C)NP(=O)(COc1ccc(C)c2c1-c1ncsc1C2…
|
| CHEMBL515042 ChEMBL | P09467 | 8.10 ~7.9 nM | 538.7 Da LogP 3.32 TPSA 150.5 | 1 viol. | ✓ Clean |
Cc1cccc(S(=O)(=O)NC(=O)NCCCCCCCCNC(=O)NS(=O)(=O…
|
| CHEMBL597282 ChEMBL | P09467 | 8.10 ~7.9 nM | 297.3 Da LogP 2.54 TPSA 79.7 | ✓ Ro5 | ✓ Clean |
Cc1ccc(OCP(=O)(O)O)c2c1Cc1scnc1-2
|
| CHEMBL597484 ChEMBL | P09467 | 8.10 ~7.9 nM | 317.7 Da LogP 2.88 TPSA 79.7 | ✓ Ro5 | ✓ Clean |
O=P(O)(O)COc1ccc(Cl)c2c1-c1ncsc1C2
|
| CHEMBL592639 ChEMBL | P09467 | 8.05 ~8.9 nM | 319.2 Da LogP 2.51 TPSA 79.7 | ✓ Ro5 | ✓ Clean |
O=P(O)(O)COc1cc(F)c(F)c2c1-c1ncsc1C2
|
| CHEMBL597691 ChEMBL | P09467 | 8.05 ~8.9 nM | 360.3 Da LogP 3.29 TPSA 92.5 | ✓ Ro5 | ✓ Clean |
O=P(O)(O)COc1ccc(-c2cccnc2)c2c1-c1ncsc1C2
|
| CHEMBL605956 ChEMBL | P09467 | 8.05 ~8.9 nM | 360.3 Da LogP 3.29 TPSA 92.5 | ✓ Ro5 | ✓ Clean |
O=P(O)(O)COc1ccc(-c2ccncc2)c2c1-c1ncsc1C2
|
| 94D ChEMBL | P09467 | 8.00 ~10.0 nM | 302.3 Da LogP 1.99 TPSA 109.6 | ✓ Ro5 | ✓ Clean |
CC(C)Cc1c(nc(s1)N)c2ccc(o2)P(=O)(O)O
|
| CHEMBL1096789 ChEMBL | P09467 | 8.00 ~10.0 nM | 509.6 Da LogP 3.94 TPSA 115.9 | 1 viol. | ✓ Clean |
CCOC(=O)[C@H](C)NP(=O)(COc1cc(C)c(C)c2c1-c1ncsc…
|
| CHEMBL1172935 ChEMBL | P09467 | 8.00 ~10.0 nM | 537.6 Da LogP 4.72 TPSA 115.8 | 1 viol. | ✓ Clean |
Cc1cc(OCP(=O)(N[C@@H](C)C(=O)OC(C)C)N[C@@H](C)C…
|
| CHEMBL1172936 ChEMBL | P09467 | 8.00 ~10.0 nM | 481.5 Da LogP 3.17 TPSA 115.9 | ✓ Ro5 | ✓ Clean |
CCOC(=O)CNP(=O)(COc1cc(C)c(C)c2c1-c1ncsc1C2)NCC…
|
| CHEMBL1650184 ChEMBL | P09467 | 8.00 ~10.0 nM | 328.3 Da LogP 2.84 TPSA 109.6 | ✓ Ro5 | ✓ Clean |
Nc1nc(-c2ccc(P(=O)(O)O)o2)c(C2CCCCC2)s1
|
| CHEMBL259771 ChEMBL | P09467 | 8.00 ~10.0 nM | 500.6 Da LogP 3.08 TPSA 145.8 | 1 viol. | ✓ Clean |
CCOC(=O)[C@H](C)NP(=O)(N[C@@H](C)C(=O)OCC)c1ccc…
|
| CHEMBL515524 ChEMBL | P09467 | 8.00 ~10.0 nM | 587.6 Da LogP 3.05 TPSA 150.5 | 1 viol. | ✓ Clean |
O=C(NCCSSCCNC(=O)NS(=O)(=O)c1cccc(Cl)c1)NS(=O)(…
|
| CHEMBL609616 ChEMBL | P09467 | 8.00 ~10.0 nM | 311.3 Da LogP 2.85 TPSA 79.7 | ✓ Ro5 | ✓ Clean |
Cc1cc(OCP(=O)(O)O)c2c(c1C)Cc1scnc1-2
|
| CHEMBL1173571 ChEMBL | P09467 | 7.96 ~11.0 nM | 594.7 Da LogP 4.10 TPSA 144.9 | 1 viol. | ✓ Clean |
CCOC(=O)[C@H](C)NP(=O)(COc1ccc(C(=O)NCC(C)(C)C)…
|
| CHEMBL1173636 ChEMBL | P09467 | 7.96 ~11.0 nM | 509.6 Da LogP 3.89 TPSA 115.9 | 1 viol. | ✓ Clean |
CCOC(=O)[C@H](C)NP(=O)(COc1ccc(CC)c2c1-c1ncsc1C…
|
| CHEMBL5271686 ChEMBL | P09467 | 7.96 ~11.0 nM | 344.3 Da LogP 2.41 TPSA 126.7 | ✓ Ro5 | ✓ Clean |
CCCC(C)C(=O)c1sc(N)nc1-c1ccc(P(=O)(O)O)o1
|
| CHEMBL592391 ChEMBL | P09467 | 7.96 ~11.0 nM | 311.3 Da LogP 2.79 TPSA 79.7 | ✓ Ro5 | ✓ Clean |
CCc1ccc(OCP(=O)(O)O)c2c1Cc1scnc1-2
|
| CHEMBL1650181 ChEMBL | P09467 | 7.92 ~12.0 nM | 316.3 Da LogP 2.38 TPSA 109.6 | ✓ Ro5 | ✓ Clean |
CC(C)(C)Cc1sc(N)nc1-c1ccc(P(=O)(O)O)o1
|
| CHEMBL1650209 ChEMBL | P09467 | 7.92 ~12.0 nM | 372.3 Da LogP 3.61 TPSA 109.6 | ✓ Ro5 | ✓ Clean |
Nc1nc(-c2ccc(P(=O)(O)O)o2)c(-c2ccc3ccccc3c2)s1
|
| CHEMBL456154 ChEMBL | P09467 | 7.92 ~12.0 nM | 506.6 Da LogP 1.76 TPSA 150.5 | 1 viol. | ✓ Clean |
Cc1cccc(S(=O)(=O)NC(=O)NCCC#CCCNC(=O)NS(=O)(=O)…
|
| CHEMBL456978 ChEMBL | P09467 | 7.92 ~12.0 nM | 510.6 Da LogP 2.54 TPSA 150.5 | 1 viol. | ✓ Clean |
Cc1cccc(S(=O)(=O)NC(=O)NCCCCCCNC(=O)NS(=O)(=O)c…
|
| CHEMBL458056 ChEMBL | P09467 | 7.92 ~12.0 nM | 546.7 Da LogP 2.36 TPSA 150.5 | 1 viol. | ✓ Clean |
Cc1cccc(S(=O)(=O)NC(=O)NCCSSCCNC(=O)NS(=O)(=O)c…
|
| CHEMBL1650205 ChEMBL | P09467 | 7.89 ~12.9 nM | 356.7 Da LogP 3.11 TPSA 109.6 | ✓ Ro5 | ✓ Clean |
Nc1nc(-c2ccc(P(=O)(O)O)o2)c(-c2ccc(Cl)cc2)s1
|
| CHEMBL1650203 ChEMBL | P09467 | 7.85 ~14.1 nM | 380.3 Da LogP 2.24 TPSA 135.9 | ✓ Ro5 | ✓ Clean |
COC(=O)c1ccc(-c2sc(N)nc2-c2ccc(P(=O)(O)O)o2)cc1
|
| CHEMBL456564 ChEMBL | P09467 | 7.85 ~14.1 nM | 549.5 Da LogP 3.01 TPSA 150.5 | 1 viol. | ✓ Clean |
O=C(NCC/C=C/CCNC(=O)NS(=O)(=O)c1cccc(Cl)c1)NS(=…
|
| CHEMBL501816 ChEMBL | P09467 | 7.85 ~14.1 nM | 318.2 Da LogP 0.96 TPSA 135.9 | ✓ Ro5 | ✓ Clean |
CCOC(=O)c1sc(N)nc1-c1ccc(P(=O)(O)O)o1
|
| CHEMBL504104 ChEMBL | P09467 | 7.85 ~14.1 nM | 322.3 Da LogP 2.46 TPSA 109.6 | ✓ Ro5 | ✓ Clean |
Nc1nc(-c2ccc(P(=O)(O)O)o2)c(-c2ccccc2)s1
|
| CHEMBL1650198 ChEMBL | P09467 | 7.82 ~15.1 nM | 380.3 Da LogP 2.15 TPSA 135.9 | ✓ Ro5 | ✓ Clean |
Nc1nc(-c2ccc(P(=O)(O)O)o2)c(C(=O)OCc2ccccc2)s1
|
| CHEMBL597483 ChEMBL | P09467 | 7.82 ~15.1 nM | 301.2 Da LogP 2.37 TPSA 79.7 | ✓ Ro5 | ✓ Clean |
O=P(O)(O)COc1ccc(F)c2c1-c1ncsc1C2
|
| CHEMBL1649590 ChEMBL | P09467 | 7.80 ~15.8 nM | 331.3 Da LogP 0.62 TPSA 122.0 | ✓ Ro5 | ✓ Clean |
Nc1nc(-c2ccc(P(=O)(O)O)o2)c(N2CCOCC2)s1
|
| CHEMBL1650204 ChEMBL | P09467 | 7.80 ~15.8 nM | 340.3 Da LogP 2.59 TPSA 109.6 | ✓ Ro5 | ✓ Clean |
Nc1nc(-c2ccc(P(=O)(O)O)o2)c(-c2ccc(F)cc2)s1
|
| CHEMBL456155 ChEMBL | P09467 | 7.80 ~15.8 nM | 577.5 Da LogP 3.48 TPSA 150.5 | 1 viol. | ✓ Clean |
O=C(NC[C@H]1CC[C@H](CNC(=O)NS(=O)(=O)c2cccc(Cl)…
|
| CHEMBL509861 ChEMBL | P09467 | 7.80 ~15.8 nM | 320.3 Da LogP 2.29 TPSA 109.6 | ✓ Ro5 | ✓ Clean |
CCCSc1sc(N)nc1-c1ccc(P(=O)(O)O)o1
|
| CHEMBL456563 ChEMBL | P09467 | 7.77 ~17.0 nM | 579.5 Da LogP 4.01 TPSA 150.5 | 1 viol. | ✓ Clean |
O=C(NCCCCCCCCNC(=O)NS(=O)(=O)c1cccc(Cl)c1)NS(=O…
|
| CHEMBL1650186 ChEMBL | P09467 | 7.75 ~17.8 nM | 328.3 Da LogP 2.52 TPSA 109.6 | ✓ Ro5 | ✓ Clean |
Nc1nc(-c2ccc(P(=O)(O)O)o2)c(CC2CCCC2)s1
|
| CHEMBL514722 ChEMBL | P09467 | 7.75 ~17.8 nM | 514.7 Da LogP 1.71 TPSA 150.5 | 1 viol. | ✓ Clean |
Cc1cccc(S(=O)(=O)NC(=O)NCCSCCNC(=O)NS(=O)(=O)c2…
|
| CHEMBL1650182 ChEMBL | P09467 | 7.72 ~19.1 nM | 300.3 Da LogP 2.06 TPSA 109.6 | ✓ Ro5 | ✓ Clean |
Nc1nc(-c2ccc(P(=O)(O)O)o2)c(C2CCC2)s1
|
| CHEMBL1650185 ChEMBL | P09467 | 7.70 ~20.0 nM | 300.3 Da LogP 1.74 TPSA 109.6 | ✓ Ro5 | ✓ Clean |
Nc1nc(-c2ccc(P(=O)(O)O)o2)c(CC2CC2)s1
|
| CHEMBL1650179 ChEMBL | P09467 | 7.68 ~20.9 nM | 368.4 Da LogP 3.18 TPSA 109.6 | ✓ Ro5 | ✓ Clean |
CSc1ccc(-c2sc(N)nc2-c2ccc(P(=O)(O)O)o2)cc1
|
| CHEMBL1650183 ChEMBL | P09467 | 7.68 ~20.9 nM | 314.3 Da LogP 2.45 TPSA 109.6 | ✓ Ro5 | ✓ Clean |
Nc1nc(-c2ccc(P(=O)(O)O)o2)c(C2CCCC2)s1
|
| CHEMBL1650201 ChEMBL | P09467 | 7.68 ~20.9 nM | 352.3 Da LogP 2.46 TPSA 118.8 | ✓ Ro5 | ✓ Clean |
COc1cccc(-c2sc(N)nc2-c2ccc(P(=O)(O)O)o2)c1
|
| CHEMBL1650178 ChEMBL | P09467 | 7.66 ~21.9 nM | 352.3 Da LogP 2.46 TPSA 118.8 | ✓ Ro5 | ✓ Clean |
COc1ccc(-c2sc(N)nc2-c2ccc(P(=O)(O)O)o2)cc1
|
| CHEMBL456321 ChEMBL | P09467 | 7.66 ~21.9 nM | 496.6 Da LogP 2.15 TPSA 150.5 | ✓ Ro5 | ✓ Clean |
Cc1cccc(S(=O)(=O)NC(=O)NCCCCCNC(=O)NS(=O)(=O)c2…
|
| CHEMBL572208 ChEMBL | P09467 | 7.66 ~21.9 nM | 312.3 Da LogP 2.35 TPSA 105.7 | ✓ Ro5 | ✓ Clean |
Nc1nc2c(s1)CCCc1ccc(OP(=O)(O)O)cc1-2
|
| CHEMBL1650194 ChEMBL | P09467 | 7.62 ~24.0 nM | 320.3 Da LogP 2.29 TPSA 109.6 | ✓ Ro5 | ✓ Clean |
CC(C)Sc1sc(N)nc1-c1ccc(P(=O)(O)O)o1
|
| CHEMBL1650195 ChEMBL | P09467 | 7.62 ~24.0 nM | 334.4 Da LogP 2.68 TPSA 109.6 | ✓ Ro5 | ✓ Clean |
CC(C)(C)Sc1sc(N)nc1-c1ccc(P(=O)(O)O)o1
|
| CHEMBL4784789 ChEMBL | P09467 | 7.62 ~24.0 nM | 330.3 Da LogP 2.02 TPSA 126.7 | ✓ Ro5 | ✓ Clean |
CC(C)(C)C(=O)c1sc(N)nc1-c1ccc(P(=O)(O)O)o1
|
| CHEMBL4755209 ChEMBL | P09467 | 7.57 ~26.9 nM | 501.0 Da LogP 4.11 TPSA 111.6 | 1 viol. | ✓ Clean |
COc1ccc(S(=O)(=O)NC(=O)c2nc3c(Nc4cccc(OC)c4)ccc…
|
| CHEMBL1649997 ChEMBL | P09467 | 7.55 ~28.2 nM | 288.3 Da LogP 1.91 TPSA 109.6 | ✓ Ro5 | ✓ Clean |
CC(C)c1sc(N)nc1-c1ccc(P(=O)(O)O)o1
|
| CHEMBL455930 ChEMBL | P09467 | 7.55 ~28.2 nM | 508.6 Da LogP 2.32 TPSA 150.5 | 1 viol. | ✓ Clean |
Cc1cccc(S(=O)(=O)NC(=O)NCC/C=C/CCNC(=O)NS(=O)(=…
|
| CHEMBL606385 ChEMBL | P09467 | 7.55 ~28.2 nM | 359.3 Da LogP 3.90 TPSA 79.7 | ✓ Ro5 | ✓ Clean |
O=P(O)(O)COc1ccc(-c2ccccc2)c2c1-c1ncsc1C2
|
| CHEMBL4759496 ChEMBL | P09467 | 7.54 ~28.8 nM | 522.0 Da LogP 2.50 TPSA 100.7 | 1 viol. | ✓ Clean |
COc1ccc(S(=O)(=O)[N-]C(=O)c2cc3c(Nc4cccc(OC)c4)…
|
| CHEMBL1649996 ChEMBL | P09467 | 7.52 ~30.2 nM | 288.3 Da LogP 1.74 TPSA 109.6 | ✓ Ro5 | ✓ Clean |
CCCc1sc(N)nc1-c1ccc(P(=O)(O)O)o1
|
| CHEMBL3218207 ChEMBL | P09467 | 7.52 ~30.2 nM | 318.2 Da LogP 1.21 TPSA 139.8 | ✓ Ro5 | ✓ Clean |
CCSC(=O)c1oc(N)nc1-c1ccc(P(=O)(O)O)o1
|
| CHEMBL590111 ChEMBL | P09467 | 7.52 ~30.2 nM | 477.4 Da LogP 3.99 TPSA 101.0 | ✓ Ro5 | ✓ Clean |
Cc1cc(S(=O)(=O)NC(=O)Nc2ncc(Br)s2)sc1-c1ccc(F)n…
|
| CHEMBL590359 ChEMBL | P09467 | 7.52 ~30.2 nM | 438.4 Da LogP 3.98 TPSA 88.2 | ✓ Ro5 | ✓ Clean |
Cc1cc(S(=O)(=O)NC(=O)Nc2ncc(Br)s2)sc1CC(C)C
|
| CHEMBL1650206 ChEMBL | P09467 | 7.50 ~31.6 nM | 364.3 Da LogP 2.66 TPSA 126.7 | ✓ Ro5 | ✓ Clean |
CC(=O)c1ccc(-c2sc(N)nc2-c2ccc(P(=O)(O)O)o2)cc1
|
| CHEMBL1650193 ChEMBL | P09467 | 7.48 ~33.1 nM | 306.3 Da LogP 1.90 TPSA 109.6 | ✓ Ro5 | ✓ Clean |
CCSc1sc(N)nc1-c1ccc(P(=O)(O)O)o1
|
| CHEMBL1650208 ChEMBL | P09467 | 7.47 ~33.9 nM | 398.4 Da LogP 4.12 TPSA 109.6 | ✓ Ro5 | ✓ Clean |
Nc1nc(-c2ccc(P(=O)(O)O)o2)c(-c2ccc(-c3ccccc3)cc…
|
| CHEMBL3218224 ChEMBL | P09467 | 7.42 ~38.0 nM | 302.2 Da LogP 0.50 TPSA 149.0 | ✓ Ro5 | ✓ Clean |
CCOC(=O)c1oc(N)nc1-c1ccc(P(=O)(O)O)o1
|
| CHEMBL1650210 ChEMBL | P09467 | 7.40 ~39.8 nM | 312.2 Da LogP 2.05 TPSA 122.7 | ✓ Ro5 | ✓ Clean |
Nc1nc(-c2ccc(P(=O)(O)O)o2)c(-c2ccco2)s1
|
| CHEMBL3218436 ChEMBL | P09467 | 7.40 ~39.8 nM | 316.2 Da LogP 0.88 TPSA 149.0 | ✓ Ro5 | ✓ Clean |
CC(C)OC(=O)c1oc(N)nc1-c1ccc(P(=O)(O)O)o1
|
| CHEMBL4784745 ChEMBL | P09467 | 7.40 ~39.8 nM | 510.5 Da LogP 3.97 TPSA 141.8 | 1 viol. | ✓ Clean |
COc1ccc(S(=O)(=O)NC(=O)c2cc3c(Nc4cccc(OC)c4)ccc…
|
| CHEMBL589863 ChEMBL | P09467 | 7.40 ~39.8 nM | 454.4 Da LogP 3.36 TPSA 97.4 | ✓ Ro5 | ✓ Clean |
COCCCc1sc(S(=O)(=O)NC(=O)Nc2ncc(Br)s2)cc1C
|
| CHEMBL590597 ChEMBL | P09467 | 7.40 ~39.8 nM | 502.4 Da LogP 4.77 TPSA 97.4 | 1 viol. | ✓ Clean |
COc1ccc(-c2sc(S(=O)(=O)NC(=O)Nc3ncc(Br)s3)cc2C)…
|
| CHEMBL591317 ChEMBL | P09467 | 7.40 ~39.8 nM | 462.0 Da LogP 3.37 TPSA 117.6 | ✓ Ro5 | ✓ Clean |
COc1ccc(Cl)c2sc(NC(=O)NS(=O)(=O)c3cc(C)c(CCO)s3…
|
| CHEMBL603871 ChEMBL | P09467 | 7.40 ~39.8 nM | 360.3 Da LogP 3.29 TPSA 92.5 | ✓ Ro5 | ✓ Clean |
O=P(O)(O)COc1ccc(-c2ccccn2)c2c1-c1ncsc1C2
|
| CHEMBL1650207 ChEMBL | P09467 | 7.39 ~40.7 nM | 400.4 Da LogP 1.86 TPSA 143.7 | ✓ Ro5 | ✓ Clean |
CS(=O)(=O)c1ccc(-c2sc(N)nc2-c2ccc(P(=O)(O)O)o2)…
|
| CHEMBL1650200 ChEMBL | P09467 | 7.37 ~42.7 nM | 352.3 Da LogP 2.46 TPSA 118.8 | ✓ Ro5 | ✓ Clean |
COc1ccccc1-c1sc(N)nc1-c1ccc(P(=O)(O)O)o1
|
| CHEMBL1650211 ChEMBL | P09467 | 7.36 ~43.7 nM | 328.3 Da LogP 2.52 TPSA 109.6 | ✓ Ro5 | ✓ Clean |
Nc1nc(-c2ccc(P(=O)(O)O)o2)c(-c2cccs2)s1
|
| CHEMBL568686 ChEMBL | P09467 | 7.33 ~46.8 nM | 332.3 Da LogP 2.72 TPSA 96.4 | ✓ Ro5 | ✓ Clean |
Nc1nc2c(s1)CCc1ccc(C(F)(F)P(=O)(O)O)cc1-2
|
| CHEMBL1650191 ChEMBL | P09467 | 7.30 ~50.1 nM | 325.1 Da LogP 1.55 TPSA 109.6 | ✓ Ro5 | ✓ Clean |
Nc1nc(-c2ccc(P(=O)(O)O)o2)c(Br)s1
|
| CHEMBL590839 ChEMBL | P09467 | 7.30 ~50.1 nM | 432.3 Da LogP 3.94 TPSA 88.2 | ✓ Ro5 | ✓ Clean |
Cc1ccc2sc(S(=O)(=O)NC(=O)Nc3ncc(Br)s3)cc2c1
|
| CHEMBL601691 ChEMBL | P09467 | 7.30 ~50.1 nM | 503.4 Da LogP 4.16 TPSA 110.3 | 1 viol. | ✓ Clean |
COc1cc(C)c(-c2sc(S(=O)(=O)NC(=O)Nc3ncc(Br)s3)cc…
|
| EW0 ChEMBL | P09467 | 7.28 ~52.5 nM | 500.0 Da LogP 4.71 TPSA 98.7 | ✓ Ro5 | ✓ Clean |
Cn1c(cc2c1c(ccc2Nc3cccc(c3)OC)Cl)C(=O)NS(=O)(=O…
|
| CHEMBL570326 ChEMBL | P09467 | 7.26 ~55.0 nM | 438.4 Da LogP 2.97 TPSA 117.8 | ✓ Ro5 | ✓ Clean |
CC(C)Cn1c(-c2ccc(P(=O)(O)O)o2)nc2c(N)c(F)cc(CCC…
|
| CHEMBL570790 ChEMBL | P09467 | 7.26 ~55.0 nM | 381.3 Da LogP 3.04 TPSA 114.5 | ✓ Ro5 | ✓ Clean |
CCc1cc(F)c(N)c2nc(-c3ccc(P(=O)(O)O)o3)n(CC(C)C)…
|
| CHEMBL4762728 ChEMBL | P09467 | 7.25 ~56.2 nM | 495.0 Da LogP 4.57 TPSA 113.2 | ✓ Ro5 | ✓ Clean |
COc1cccc(Nc2ccc(Cl)c3c2cc(C(=O)NS(=O)(=O)c2cccc…
|
| CHEMBL1650180 ChEMBL | P09467 | 7.24 ~57.5 nM | 328.2 Da LogP 1.89 TPSA 109.6 | ✓ Ro5 | ✓ Clean |
Nc1nc(-c2ccc(P(=O)(O)O)o2)c(CC(F)(F)F)s1
|
| CHEMBL1650187 ChEMBL | P09467 | 7.23 ~58.9 nM | 342.4 Da LogP 2.91 TPSA 109.6 | ✓ Ro5 | ✓ Clean |
Nc1nc(-c2ccc(P(=O)(O)O)o2)c(CC2CCCCC2)s1
|
| CHEMBL4750118 ChEMBL | P09467 | 7.23 ~58.9 nM | 537.6 Da LogP 3.92 TPSA 161.7 | 1 viol. | ✓ Clean |
COc1ccc(S(=O)(=O)NC(=O)c2cc3c(Nc4cccc(NC(C)=O)c…
|
| CHEMBL571017 ChEMBL | P09467 | 7.22 ~60.3 nM | 393.4 Da LogP 3.35 TPSA 114.5 | ✓ Ro5 | ✓ Clean |
CC(C)Cn1c(-c2ccc(P(=O)(O)O)o2)nc2c(N)c(F)cc(C3C…
|
| CHEMBL4763100 ChEMBL | P09467 | 7.20 ~63.1 nM | 540.6 Da LogP 3.97 TPSA 151.0 | 1 viol. | ✓ Clean |
COc1ccc(S(=O)(=O)NC(=O)c2cc3c(Nc4cc(OC)cc(OC)c4…
|
| CHEMBL4764972 ChEMBL | P09467 | 7.20 ~63.1 nM | 545.0 Da LogP 4.62 TPSA 141.8 | 1 viol. | ✓ Clean |
COc1ccc(S(=O)(=O)NC(=O)c2cc3c(Nc4ccc(Cl)c(OC)c4…
|
| CHEMBL3218223 ChEMBL | P09467 | 7.17 ~67.6 nM | 288.2 Da LogP 0.11 TPSA 149.0 | ✓ Ro5 | ✓ Clean |
COC(=O)c1oc(N)nc1-c1ccc(P(=O)(O)O)o1
|
| CHEMBL1650190 ChEMBL | P09467 | 7.16 ~69.2 nM | 280.6 Da LogP 1.44 TPSA 109.6 | ✓ Ro5 | ✓ Clean |
Nc1nc(-c2ccc(P(=O)(O)O)o2)c(Cl)s1
|
| CHEMBL4760200 ChEMBL | P09467 | 7.16 ~69.2 nM | 553.9 Da LogP 5.60 TPSA 98.7 | 2 viol. | ✓ Clean |
COc1cccc(Nc2ccc(Cl)c3c2cc(C(=O)NS(=O)(=O)c2ccc(…
|
| CHEMBL571872 ChEMBL | P09467 | 7.16 ~69.2 nM | 443.8 Da LogP 4.04 TPSA 114.5 | ✓ Ro5 | ✓ Clean |
CC(C)Cn1c(-c2ccc(P(=O)(O)O)o2)nc2c(N)c(F)cc(CCC…
|
| CHEMBL605615 ChEMBL | P09467 | 7.16 ~69.2 nM | 407.6 Da LogP 2.59 TPSA 108.4 | ✓ Ro5 | ✓ Clean |
CSc1sc(NC(=O)NS(=O)(=O)c2cc(C)c(CCO)s2)nc1C
|
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 |
|---|---|---|---|---|---|
| ZINC11680412 ZINC | 1.000 | 340.1 Da LogP -2.99 TPSA 203.4 | 1 viol. | ✓ Clean |
O=P(O)(O)OC[C@H]1O[C@](O)(COP(=O)(O)O)[C@H](O)[…
|
| ZINC11680415 ZINC | 1.000 | 340.1 Da LogP -2.99 TPSA 203.4 | 1 viol. | ✓ Clean |
O=P(O)(O)OC[C@H]1O[C@](O)(COP(=O)(O)O)[C@H](O)[…
|
| ZINC2939574 ZINC | 1.000 | 262.2 Da LogP 2.35 TPSA 97.0 | ✓ Ro5 | ✓ Clean |
COc1ccc(-c2occ(C(=O)O)c2C(=O)O)cc1
|
| ZINC36241914 ZINC | 1.000 | 377.6 Da LogP 4.59 TPSA 72.2 | ✓ Ro5 | ✓ Clean |
O=S(=O)(Nc1nc2cc(Cl)ccc2o1)c1cc(Cl)ccc1Cl
|
| ZINC3869914 ZINC | 1.000 | 340.1 Da LogP -2.99 TPSA 203.4 | 1 viol. | ✓ Clean |
O=P(O)(O)OC[C@H]1O[C@@](O)(COP(=O)(O)O)[C@@H](O…
|
| ZINC3869915 ZINC | 1.000 | 340.1 Da LogP -2.99 TPSA 203.4 | 1 viol. | ✓ Clean |
O=P(O)(O)OC[C@@H]1O[C@@](O)(COP(=O)(O)O)[C@@H](…
|
| ZINC3869916 ZINC | 1.000 | 340.1 Da LogP -2.99 TPSA 203.4 | 1 viol. | ✓ Clean |
O=P(O)(O)OC[C@H]1O[C@@](O)(COP(=O)(O)O)[C@@H](O…
|
| ZINC3869917 ZINC | 1.000 | 340.1 Da LogP -2.99 TPSA 203.4 | 1 viol. | ✓ Clean |
O=P(O)(O)OC[C@@H]1O[C@@](O)(COP(=O)(O)O)[C@@H](…
|
| ZINC4096694 ZINC | 1.000 | 340.1 Da LogP -2.99 TPSA 203.4 | 1 viol. | ✓ Clean |
O=P(O)(O)OC[C@H]1O[C@](O)(COP(=O)(O)O)[C@@H](O)…
|
| ZINC98175388 ZINC | 1.000 | 390.6 Da LogP 3.01 TPSA 88.2 | ✓ Ro5 | ✓ Clean |
O=C(Nc1cc(Br)ccn1)NS(=O)(=O)c1ccc(Cl)cc1
|
| ZINC1875324694 ZINC | 0.895 | 304.4 Da LogP 2.18 TPSA 75.3 | ✓ Ro5 | ✓ Clean |
Cc1cccc(S(=O)(=O)NC(=O)NCc2ccccc2)c1
|
| ZINC100351924 ZINC | 0.771 | 260.1 Da LogP -3.10 TPSA 156.9 | 1 viol. | ✓ Clean |
O=P(O)(O)OC[C@@H]1O[C@](O)(CO)[C@@H](O)[C@H]1O
|
| ZINC12504372 ZINC | 0.771 | 260.1 Da LogP -3.10 TPSA 156.9 | 1 viol. | ✓ Clean |
O=P(O)(O)OC[C@@H]1O[C@](O)(CO)[C@@H](O)[C@@H]1O
|
| ZINC138814335 ZINC | 0.771 | 260.1 Da LogP -3.10 TPSA 156.9 | 1 viol. | ✓ Clean |
O=P(O)(O)OC[C@H]1O[C@](O)(CO)[C@H](O)[C@H]1O
|
| ZINC1532531 ZINC | 0.771 | 260.1 Da LogP -3.10 TPSA 156.9 | 1 viol. | ✓ Clean |
O=P(O)(O)OC[C@@H]1O[C@](O)(CO)[C@H](O)[C@H]1O
|
| ZINC1532847 ZINC | 0.771 | 260.1 Da LogP -3.10 TPSA 156.9 | 1 viol. | ✓ Clean |
O=P(O)(O)OC[C@@H]1O[C@](O)(CO)[C@H](O)[C@@H]1O
|
| ZINC3869912 ZINC | 0.771 | 260.1 Da LogP -3.10 TPSA 156.9 | 1 viol. | ✓ Clean |
O=P(O)(O)OC[C@]1(O)O[C@H](CO)[C@@H](O)[C@@H]1O
|
| ZINC3869919 ZINC | 0.771 | 260.1 Da LogP -3.10 TPSA 156.9 | 1 viol. | ✓ Clean |
O=P(O)(O)OC[C@H]1O[C@@](O)(CO)[C@@H](O)[C@@H]1O
|
| ZINC4095539 ZINC | 0.771 | 260.1 Da LogP -3.10 TPSA 156.9 | 1 viol. | ✓ Clean |
O=P(O)(O)OC[C@@]1(O)O[C@H](CO)[C@@H](O)[C@@H]1O
|
| ZINC4096690 ZINC | 0.771 | 260.1 Da LogP -3.10 TPSA 156.9 | 1 viol. | ✓ Clean |
O=P(O)(O)OC[C@H]1O[C@](O)(CO)[C@@H](O)[C@@H]1O
|
| ZINC56874962 ZINC | 0.771 | 260.1 Da LogP -3.10 TPSA 156.9 | 1 viol. | ✓ Clean |
O=P(O)(O)OC[C@H]1O[C@](O)(CO)[C@H](O)[C@@H]1O
|
| ZINC12494841 ZINC | 0.703 | 290.2 Da LogP -3.74 TPSA 177.1 | 1 viol. | ✓ Clean |
O=P(O)(O)OC[C@H]1O[C@](O)(CO)[C@@H](O)[C@H](O)[…
|
| ZINC199142139 ZINC | 0.703 | 290.2 Da LogP -3.74 TPSA 177.1 | 1 viol. | ✓ Clean |
O=P(O)(O)OC[C@@H]1O[C@](O)(CO)[C@H](O)[C@@H](O)…
|
| ZINC257392909 ZINC | 0.703 | 290.2 Da LogP -3.74 TPSA 177.1 | 1 viol. | ✓ Clean |
O=P(O)(O)OC[C@@H]1O[C@](O)(CO)[C@H](O)[C@H](O)[…
|
| ZINC257392910 ZINC | 0.703 | 290.2 Da LogP -3.74 TPSA 177.1 | 1 viol. | ✓ Clean |
O=P(O)(O)OC[C@@H]1O[C@](O)(CO)[C@H](O)[C@H](O)[…
|
| ZINC257392911 ZINC | 0.703 | 290.2 Da LogP -3.74 TPSA 177.1 | 1 viol. | ✓ Clean |
O=P(O)(O)OC[C@@H]1O[C@](O)(CO)[C@H](O)[C@@H](O)…
|
| ZINC4945963 ZINC | 0.703 | 482.6 Da LogP 1.92 TPSA 150.5 | ✓ Ro5 | ✓ Clean |
O=C(NCCCCCCNC(=O)NS(=O)(=O)c1ccccc1)NS(=O)(=O)c…
|
| ZINC19093899 ZINC | 0.689 | 246.4 Da LogP 3.96 TPSA 38.9 | ✓ Ro5 | ✓ Clean |
CCCc1sc(N)nc1-c1cc(C)ccc1C
|
| ZINC174522 ZINC | 0.674 | 232.3 Da LogP 2.50 TPSA 48.1 | ✓ Ro5 | ✓ Clean |
COc1ccc2c(c1)-c1nc(N)sc1CC2
|
| ZINC448157 ZINC | 0.667 | 290.3 Da LogP 2.53 TPSA 75.0 | ✓ Ro5 | ✓ Clean |
COC(=O)c1coc(-c2ccc(OC)cc2)c1C(=O)OC
|
| ZINC79045526 ZINC | 0.661 | 484.6 Da LogP 3.20 TPSA 128.7 | ✓ Ro5 | ✓ Clean |
CCOC(=O)[C@H](C)NP(N[C@@H](C)C(=O)OCC)c1ccc(-c2…
|
| ZINC85385840 ZINC | 0.657 | 232.2 Da LogP 2.34 TPSA 87.7 | ✓ Ro5 | ✓ Clean |
O=C(O)c1coc(-c2ccccc2)c1C(=O)O
|
| ZINC400093 ZINC | 0.655 | 243.4 Da LogP 4.45 TPSA 12.9 | ✓ Ro5 | ✓ Clean |
c1ccc(Sc2nc3ccccc3s2)cc1
|
| ZINC12544769 ZINC | 0.646 | 357.2 Da LogP 4.24 TPSA 72.2 | ✓ Ro5 | ✓ Clean |
Cc1nc2cc(NS(=O)(=O)c3cc(Cl)ccc3Cl)ccc2o1
|
| ZINC1875324571 ZINC | 0.644 | 316.8 Da LogP 2.52 TPSA 75.3 | ✓ Ro5 | ✓ Clean |
O=C(NCC1CCCC1)NS(=O)(=O)c1cccc(Cl)c1
|
| ZINC29723225 ZINC | 0.644 | 333.8 Da LogP 1.72 TPSA 87.3 | ✓ Ro5 | ✓ Clean |
CCCCNC(=O)NCCNS(=O)(=O)c1cccc(Cl)c1
|
| ZINC1447137 ZINC | 0.633 | 217.3 Da LogP 3.61 TPSA 12.9 | ✓ Ro5 | ✓ Clean |
FC(F)Sc1nc2ccccc2s1
|
| ZINC1736309 ZINC | 0.633 | 223.4 Da LogP 4.19 TPSA 12.9 | ✓ Ro5 | ✓ Clean |
CC(C)(C)Sc1nc2ccccc2s1
|
| ZINC12890045 ZINC | 0.632 | 326.1 Da LogP -3.03 TPSA 203.4 | 1 viol. | ✓ Clean |
O=P(O)(O)OC[C@H]1O[C@](O)(OP(=O)(O)O)[C@H](O)[C…
|
| ZINC12890051 ZINC | 0.632 | 326.1 Da LogP -3.03 TPSA 203.4 | 1 viol. | ✓ Clean |
O=P(O)(O)OC[C@H]1O[C@](O)(OP(=O)(O)O)[C@H](O)[C…
|
| ZINC12890057 ZINC | 0.632 | 326.1 Da LogP -3.03 TPSA 203.4 | 1 viol. | ✓ Clean |
O=P(O)(O)OC[C@H]1O[C@](O)(OP(=O)(O)O)[C@@H](O)[…
|
| ZINC3882070 ZINC | 0.632 | 326.1 Da LogP -3.03 TPSA 203.4 | 1 viol. | ✓ Clean |
O=P(O)(O)OC[C@H]1O[C@](O)(OP(=O)(O)O)[C@@H](O)[…
|
| ZINC1875325939 ZINC | 0.630 | 330.8 Da LogP 2.91 TPSA 75.3 | ✓ Ro5 | ✓ Clean |
O=C(NCC1CCCCC1)NS(=O)(=O)c1cccc(Cl)c1
|
| ZINC1875328510 ZINC | 0.630 | 296.4 Da LogP 2.17 TPSA 75.3 | ✓ Ro5 | ✓ Clean |
Cc1cccc(S(=O)(=O)NC(=O)NCC2CCCC2)c1
|
| ZINC252484661 ZINC | 0.628 | 318.8 Da LogP 2.91 TPSA 75.3 | ✓ Ro5 | ✓ Clean |
CCCCCCNC(=O)NS(=O)(=O)c1ccc(Cl)cc1
|
| ZINC2695497 ZINC | 0.625 | 207.3 Da LogP 3.57 TPSA 12.9 | ✓ Ro5 | ✓ Clean |
C=CCSc1nc2ccccc2s1
|
| ZINC143015592 ZINC | 0.619 | 310.8 Da LogP 2.85 TPSA 75.3 | ✓ Ro5 | ✓ Clean |
O=C(Nc1ccccc1)NS(=O)(=O)c1cccc(Cl)c1
|
| ZINC33504348 ZINC | 0.614 | 311.6 Da LogP 3.75 TPSA 42.0 | ✓ Ro5 | ✓ Clean |
O=C(Nc1cc(Br)ccn1)c1ccc(Cl)cc1
|
| ZINC40497370 ZINC | 0.614 | 290.8 Da LogP 1.14 TPSA 75.3 | ✓ Ro5 | ✓ Clean |
CC(=O)NCCCNS(=O)(=O)c1cccc(Cl)c1
|
| ZINC65447524 ZINC | 0.614 | 291.8 Da LogP 0.55 TPSA 87.3 | ✓ Ro5 | ✓ Clean |
CNC(=O)NCCNS(=O)(=O)c1cccc(Cl)c1
|
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.
Cross-references
External database identifiers for this protein, its structures, ligands, and metabolic reactions.
Sequence
Chemistry
ChEMBL
CHEMBL1173125
ChEMBL
CHEMBL1173126
ChEMBL
CHEMBL462979
ChEMBL
CHEMBL597891
ChEMBL
CHEMBL597692
ChEMBL
CHEMBL457189
ChEMBL
CHEMBL462978
ChEMBL
CHEMBL457400
ChEMBL
CHEMBL463183
ChEMBL
CHEMBL1173572
ChEMBL
CHEMBL515042
ChEMBL
CHEMBL597282
ChEMBL
CHEMBL597484
ChEMBL
CHEMBL592639
ChEMBL
CHEMBL597691
ChEMBL
CHEMBL605956
ChEMBL
94D
ChEMBL
CHEMBL1096789
ChEMBL
CHEMBL1172935
ChEMBL
CHEMBL1172936
ChEMBL
CHEMBL1650184
ChEMBL
CHEMBL259771
ChEMBL
CHEMBL515524
ChEMBL
CHEMBL609616
ChEMBL
CHEMBL1173571
ChEMBL
CHEMBL1173636
ChEMBL
CHEMBL5271686
ChEMBL
CHEMBL592391
ChEMBL
CHEMBL1650181
ChEMBL
CHEMBL1650209
ChEMBL
CHEMBL456154
ChEMBL
CHEMBL456978
ChEMBL
CHEMBL458056
ChEMBL
CHEMBL1650205
ChEMBL
CHEMBL1650203
ChEMBL
CHEMBL456564
ChEMBL
CHEMBL501816
ChEMBL
CHEMBL504104
ChEMBL
CHEMBL1650198
ChEMBL
CHEMBL597483
ChEMBL
CHEMBL1649590
ChEMBL
CHEMBL1650204
ChEMBL
CHEMBL456155
ChEMBL
CHEMBL509861
ChEMBL
CHEMBL456563
ChEMBL
CHEMBL1650186
ChEMBL
CHEMBL514722
ChEMBL
CHEMBL1650182
ChEMBL
CHEMBL1650185
ChEMBL
CHEMBL1650179
ChEMBL
CHEMBL1650183
ChEMBL
CHEMBL1650201
ChEMBL
CHEMBL1650178
ChEMBL
CHEMBL456321
ChEMBL
CHEMBL572208
ChEMBL
CHEMBL1650194
ChEMBL
CHEMBL1650195
ChEMBL
CHEMBL4784789
ChEMBL
CHEMBL4755209
ChEMBL
CHEMBL1649997
ChEMBL
CHEMBL455930
ChEMBL
CHEMBL606385
ChEMBL
CHEMBL4759496
ChEMBL
CHEMBL1649996
ChEMBL
CHEMBL3218207
ChEMBL
CHEMBL590111
ChEMBL
CHEMBL590359
ChEMBL
CHEMBL1650206
ChEMBL
CHEMBL1650193
ChEMBL
CHEMBL1650208
ChEMBL
CHEMBL3218224
ChEMBL
CHEMBL1650210
ChEMBL
CHEMBL3218436
ChEMBL
CHEMBL4784745
ChEMBL
CHEMBL589863
ChEMBL
CHEMBL590597
ChEMBL
CHEMBL591317
ChEMBL
CHEMBL603871
ChEMBL
CHEMBL1650207
ChEMBL
CHEMBL1650200
ChEMBL
CHEMBL1650211
ChEMBL
CHEMBL568686
ChEMBL
CHEMBL1650191
ChEMBL
CHEMBL590839
ChEMBL
CHEMBL601691
ChEMBL
EW0
ChEMBL
CHEMBL570326
ChEMBL
CHEMBL570790
ChEMBL
CHEMBL4762728
ChEMBL
CHEMBL1650180
ChEMBL
CHEMBL1650187
ChEMBL
CHEMBL4750118
ChEMBL
CHEMBL571017
ChEMBL
CHEMBL4763100
ChEMBL
CHEMBL4764972
ChEMBL
CHEMBL3218223
ChEMBL
CHEMBL1650190
ChEMBL
CHEMBL4760200
ChEMBL
CHEMBL571872
ChEMBL
CHEMBL605615