Protein target profile
VK055_2471
UDP-3-O-[3-hydroxymyristoyl] N-acetylglucosaminedeacetylase
Length
305
Pocket druggability
0.902
Metabolic reactions
2
Chokepoint
Yes
Direct ligand evidence
0
191 total records
Functional annotation
0 EC
2 GO
Target summary
Strong target candidate with converging metabolic, structural and chemical evidence.
Automated synthesis of the evidence currently loaded. Review the underlying records before prioritizing this protein.
Main supporting evidence
Metabolic bottleneck
Catalyzes a reaction that is the only producer or consumer of a metabolite in the imported metabolic model.
Central metabolic position
More central than 90.1% of genes in this genome.
No isoenzyme backup detected
Imported GPR rules do not show an alternative enzyme for the catalyzed reaction set.
No similar human protein detected
The current BLAST sequence screen did not find a significant human match, lowering apparent off-target risk.
Review the complete evidence below
Risks to review
Microbiome similarity
273 of 4744 screened genomes (5.8%) have a significant similarity hit. This target also has a predicted binding pocket (FPocket 0.90) — check the ligand evidence before deprioritizing on off-target risk alone.
Best pocket may be a modeling artifact
FPocket selected-pocket score 0.90, but this pocket's geometry is unusually large/diffuse compared to this protein's other predicted pockets — may reflect a low-confidence or disordered model region rather than a real cavity.
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
- No hit
- Gut microbiome similarity
- 5.8% of screened genomes Lower prevalence suggests narrower overlap with the screened gut microbiome.
Essentiality
- Essential (DEG)
- Y
- DEG identity (%)
- 96.066 Higher values support similarity to known essential genes.
- DEG E-value
- 0.0 Smaller values mean stronger essential-gene similarity.
Localization
- Localization
- Cytoplasmic
Structure confidence
- ColabFold pLDDT
- 96.54 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
0.902
P2Rank
0.935
ColabFold model
Core conservation
Conserved core gene
Gut microbiome
273 / 4744
genomes with a hit
Cross-references
External database identifiers for this protein, its structures, ligands, and metabolic reactions.
Sequence
Chemistry
ChEMBL
CHEMBL3939284
ChEMBL
CHEMBL2420203
ChEMBL
CHEMBL2420205
ChEMBL
CHEMBL4464418
ChEMBL
CHEMBL3647134
ChEMBL
CHEMBL3904237
ChEMBL
CHEMBL107313
ChEMBL
CHEMBL3647135
ChEMBL
CHEMBL4517452
ChEMBL
CHEMBL4437188
ChEMBL
CHEMBL1643369
ChEMBL
CHEMBL3647088
ChEMBL
CHEMBL3917201
ChEMBL
CHEMBL261713
ChEMBL
CHEMBL1956145
ChEMBL
CHEMBL4514246
ChEMBL
CHEMBL3647071
ChEMBL
CHEMBL4466622
ChEMBL
CHEMBL4473969
ChEMBL
CHEMBL4529054
ChEMBL
CHEMBL3647104
ChEMBL
CHEMBL3647089
ChEMBL
CHEMBL1956131
ChEMBL
CHEMBL3647138
ChEMBL
CHEMBL3647107
ChEMBL
CHEMBL3647108
ChEMBL
CHEMBL3647112
ChEMBL
CHEMBL3647140
ChEMBL
CHEMBL4439209
ChEMBL
CHEMBL4471512
ChEMBL
CHEMBL3647106
ChEMBL
CHEMBL1230182
ChEMBL
CHEMBL1956146
ChEMBL
CHEMBL3647094
ChEMBL
CHEMBL3647182
ChEMBL
CHEMBL2377693
ChEMBL
CHEMBL3647127
ChEMBL
CHEMBL4456426
ChEMBL
CHEMBL4562023
ChEMBL
CHEMBL3647115
ChEMBL
CHEMBL4569495
ChEMBL
CHEMBL3647093
ChEMBL
CHEMBL3647113
ChEMBL
CHEMBL3647125
ChEMBL
CHEMBL1956148
ChEMBL
CHEMBL3647100
ChEMBL
CHEMBL3647122
ChEMBL
CHEMBL3950184
ChEMBL
CHEMBL3979146
ChEMBL
CHEMBL3924968
ChEMBL
CHEMBL3644543
ChEMBL
CHEMBL3647102
ChEMBL
CHEMBL3978300
ChEMBL
CHEMBL3935743
ChEMBL
CHEMBL3647076
ChEMBL
CHEMBL3647092
ChEMBL
CHEMBL3647123
ChEMBL
CHEMBL1668460
ChEMBL
CHEMBL4071396
ChEMBL
CHEMBL4444870
ChEMBL
CHEMBL3639460
ChEMBL
CHEMBL3647073
ChEMBL
CHEMBL3647074
ChEMBL
CHEMBL3647178
ChEMBL
CHEMBL3647192
ChEMBL
CHEMBL3647085
ChEMBL
CHEMBL3647111
ChEMBL
CHEMBL3647087
ChEMBL
CHEMBL3647116
ChEMBL
CHEMBL3647117
ChEMBL
CHEMBL3647143
ChEMBL
CHEMBL3647095
ChEMBL
CHEMBL3647101
ChEMBL
CHEMBL2012204
ChEMBL
CHEMBL3961895
ChEMBL
CHEMBL1956134
ChEMBL
CHEMBL3647109
ChEMBL
CHEMBL3647139
ChEMBL
CHEMBL3647249
ChEMBL
CHEMBL2012200
ChEMBL
CHEMBL2012203
ChEMBL
CHEMBL3647091
ChEMBL
CHEMBL3647126
ChEMBL
CHEMBL3647176
ChEMBL
CHEMBL4462003
ChEMBL
CHEMBL3647098
ChEMBL
CHEMBL3647099
ChEMBL
CHEMBL3647154
ChEMBL
CHEMBL3898761
ChEMBL
CHEMBL3647110
ChEMBL
CHEMBL260091
ChEMBL
CHEMBL2164511
ChEMBL
CHEMBL3647167
ChEMBL
CHEMBL3925623
ChEMBL
CHEMBL3987119
ChEMBL
CHEMBL2023517
ChEMBL
CHEMBL3647207
ChEMBL
EUY
ChEMBL
CHEMBL3647132
ChEMBL
CHEMBL3916698
Sequence
Primary amino-acid sequence viewer.
MIKQRTLKRIVQATGVGLHTGKKVTLTLRPAPANTGVIYRRTDLNPPVDFPADAKSVRDTMLCTCLVNEHDVRISTVEHLNAALAGLGIDNIIVEVDAPEIPIMDGSAAPFVYLLLDAGIDELNCAKKFVRIKETVRVEDGDKWAEFKPYNGFSLDFTIDFNHPAIDASTQRYTLNFSADAFMRQISRARTFGFMRDIEYLQSRGLCLGGSFDCAIVVDDYRVLNEDGLRFEDEFVRHKMLDAIGDLFMCGHNIIGAFTAYKSGHALNNKLLQAVLAKQEAWEYVTFEDDAKLPMAFRAPSMVLA
Functional annotations
Enzyme classification and Gene Ontology terms linked to this protein.
2 GO
Gene Ontology (GO)
2- GO:0009245 The chemical reactions and pathways resulting in the formation of lipid A, the glycolipid group of bacterial lipopolysaccharides, consisting of four to six fatty acyl chains linked to two glucosamine residues. Further modifications of the backbone are common.
- GO:0008759 OBSOLETE. Catalysis of the removal of an acetyl group from the 2-N position of glucosamine in the lipid A precursor UDP-3-O-(R-3-hydroxymyristoyl)-N-acetylglucosamine.
Sequence domains and features
Domain and signature matches imported from InterPro and related databases.
18 records
Show feature table
| Start | End | DB | Term | Name |
|---|---|---|---|---|
| 3 | 285 | PANTHER | PTHR33694 | UDP-3-O-ACYL-N-ACETYLGLUCOSAMINE DEACETYLASE 1, MITOCHONDRIAL-RELATED |
| 3 | 285 | InterPro | IPR004463 | UDP-3-O-acyl N-acetylglucosamine deacetylase |
| 3 | 124 | SUPERFAMILY | SSF54211 | Ribosomal protein S5 domain 2-like |
| 3 | 124 | InterPro | IPR020568 | Ribosomal protein S5 domain 2-type fold |
| 2 | 280 | Hamap | MF_00388 | UDP-3-O-acyl-N-acetylglucosamine deacetylase [lpxC]. |
| 2 | 280 | InterPro | IPR004463 | UDP-3-O-acyl N-acetylglucosamine deacetylase |
| 1 | 128 | Gene3D | G3DSA:3.30.230.20 | lpxc deacetylase, domain 1 |
| 1 | 128 | InterPro | IPR015870 | UDP-3-O-acyl N-acetylglucosamine deacetylase, N-terminal |
| 129 | 305 | Gene3D | G3DSA:3.30.1700.10 | lpxc deacetylase, domain 2 |
| 129 | 305 | InterPro | IPR011334 | UDP-3-O-acyl N-acetylglucosamine deacetylase, C-terminal |
| 1 | 128 | FunFam | G3DSA:3.30.230.20:FF:000001 | UDP-3-O-acyl-N-acetylglucosamine deacetylase |
| 129 | 305 | FunFam | G3DSA:3.30.1700.10:FF:000001 | UDP-3-O-acyl-N-acetylglucosamine deacetylase |
| 4 | 276 | Pfam | PF03331 | UDP-3-O-acyl N-acetylglycosamine deacetylase |
| 4 | 276 | InterPro | IPR004463 | UDP-3-O-acyl N-acetylglucosamine deacetylase |
| 2 | 301 | NCBIfam | TIGR00325 | UDP-3-O-acyl-N-acetylglucosamine deacetylase |
| 2 | 301 | InterPro | IPR004463 | UDP-3-O-acyl N-acetylglucosamine deacetylase |
| 134 | 278 | SUPERFAMILY | SSF54211 | Ribosomal protein S5 domain 2-like |
| 134 | 278 | InterPro | IPR020568 | Ribosomal protein S5 domain 2-type fold |
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 #2
0.902
Likely same site as P2Rank 1
5.7 Å
20 shared residues
100% of smaller site
Unusual size
Show in viewer
Surrounding area
Binding pockets · P2Rank
Probability: high ≥ 0.5 · medium 0.2–0.49 · low < 0.2
Site 1
P2Rank #1
0.935
Likely same site as FPocket 2
5.7 Å
20 shared residues
100% of smaller site
Show in viewer
Surrounding area
Site 2
P2Rank #2
0.152
Surrounding area
Site 3
P2Rank #3
0.13
Surrounding area
Site 4
P2Rank #4
0.095
Surrounding area
Residue sets
UniProt: Active site:265-265
Proton donor
UniProt: Binding site:238-238
UniProt: Binding site:242-242
UniProt: Binding site:79-79
Binding pockets · FPocket
Druggability: high ≥ 0.7 · medium 0.4–0.69 · low < 0.4
Site 1
FPocket #3
0.475
Likely same site as P2Rank 1
7.7 Å
18 shared residues
100% of smaller site
Show in viewer
Surrounding area
Binding pockets · P2Rank
Probability: high ≥ 0.5 · medium 0.2–0.49 · low < 0.2
Site 1
P2Rank #1
0.941
Likely same site as FPocket 3
7.7 Å
18 shared residues
100% of smaller site
Show in viewer
Surrounding area
Site 2
P2Rank #2
0.222
Surrounding area
Site 3
P2Rank #3
0.146
Surrounding area
Site 4
P2Rank #4
0.057
Surrounding area
Site 5
P2Rank #5
0.021
Surrounding area
Residue sets
UniProt: Active site:265-265
Proton donor
UniProt: Binding site:238-238
UniProt: Binding site:242-242
UniProt: Binding site:79-79
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_A6T4N9
|
AlphaFold DB | — | — | full sequence | — | Viewing |
|
ColabFold
VK055_2471
|
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 |
|---|---|---|---|---|---|---|
| 03I RCSB PDB | P47205 | 490.6 Da LogP 2.70 TPSA 105.2 | ✓ Ro5 | ✓ Clean |
C[C@@](CCc1ccc(cc1)c2ccc(cc2)OCCCN3CCOCC3)(C(=O…
|
|
| 1JS RCSB PDB | P47205 | 423.5 Da LogP 0.97 TPSA 127.8 | ✓ Ro5 | ✓ Clean |
c1ccc(cc1)C#Cc2ccc(cc2)C(=O)NC(CCC(=O)NCCCO)C(=…
|
|
| 1WL RCSB PDB | P47205 | 413.4 Da LogP 1.24 TPSA 133.1 | ✓ Ro5 | ✓ Clean |
c1cc(ccc1C#CC#Cc2ccc(cc2)N)C(=O)NC(Cc3cnc[nH]3)…
|
|
| 1WM RCSB PDB | P47205 | 455.5 Da LogP 1.71 TPSA 144.9 | 1 viol. | ✓ Clean |
c1cc(ccc1C#CC#Cc2ccc(cc2)N)C(=O)NC(C(c3ccc(cc3)…
|
|
| 1WN RCSB PDB | P47205 | 469.5 Da LogP 1.89 TPSA 144.9 | 1 viol. | ✓ Clean |
CC(c1ccc(cc1)O)(C(C(=O)NO)NC(=O)c2ccc(cc2)C#CC#…
|
|
| 2CW RCSB PDB | P0A725 | 389.4 Da LogP 1.83 TPSA 121.8 | ✓ Ro5 | ✓ Clean |
CC(C(C)(C(=O)N=O)NC(=O)c1ccc(cc1)C#CC#Cc2ccc(cc…
|
|
| 2SZ RCSB PDB | P47205 | 543.6 Da LogP 3.75 TPSA 99.4 | 1 viol. | ✓ Clean |
CN1CCN(CC1)Cc2ccc(cn2)C#Cc3ccc(cc3)c4cc(cnc4n5c…
|
|
| 3P3 RCSB PDB | P47205 | 362.4 Da LogP 1.07 TPSA 98.7 | ✓ Ro5 | ✓ Clean |
CC(C(C(=O)NO)NC(=O)c1ccc(cc1)C#CC#Cc2ccccc2)O
|
|
| 5EM RCSB PDB | P47205 | 390.4 Da LogP 1.01 TPSA 130.5 | ✓ Ro5 | ✓ Clean |
CC(C)(C(C(=O)NO)NC(=O)c1ccc(cc1)C#CC#Cc2ccc(cc2…
|
|
| 5EN RCSB PDB | P47205 | 427.4 Da LogP 1.29 TPSA 124.7 | ✓ Ro5 | ✓ Clean |
CC(C(C(=O)NO)NC(=O)c1ccc(cc1)C#CC#Cc2ccc(cc2)N)…
|
|
| 7TD RCSB PDB | P47205 | 319.4 Da LogP 0.43 TPSA 113.7 | ✓ Ro5 | ✓ Clean |
CC#CCOc1ccc(cc1)C(=O)NC(C(=O)NO)C(C)(C)N
|
|
| 8GJ RCSB PDB | P47205 | 412.4 Da LogP 1.36 TPSA 114.7 | ✓ Ro5 | ✓ Clean |
C[C@@](CCN1C=CC(=CC1=O)c2ccc(cc2F)OC)(C(=O)NO)S…
|
|
| 8Q8 RCSB PDB | P47205 | 473.6 Da LogP 2.01 TPSA 125.4 | ✓ Ro5 | ✓ Clean |
CC(C)(C(C(=O)NO)NC1CCc2c1ccc(c2)C#Cc3ccc(cc3)Cn…
|
|
| A5F RCSB PDB | P47205 | 369.4 Da LogP 0.01 TPSA 124.7 | ✓ Ro5 | ✓ Clean |
CC(C)(C(C(=O)NO)NC(=O)c1ccc(cc1)C#CC#CC2CC2CO)N
|
|
| C90 RCSB PDB | A1JJJ9 | 437.5 Da LogP 0.90 TPSA 111.1 | ✓ Ro5 | ✓ Clean |
CC(C(C(=O)NO)NC(=O)c1ccc(cc1)C#Cc2ccc(cc2)CN3CC…
|
|
| EU1 RCSB PDB | Q02H34 | 538.0 Da LogP 2.64 TPSA 135.1 | 1 viol. | ✓ Clean |
C[C@@](CCN1CC=C(CC1=O)c2ccc(cc2)OCc3cc(c(nc3)OC…
|
|
| F64 RCSB PDB | Q02H34 | 538.0 Da LogP 2.64 TPSA 135.1 | 1 viol. | ✓ Clean |
C[C@](CCN1CC=C(CC1=O)c2ccc(cc2)OCc3cc(c(nc3)OC)…
|
|
| FXU RCSB PDB | P47205 | 340.3 Da LogP 1.29 TPSA 98.5 | ✓ Ro5 | ✓ Clean |
CS(=O)(=O)CC[C@H](C(=O)Nc1cccc(c1)OC(F)(F)F)N
|
|
| FXX RCSB PDB | P47205 | 292.2 Da LogP 1.33 TPSA 101.6 | ✓ Ro5 | ✓ Clean |
c1cc(cc(c1)OC(F)(F)F)NC(=O)[C@@H](CC(=O)O)N
|
|
| FY6 RCSB PDB | P47205 | 264.8 Da LogP 3.22 TPSA 38.0 | ✓ Ro5 | ✓ Clean |
C[C@@H](c1nccn1CCCc2ccc(cc2)Cl)O
|
|
| FY9 RCSB PDB | P47205 | 484.6 Da LogP 1.09 TPSA 120.9 | ✓ Ro5 | ✓ Clean |
CS(=O)(=O)CC(C(C(=O)N1CCC(CC1)Cc2ccc(cc2)C#Cc3c…
|
|
| FYF RCSB PDB | P47205 | 269.3 Da LogP 2.64 TPSA 64.1 | ✓ Ro5 | ✓ Clean |
C[C@@H](c1nccn1Cc2cc(on2)c3ccccc3)O
|
|
| FYL RCSB PDB | P47205 | 412.4 Da LogP 0.43 TPSA 139.8 | ✓ Ro5 | ✓ Clean |
CC(c1nccn1Cc2cc(on2)C#Cc3ccc(cc3)OCC(CO)(CO)N)O
|
|
| FYR RCSB PDB | P47205 | 214.2 Da LogP 2.76 TPSA 57.5 | ✓ Ro5 | ✓ Clean |
c1ccc(cc1)c2ccc(c(c2)O)C(=O)O
|
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| FZ0 RCSB PDB | P47205 | 234.2 Da LogP 1.48 TPSA 64.3 | ✓ Ro5 | ✓ Clean |
c1cc(cc(c1)OC(F)(F)F)NC(=O)CN
|
|
| FZ3 RCSB PDB | P47205 | 220.7 Da LogP 3.17 TPSA 17.8 | ✓ Ro5 | ✓ Clean |
c1cc(ccc1CCCn2ccnc2)Cl
|
|
| FZ6 RCSB PDB | P47205 | 264.2 Da LogP 0.84 TPSA 84.6 | ✓ Ro5 | ✓ Clean |
c1cc(cc(c1)OC(F)(F)F)NC(=O)[C@@H](CO)N
|
|
| HAY RCSB PDB | B7UZI4 | 470.5 Da LogP 2.79 TPSA 114.7 | ✓ Ro5 | ✓ Clean |
C[C@@](CCN1C=CC(=CC1=O)c2ccc(cc2)OCc3ccccc3)(C(…
|
|
| HUM RCSB PDB | P47205 | 488.5 Da LogP 2.93 TPSA 114.7 | ✓ Ro5 | ✓ Clean |
C[C@](CCN1C=CC(=CC1=O)c2ccc(cc2F)OCc3ccccc3)(C(…
|
|
| J1M RCSB PDB | B7UZI4 | 470.5 Da LogP 2.79 TPSA 114.7 | ✓ Ro5 | ✓ Clean |
C[C@](CCN1C=CC(=CC1=O)c2ccc(cc2)OCc3ccccc3)(C(=…
|
|
| JBA RCSB PDB | P47205 | 406.5 Da LogP 1.47 TPSA 113.0 | ✓ Ro5 | ✓ Clean |
CC(CC1CN(C(=O)O1)c2ccc(cc2)C#CC3CC3)(C(=O)NO)S(…
|
|
| JCG RCSB PDB | P47205 | 488.5 Da LogP 2.93 TPSA 114.7 | ✓ Ro5 | ✓ Clean |
C[C@@](CCN1C=CC(=CC1=O)c2ccc(cc2F)OCc3ccccc3)(C…
|
|
| JWM RCSB PDB | P47205 | 406.5 Da LogP -0.15 TPSA 132.8 | ✓ Ro5 | ✓ Clean |
CC(C)(C(C(=O)NO)NC(=O)c1ccc(cc1)C#CC#CCCO)S(=O)…
|
|
| JWP RCSB PDB | P47205 | 462.5 Da LogP -0.13 TPSA 142.0 | ✓ Ro5 | ✓ Clean |
CC(C)(C(C(=O)NO)NC(=O)c1ccc(cc1)C#CC#CCCO)S(=O)…
|
|
| JWV RCSB PDB | P47205 | 420.4 Da LogP -1.16 TPSA 142.0 | ✓ Ro5 | ✓ Clean |
COC1(CS(=O)(=O)C1)C(C(=O)NO)NC(=O)c2ccc(cc2)C#C…
|
|
| L52 RCSB PDB | P47205 | 347.4 Da LogP 0.65 TPSA 104.5 | ✓ Ro5 | ✓ Clean |
c1ccc(cc1)C#CC#Cc2ccc(cc2)C(=O)NC(CN)C(=O)NO
|
|
| L58 RCSB PDB | P47205 | 393.2 Da LogP 2.10 TPSA 98.7 | ✓ Ro5 | ✓ Clean |
C[C@H]([C@@H](C(=O)NO)NC(=O)c1ccc(cc1)c2ccc(cc2…
|
|
| L59 RCSB PDB | P47205 | 338.4 Da LogP 1.07 TPSA 98.7 | ✓ Ro5 | ✓ Clean |
CC(C(C(=O)NO)NC(=O)c1ccc(cc1)C#Cc2ccccc2)O
|
|
| L63 RCSB PDB | P47205 | 314.3 Da LogP 1.34 TPSA 98.7 | ✓ Ro5 | ✓ Clean |
C[C@H]([C@@H](C(=O)NO)NC(=O)c1ccc(cc1)c2ccccc2)O
|
|
| MPB RCSB PDB | P47205 | 152.1 Da LogP 1.18 TPSA 46.5 | ✓ Ro5 | ✓ Clean |
COC(=O)c1ccc(cc1)O
|
|
| UKW RCSB PDB | P0A725 | 260.2 Da LogP 0.44 TPSA 95.8 | ✓ Ro5 | ✓ Clean |
CC(C(C(=O)N=O)NC(=O)c1ccc(cc1)C#C)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 |
|---|---|---|---|---|---|---|
| CHEMBL3939284 ChEMBL | P47205 | 10.70 ~0.0 nM | 369.4 Da LogP 0.01 TPSA 124.7 | ✓ Ro5 | ✓ Clean |
CC(C)(N)[C@H](NC(=O)c1ccc(C#CC#C[C@@H]2C[C@H]2C…
|
| CHEMBL2420203 ChEMBL | P0A725 | 10.62 ~0.0 nM | 469.5 Da LogP 1.89 TPSA 144.9 | 1 viol. | ✓ Clean |
C[C@](O)(c1ccc(O)cc1)[C@H](NC(=O)c1ccc(C#CC#Cc2…
|
| CHEMBL2420205 ChEMBL | P0A725 | 10.62 ~0.0 nM | 444.5 Da LogP 0.30 TPSA 166.2 | 1 viol. | ✓ Clean |
C[C@](O)(c1c[nH]nn1)[C@H](NC(=O)c1ccc(C#CC#Cc2c…
|
| CHEMBL4464418 ChEMBL | P47205 | 10.59 ~0.0 nM | 418.5 Da LogP 2.38 TPSA 113.0 | ✓ Ro5 | ✓ Clean |
C[C@@](C[C@H]1CN(c2ccc(-c3ccccc3)cc2)C(=O)O1)(C…
|
| CHEMBL3647134 ChEMBL | P47205 | 10.52 ~0.0 nM | 391.4 Da LogP 2.32 TPSA 101.9 | ✓ Ro5 | ✓ Clean |
CC(CCc1ccc(-c2ccc3c(c2)OCO3)cc1)(C(=O)NO)S(C)(=…
|
| CHEMBL3904237 ChEMBL | P47205 | 10.47 ~0.0 nM | 386.5 Da LogP 3.08 TPSA 99.3 | ✓ Ro5 | ✓ Clean |
C[C@@](CCc1ccc(-c2cc3ccccc3[nH]2)cc1)(C(=O)NO)S…
|
| CHEMBL107313 ChEMBL | P0A725 | 10.28 ~0.1 nM | 308.3 Da LogP 1.31 TPSA 89.4 | ✓ Ro5 | ✓ Clean |
CCCc1cc(C2=N[C@@H](C(=O)NO)CO2)cc(OC)c1OC
|
| CHEMBL3647135 ChEMBL | P47205 | 10.23 ~0.1 nM | 381.4 Da LogP 2.44 TPSA 103.7 | ✓ Ro5 | ✓ Clean |
CC(CCc1ccc(-c2ccc(O)cc2)cc1F)(C(=O)NO)S(C)(=O)=O
|
| CHEMBL4517452 ChEMBL | P47205 | 10.20 ~0.1 nM | 380.4 Da LogP 1.08 TPSA 113.0 | ✓ Ro5 | ✓ Clean |
CC#Cc1ccc(N2C[C@H](C[C@](C)(C(=O)NO)S(C)(=O)=O)…
|
| CHEMBL4437188 ChEMBL | P47205 | 10.19 ~0.1 nM | 406.5 Da LogP 1.47 TPSA 113.0 | ✓ Ro5 | ✓ Clean |
C[C@@](C[C@H]1CN(c2ccc(C#CC3CC3)cc2)C(=O)O1)(C(…
|
| CHEMBL1643369 ChEMBL | P0A725 | 10.17 ~0.1 nM | 377.4 Da LogP 0.66 TPSA 124.7 | ✓ Ro5 | ✓ Clean |
C[C@@H](O)[C@H](NC(=O)c1ccc(C#CC#Cc2ccc(N)cc2)c…
|
| CHEMBL3647088 ChEMBL | P47205 | 10.17 ~0.1 nM | 381.9 Da LogP 3.25 TPSA 83.5 | ✓ Ro5 | ✓ Clean |
CC(CCc1ccc(-c2ccc(Cl)cc2)cc1)(C(=O)NO)S(C)(=O)=O
|
| CHEMBL3917201 ChEMBL | P47205 | 10.17 ~0.1 nM | 389.5 Da LogP 2.80 TPSA 100.5 | ✓ Ro5 | ✓ Clean |
CC(=O)c1ccc(-c2ccc(CC[C@](C)(C(=O)NO)S(C)(=O)=O…
|
| CHEMBL261713 ChEMBL | P0A725 | 10.16 ~0.1 nM | 420.5 Da LogP 3.39 TPSA 95.5 | ✓ Ro5 | ✓ Clean |
O=C(NO)[C@@H](Cc1ccc2ccccc2c1)NS(=O)(=O)c1ccc2c…
|
| CHEMBL1956145 ChEMBL | P47205 | 10.07 ~0.1 nM | 391.4 Da LogP 2.32 TPSA 101.9 | ✓ Ro5 | ✓ Clean |
C[C@@](CCc1ccc(-c2ccc3c(c2)OCO3)cc1)(C(=O)NO)S(…
|
| CHEMBL4514246 ChEMBL | P47205 | 10.00 ~0.1 nM | 382.4 Da LogP 1.74 TPSA 113.0 | ✓ Ro5 | ✓ Clean |
C/C=C/c1ccc(N2C[C@H](C[C@](C)(C(=O)NO)S(C)(=O)=…
|
| CHEMBL3647071 ChEMBL | P47205 | 9.92 ~0.1 nM | 392.4 Da LogP 2.50 TPSA 126.6 | ✓ Ro5 | ✓ Clean |
CC(CCc1ccc(-c2ccc([N+](=O)[O-])cc2)cc1)(C(=O)NO…
|
| CHEMBL4466622 ChEMBL | P47205 | 9.92 ~0.1 nM | 476.6 Da LogP 2.30 TPSA 133.2 | ✓ Ro5 | ✓ Clean |
C[C@@H](O)Cc1ccc(-c2ccc(N3C[C@H](C[C@](C)(C(=O)…
|
| CHEMBL4473969 ChEMBL | P47205 | 9.92 ~0.1 nM | 419.5 Da LogP 1.77 TPSA 125.9 | ✓ Ro5 | ✓ Clean |
C[C@@](C[C@H]1CN(c2ccc(-c3ccccc3)cn2)C(=O)O1)(C…
|
| CHEMBL4529054 ChEMBL | P47205 | 9.92 ~0.1 nM | 382.4 Da LogP 1.59 TPSA 113.0 | ✓ Ro5 | ✓ Clean |
C[C@@](C[C@H]1CN(c2ccc(C3CC3)cc2)C(=O)O1)(C(=O)…
|
| CHEMBL3647104 ChEMBL | P47205 | 9.90 ~0.1 nM | 399.9 Da LogP 3.39 TPSA 83.5 | ✓ Ro5 | ✓ Clean |
CC(CCc1ccc(-c2ccc(F)c(Cl)c2)cc1)(C(=O)NO)S(C)(=…
|
| CHEMBL3647089 ChEMBL | P47205 | 9.88 ~0.1 nM | 405.5 Da LogP 2.52 TPSA 103.7 | ✓ Ro5 | ✓ Clean |
CC(CCc1ccc(-c2ccc(CCCO)cc2)cc1)(C(=O)NO)S(C)(=O…
|
| CHEMBL1956131 ChEMBL | P47205 | 9.87 ~0.1 nM | 372.4 Da LogP 2.47 TPSA 107.3 | ✓ Ro5 | ✓ Clean |
C[C@@](CCc1ccc(-c2ccc(C#N)cc2)cc1)(C(=O)NO)S(C)…
|
| CHEMBL3647138 ChEMBL | P47205 | 9.86 ~0.1 nM | 405.5 Da LogP 2.50 TPSA 120.8 | ✓ Ro5 | ✓ Clean |
CC(=O)c1ccc(-c2ccc(CCC(C)(C(=O)NO)S(C)(=O)=O)cc…
|
| CHEMBL3647107 ChEMBL | P47205 | 9.84 ~0.1 nM | 386.5 Da LogP 2.78 TPSA 107.3 | ✓ Ro5 | ✓ Clean |
Cc1cc(-c2ccc(CCC(C)(C(=O)NO)S(C)(=O)=O)cc2)ccc1…
|
| CHEMBL3647108 ChEMBL | P47205 | 9.83 ~0.1 nM | 407.5 Da LogP 1.97 TPSA 112.9 | ✓ Ro5 | ✓ Clean |
CC(CCc1ccc(-c2ccc(OCCO)cc2)cc1)(C(=O)NO)S(C)(=O…
|
| CHEMBL3647112 ChEMBL | P47205 | 9.82 ~0.2 nM | 408.4 Da LogP 2.74 TPSA 107.3 | ✓ Ro5 | ✓ Clean |
CC(CCc1ccc(-c2cc(F)c(C#N)c(F)c2)cc1)(C(=O)NO)S(…
|
| CHEMBL3647140 ChEMBL | P47205 | 9.81 ~0.2 nM | 407.5 Da LogP 2.94 TPSA 100.5 | ✓ Ro5 | ✓ Clean |
CC(=O)c1ccc(-c2ccc(CCC(C)(C(=O)NO)S(C)(=O)=O)cc…
|
| CHEMBL4439209 ChEMBL | P47205 | 9.77 ~0.2 nM | 384.5 Da LogP 1.66 TPSA 113.0 | ✓ Ro5 | ✓ Clean |
CCCc1ccc(N2C[C@H](C[C@](C)(C(=O)NO)S(C)(=O)=O)O…
|
| CHEMBL4471512 ChEMBL | P47205 | 9.77 ~0.2 nM | 390.5 Da LogP 1.64 TPSA 105.1 | ✓ Ro5 | ✓ Clean |
C[C@@](C[C@H]1CC(c2ccc(C#CC3CC3)cc2)=NO1)(C(=O)…
|
| CHEMBL3647106 ChEMBL | P47205 | 9.75 ~0.2 nM | 389.5 Da LogP 2.80 TPSA 100.5 | ✓ Ro5 | ✓ Clean |
CC(=O)c1ccc(-c2ccc(CCC(C)(C(=O)NO)S(C)(=O)=O)cc…
|
| CHEMBL1230182 ChEMBL | P0A725 | 9.74 ~0.2 nM | 362.4 Da LogP 1.07 TPSA 98.7 | ✓ Ro5 | ✓ Clean |
C[C@@H](O)[C@H](NC(=O)c1ccc(C#CC#Cc2ccccc2)cc1)…
|
| CHEMBL1956146 ChEMBL | P47205 | 9.74 ~0.2 nM | 363.4 Da LogP 2.30 TPSA 103.7 | ✓ Ro5 | ✓ Clean |
C[C@@](CCc1ccc(-c2ccc(O)cc2)cc1)(C(=O)NO)S(C)(=…
|
| CHEMBL3647094 ChEMBL | P47205 | 9.73 ~0.2 nM | 383.4 Da LogP 2.87 TPSA 83.5 | ✓ Ro5 | ✓ Clean |
CC(CCc1ccc(-c2cccc(F)c2F)cc1)(C(=O)NO)S(C)(=O)=O
|
| CHEMBL3647182 ChEMBL | P47205 | 9.71 ~0.2 nM | 419.5 Da LogP 2.16 TPSA 120.8 | ✓ Ro5 | ✓ Clean |
CC(O)C(=O)c1ccc(-c2ccc(CCC(C)(C(=O)NO)S(C)(=O)=…
|
| CHEMBL2377693 ChEMBL | P0A725 | 9.70 ~0.2 nM | 437.5 Da LogP 0.90 TPSA 111.1 | ✓ Ro5 | ✓ Clean |
C[C@H](O)[C@H](NC(=O)c1ccc(C#Cc2ccc(CN3CCOCC3)c…
|
| CHEMBL3647127 ChEMBL | P47205 | 9.70 ~0.2 nM | 405.5 Da LogP 1.77 TPSA 120.8 | ✓ Ro5 | ✓ Clean |
CC(CCc1ccc(-c2ccc(C(=O)CO)cc2)cc1)(C(=O)NO)S(C)…
|
| CHEMBL4456426 ChEMBL | P47205 | 9.70 ~0.2 nM | 368.5 Da LogP 1.83 TPSA 105.1 | ✓ Ro5 | ✓ Clean |
CCCc1ccc(C2=NO[C@@H](C[C@](C)(C(=O)NO)S(C)(=O)=…
|
| CHEMBL4562023 ChEMBL | P47205 | 9.70 ~0.2 nM | 478.6 Da LogP 1.86 TPSA 133.2 | ✓ Ro5 | ✓ Clean |
CC(C)(O)[C@H]1C[C@H](C#Cc2ccc(N3C[C@H](C[C@](C)…
|
| CHEMBL3647115 ChEMBL | P47205 | 9.69 ~0.2 nM | 435.5 Da LogP 2.75 TPSA 112.9 | ✓ Ro5 | ✓ Clean |
CC(CCc1ccc(-c2ccc(OCCCCO)cc2)cc1)(C(=O)NO)S(C)(…
|
| CHEMBL4569495 ChEMBL | P47205 | 9.68 ~0.2 nM | 421.3 Da LogP 1.47 TPSA 113.0 | ✓ Ro5 | ✓ Clean |
C[C@@](C[C@H]1CN(c2ccc(Br)cc2)C(=O)O1)(C(=O)NO)…
|
| CHEMBL3647093 ChEMBL | P47205 | 9.67 ~0.2 nM | 416.3 Da LogP 3.90 TPSA 83.5 | ✓ Ro5 | ✓ Clean |
CC(CCc1ccc(-c2cccc(Cl)c2Cl)cc1)(C(=O)NO)S(C)(=O…
|
| CHEMBL3647113 ChEMBL | P47205 | 9.63 ~0.2 nM | 390.4 Da LogP 2.61 TPSA 107.3 | ✓ Ro5 | ✓ Clean |
CC(CCc1ccc(-c2ccc(C#N)cc2F)cc1)(C(=O)NO)S(C)(=O…
|
| CHEMBL3647125 ChEMBL | P47205 | 9.63 ~0.2 nM | 383.4 Da LogP 2.87 TPSA 83.5 | ✓ Ro5 | ✓ Clean |
CC(CCc1ccc(-c2ccc(F)cc2)c(F)c1)(C(=O)NO)S(C)(=O…
|
| CHEMBL1956148 ChEMBL | P47205 | 9.62 ~0.2 nM | 405.5 Da LogP 1.77 TPSA 120.8 | ✓ Ro5 | ✓ Clean |
C[C@@](CCc1ccc(-c2ccc(C(=O)CO)cc2)cc1)(C(=O)NO)…
|
| CHEMBL3647100 ChEMBL | P47205 | 9.62 ~0.2 nM | 375.5 Da LogP 3.21 TPSA 83.5 | ✓ Ro5 | ✓ Clean |
Cc1ccc(-c2ccc(CCC(C)(C(=O)NO)S(C)(=O)=O)cc2)cc1C
|
| CHEMBL3647122 ChEMBL | P47205 | 9.62 ~0.2 nM | 386.5 Da LogP 2.78 TPSA 107.3 | ✓ Ro5 | ✓ Clean |
Cc1cc(CCC(C)(C(=O)NO)S(C)(=O)=O)ccc1-c1ccc(C#N)…
|
| CHEMBL3950184 ChEMBL | P47205 | 9.62 ~0.2 nM | 398.5 Da LogP 3.14 TPSA 96.4 | ✓ Ro5 | ✓ Clean |
C[C@@](CCc1ccc(-c2cnc3ccccc3c2)cc1)(C(=O)NO)S(C…
|
| CHEMBL3979146 ChEMBL | P47205 | 9.62 ~0.2 nM | 378.5 Da LogP 2.00 TPSA 105.6 | ✓ Ro5 | ✓ Clean |
COc1ccc(-c2ccc(CC[C@](C)(C(=O)NO)S(C)(=O)=O)cc2…
|
| CHEMBL3924968 ChEMBL | P47205 | 9.61 ~0.2 nM | 390.5 Da LogP 2.19 TPSA 113.4 | ✓ Ro5 | ✓ Clean |
CC(=O)c1ccc(-c2ccc(CC[C@](C)(C(=O)NO)S(C)(=O)=O…
|
| CHEMBL3644543 ChEMBL | P47205 | 9.59 ~0.3 nM | 365.4 Da LogP 2.73 TPSA 83.5 | ✓ Ro5 | ✓ Clean |
CC(CCc1ccc(-c2ccccc2)cc1F)(C(=O)NO)S(C)(=O)=O
|
| CHEMBL3647102 ChEMBL | P47205 | 9.57 ~0.3 nM | 386.5 Da LogP 2.78 TPSA 107.3 | ✓ Ro5 | ✓ Clean |
Cc1cc(C#N)ccc1-c1ccc(CCC(C)(C(=O)NO)S(C)(=O)=O)…
|
| CHEMBL3978300 ChEMBL | P47205 | 9.57 ~0.3 nM | 402.5 Da LogP 1.84 TPSA 112.6 | ✓ Ro5 | ✓ Clean |
C[C@@](CCc1ccc(-c2ccc3c(c2)CNC3=O)cc1)(C(=O)NO)…
|
| CHEMBL3935743 ChEMBL | P47205 | 9.56 ~0.3 nM | 433.5 Da LogP 2.55 TPSA 120.8 | ✓ Ro5 | ✓ Clean |
CC(C)(O)C(=O)c1ccc(-c2ccc(CC[C@](C)(C(=O)NO)S(C…
|
| CHEMBL3647076 ChEMBL | P47205 | 9.54 ~0.3 nM | 365.5 Da LogP 3.28 TPSA 83.5 | ✓ Ro5 | ✓ Clean |
CC(CCc1ccc(C2=CCCCCC2)cc1)(C(=O)NO)S(C)(=O)=O
|
| CHEMBL3647092 ChEMBL | P47205 | 9.53 ~0.3 nM | 386.5 Da LogP 3.08 TPSA 99.3 | ✓ Ro5 | ✓ Clean |
CC(CCc1ccc(-c2ccc3[nH]ccc3c2)cc1)(C(=O)NO)S(C)(…
|
| CHEMBL3647123 ChEMBL | P47205 | 9.53 ~0.3 nM | 432.5 Da LogP 2.43 TPSA 95.9 | ✓ Ro5 | ✓ Clean |
CC(CCc1ccc(-c2ccc(N3CCOCC3)cc2)cc1)(C(=O)NO)S(C…
|
| CHEMBL1668460 ChEMBL | P0A725 | 9.52 ~0.3 nM | 436.5 Da LogP 1.56 TPSA 105.1 | ✓ Ro5 | ✓ Clean |
CC(C)(O)[C@@H](NC(=O)N1CCN(c2ccc(C#Cc3ccccc3)cc…
|
| CHEMBL4071396 ChEMBL | P0A725 | 9.52 ~0.3 nM | 463.6 Da LogP 2.14 TPSA 94.1 | ✓ Ro5 | ✓ Clean |
C[C@@H](O)[C@H](NC1CCCc2cc(C#Cc3ccc(CN4CCOCC4)c…
|
| CHEMBL4444870 ChEMBL | P47205 | 9.52 ~0.3 nM | 366.4 Da LogP 1.91 TPSA 105.1 | ✓ Ro5 | ✓ Clean |
C/C=C/c1ccc(C2=NO[C@@H](C[C@](C)(C(=O)NO)S(C)(=…
|
| CHEMBL3639460 ChEMBL | P47205 | 9.51 ~0.3 nM | 381.4 Da LogP 2.44 TPSA 103.7 | ✓ Ro5 | ✓ Clean |
CC(CCc1ccc(-c2ccc(O)cc2)c(F)c1)(C(=O)NO)S(C)(=O…
|
| CHEMBL3647073 ChEMBL | P47205 | 9.51 ~0.3 nM | 283.4 Da LogP 3.82 TPSA 49.3 | ✓ Ro5 | ✓ Clean |
CC(C)(CCc1ccc(-c2ccccc2)cc1)C(=O)NO
|
| CHEMBL3647074 ChEMBL | P47205 | 9.49 ~0.3 nM | 444.5 Da LogP 2.74 TPSA 129.7 | ✓ Ro5 | ✓ Clean |
CC(CCc1ccc(-c2ccc(-c3cc(CO)no3)cc2)cc1)(C(=O)NO…
|
| CHEMBL3647178 ChEMBL | P47205 | 9.49 ~0.3 nM | 369.5 Da LogP 2.45 TPSA 83.5 | ✓ Ro5 | ✓ Clean |
CC(CCc1ccc(C2=CCSCC2)cc1)(C(=O)NO)S(C)(=O)=O
|
| CHEMBL3647192 ChEMBL | P47205 | 9.49 ~0.3 nM | 399.4 Da LogP 3.00 TPSA 92.7 | ✓ Ro5 | ✓ Clean |
CC(CCc1ccc(Oc2cccc(F)c2F)cc1)(C(=O)NO)S(C)(=O)=O
|
| CHEMBL3647085 ChEMBL | P47205 | 9.48 ~0.3 nM | 391.5 Da LogP 2.13 TPSA 103.7 | ✓ Ro5 | ✓ Clean |
CC(CCc1ccc(-c2ccc(CCO)cc2)cc1)(C(=O)NO)S(C)(=O)…
|
| CHEMBL3647111 ChEMBL | P47205 | 9.48 ~0.3 nM | 406.9 Da LogP 3.12 TPSA 107.3 | ✓ Ro5 | ✓ Clean |
CC(CCc1ccc(-c2ccc(C#N)c(Cl)c2)cc1)(C(=O)NO)S(C)…
|
| CHEMBL3647087 ChEMBL | P47205 | 9.47 ~0.3 nM | 365.4 Da LogP 2.73 TPSA 83.5 | ✓ Ro5 | ✓ Clean |
CC(CCc1ccc(-c2cccc(F)c2)cc1)(C(=O)NO)S(C)(=O)=O
|
| CHEMBL3647116 ChEMBL | P47205 | 9.47 ~0.3 nM | 381.4 Da LogP 2.44 TPSA 103.7 | ✓ Ro5 | ✓ Clean |
CC(CCc1ccc(-c2ccc(O)c(F)c2)cc1)(C(=O)NO)S(C)(=O…
|
| CHEMBL3647117 ChEMBL | P47205 | 9.47 ~0.3 nM | 379.5 Da LogP 3.04 TPSA 83.5 | ✓ Ro5 | ✓ Clean |
Cc1cc(-c2ccc(F)cc2)ccc1CCC(C)(C(=O)NO)S(C)(=O)=O
|
| CHEMBL3647143 ChEMBL | P47205 | 9.46 ~0.3 nM | 408.5 Da LogP 2.33 TPSA 113.4 | ✓ Ro5 | ✓ Clean |
CC(=O)c1ccc(-c2ccc(CCC(C)(C(=O)NO)S(C)(=O)=O)c(…
|
| CHEMBL3647095 ChEMBL | P47205 | 9.45 ~0.4 nM | 403.5 Da LogP 3.79 TPSA 83.5 | ✓ Ro5 | ✓ Clean |
CC(C)Cc1ccc(-c2ccc(CCC(C)(C(=O)NO)S(C)(=O)=O)cc…
|
| CHEMBL3647101 ChEMBL | P47205 | 9.44 ~0.4 nM | 381.9 Da LogP 3.25 TPSA 83.5 | ✓ Ro5 | ✓ Clean |
CC(CCc1ccc(-c2cccc(Cl)c2)cc1)(C(=O)NO)S(C)(=O)=O
|
| CHEMBL2012204 ChEMBL | P47205 | 9.43 ~0.4 nM | 382.4 Da LogP 3.16 TPSA 104.8 | ✓ Ro5 | ✓ Clean |
Cc1cc([C@H](O)[C@](C)(OCc2ccc(-c3ccccc3)cc2)C(=…
|
| CHEMBL3961895 ChEMBL | P47205 | 9.43 ~0.4 nM | 402.5 Da LogP 1.84 TPSA 112.6 | ✓ Ro5 | ✓ Clean |
C[C@@](CCc1ccc(-c2ccc3c(c2)C(=O)NC3)cc1)(C(=O)N…
|
| CHEMBL1956134 ChEMBL | P47205 | 9.41 ~0.4 nM | 377.5 Da LogP 2.51 TPSA 92.7 | ✓ Ro5 | ✓ Clean |
CC(CCc1ccc(OCc2ccccc2)cc1)(C(=O)NO)S(C)(=O)=O
|
| CHEMBL3647109 ChEMBL | P47205 | 9.41 ~0.4 nM | 421.5 Da LogP 2.36 TPSA 112.9 | ✓ Ro5 | ✓ Clean |
CC(CCc1ccc(-c2ccc(OCCCO)cc2)cc1)(C(=O)NO)S(C)(=…
|
| CHEMBL3647139 ChEMBL | P47205 | 9.41 ~0.4 nM | 423.5 Da LogP 1.91 TPSA 120.8 | ✓ Ro5 | ✓ Clean |
CC(CCc1ccc(-c2ccc(C(=O)CO)cc2)cc1F)(C(=O)NO)S(C…
|
| CHEMBL3647249 ChEMBL | P47205 | 9.41 ~0.4 nM | 429.9 Da LogP 3.30 TPSA 92.7 | ✓ Ro5 | ✓ Clean |
CC(CCc1ccc(OCc2ccc(Cl)cc2F)cc1)(C(=O)NO)S(C)(=O…
|
| CHEMBL2012200 ChEMBL | P47205 | 9.40 ~0.4 nM | 367.4 Da LogP 2.59 TPSA 107.5 | ✓ Ro5 | ✓ Clean |
C[C@@](OCc1ccc(-c2ccccc2)cc1)(C(=O)NO)[C@@H](O)…
|
| CHEMBL2012203 ChEMBL | P47205 | 9.40 ~0.4 nM | 368.4 Da LogP 2.86 TPSA 104.8 | ✓ Ro5 | ✓ Clean |
C[C@@](OCc1ccc(-c2ccccc2)cc1)(C(=O)NO)[C@@H](O)…
|
| CHEMBL3647091 ChEMBL | P47205 | 9.38 ~0.4 nM | 393.5 Da LogP 3.32 TPSA 83.5 | ✓ Ro5 | ✓ Clean |
CSc1cccc(-c2ccc(CCC(C)(C(=O)NO)S(C)(=O)=O)cc2)c1
|
| CHEMBL3647126 ChEMBL | P47205 | 9.37 ~0.4 nM | 390.4 Da LogP 2.61 TPSA 107.3 | ✓ Ro5 | ✓ Clean |
CC(CCc1ccc(-c2ccc(C#N)cc2)cc1F)(C(=O)NO)S(C)(=O…
|
| CHEMBL3647176 ChEMBL | P47205 | 9.36 ~0.4 nM | 351.5 Da LogP 2.89 TPSA 83.5 | ✓ Ro5 | ✓ Clean |
CC(CCc1ccc(C2=CCCCC2)cc1)(C(=O)NO)S(C)(=O)=O
|
| CHEMBL4462003 ChEMBL | P47205 | 9.36 ~0.4 nM | 364.4 Da LogP 1.25 TPSA 105.1 | ✓ Ro5 | ✓ Clean |
CC#Cc1ccc(C2=NO[C@@H](C[C@](C)(C(=O)NO)S(C)(=O)…
|
| CHEMBL3647098 ChEMBL | P47205 | 9.35 ~0.4 nM | 375.5 Da LogP 3.21 TPSA 83.5 | ✓ Ro5 | ✓ Clean |
Cc1cccc(-c2ccc(CCC(C)(C(=O)NO)S(C)(=O)=O)cc2)c1C
|
| CHEMBL3647099 ChEMBL | P47205 | 9.35 ~0.4 nM | 381.9 Da LogP 3.25 TPSA 83.5 | ✓ Ro5 | ✓ Clean |
CC(CCc1ccc(-c2ccccc2Cl)cc1)(C(=O)NO)S(C)(=O)=O
|
| CHEMBL3647154 ChEMBL | P47205 | 9.33 ~0.5 nM | 416.5 Da LogP 3.28 TPSA 96.4 | ✓ Ro5 | ✓ Clean |
CC(CCc1ccc(-c2cnc3ccccc3c2)cc1F)(C(=O)NO)S(C)(=…
|
| CHEMBL3898761 ChEMBL | P47205 | 9.33 ~0.5 nM | 488.7 Da LogP 3.85 TPSA 95.9 | ✓ Ro5 | ✓ Clean |
C[C@@](CCc1ccc(-c2ccc(OCCCN3CCCCC3)cc2)cc1)(C(=…
|
| CHEMBL3647110 ChEMBL | P47205 | 9.31 ~0.5 nM | 395.5 Da LogP 2.23 TPSA 103.7 | ✓ Ro5 | ✓ Clean |
CC(CCc1ccc(-c2ccc(CO)c(F)c2)cc1)(C(=O)NO)S(C)(=…
|
| CHEMBL260091 ChEMBL | P0A725 | 9.30 ~0.5 nM | 437.5 Da LogP 0.90 TPSA 111.1 | ✓ Ro5 | ✓ Clean |
C[C@@H](O)[C@H](NC(=O)c1ccc(C#Cc2ccc(CN3CCOCC3)…
|
| CHEMBL2164511 ChEMBL | B5ATN6 | 9.29 ~0.5 nM | 338.4 Da LogP 1.58 TPSA 109.5 | ✓ Ro5 | ✓ Clean |
C[C@@](CCc1cc(-c2ccccc2)on1)(C(=O)NO)S(C)(=O)=O
|
| CHEMBL3647167 ChEMBL | P47205 | 9.29 ~0.5 nM | 396.4 Da LogP 2.14 TPSA 105.6 | ✓ Ro5 | ✓ Clean |
COc1ccc(-c2ccc(CCC(C)(C(=O)NO)S(C)(=O)=O)cc2F)c…
|
| CHEMBL3925623 ChEMBL | P47205 | 9.29 ~0.5 nM | 476.6 Da LogP 2.31 TPSA 105.2 | ✓ Ro5 | ✓ Clean |
C[C@@](CCc1ccc(-c2ccc(OCCN3CCOCC3)cc2)cc1)(C(=O…
|
| CHEMBL3987119 ChEMBL | P47205 | 9.29 ~0.5 nM | 476.6 Da LogP 1.18 TPSA 133.2 | ✓ Ro5 | ✓ Clean |
C[C@@](CCc1ccc(-c2ccc(OCC(=O)N3CC(O)C3)cc2)cc1)…
|
| CHEMBL2023517 ChEMBL | P47205 | 9.28 ~0.5 nM | 434.8 Da LogP 2.15 TPSA 105.5 | ✓ Ro5 | ✓ Clean |
C[C@@](CCn1ccc(-c2ccc(Cl)c(F)c2F)cc1=O)(C(=O)NO…
|
| CHEMBL3647207 ChEMBL | P47205 | 9.28 ~0.5 nM | 409.5 Da LogP 2.95 TPSA 92.7 | ✓ Ro5 | ✓ Clean |
Cc1cccc(COc2ccc(CCC(C)(C(=O)NO)S(C)(=O)=O)cc2)c…
|
| EUY ChEMBL | P47205 | 9.28 ~0.5 nM | 431.5 Da LogP 0.79 TPSA 136.2 | ✓ Ro5 | ✓ Clean |
C[C@@](CCN1C=CC(=CC1=O)c2ccc(cc2)n3nccn3)(C(=O)…
|
| CHEMBL3647132 ChEMBL | P47205 | 9.27 ~0.5 nM | 389.4 Da LogP 2.13 TPSA 122.4 | ✓ Ro5 | ✓ Clean |
CC(CCc1ccc(-c2ccc3nonc3c2)cc1)(C(=O)NO)S(C)(=O)…
|
| CHEMBL3916698 ChEMBL | P47205 | 9.27 ~0.5 nM | 504.6 Da LogP 1.96 TPSA 133.2 | 1 viol. | ✓ Clean |
C[C@@](CCc1ccc(-c2ccc(OCC(=O)N3CCC(O)CC3)cc2)cc…
|
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 |
|---|---|---|---|---|---|
| ZINC113741596 ZINC | 1.000 | 437.5 Da LogP 0.90 TPSA 111.1 | ✓ Ro5 | ✓ Clean |
C[C@@H](O)[C@@H](NC(=O)c1ccc(C#Cc2ccc(CN3CCOCC3…
|
| ZINC113741598 ZINC | 1.000 | 437.5 Da LogP 0.90 TPSA 111.1 | ✓ Ro5 | ✓ Clean |
C[C@H](O)[C@@H](NC(=O)c1ccc(C#Cc2ccc(CN3CCOCC3)…
|
| ZINC2048528754 ZINC | 1.000 | 460.5 Da LogP 3.03 TPSA 104.6 | ✓ Ro5 | ✓ Clean |
C[C@H](O)c1nccn1Cc1cc(-c2ccc(C#C[C@H]3[C@@H]4CN…
|
| ZINC29049396 ZINC | 1.000 | 437.5 Da LogP 0.90 TPSA 111.1 | ✓ Ro5 | ✓ Clean |
C[C@@H](O)[C@H](NC(=O)c1ccc(C#Cc2ccc(CN3CCOCC3)…
|
| ZINC3821308 ZINC | 1.000 | 308.3 Da LogP 1.31 TPSA 89.4 | ✓ Ro5 | ✓ Clean |
CCCc1cc(C2=N[C@@H](C(=O)NO)CO2)cc(OC)c1OC
|
| ZINC39194529 ZINC | 1.000 | 214.2 Da LogP 2.76 TPSA 57.5 | ✓ Ro5 | ✓ Clean |
O=C(O)c1ccc(-c2ccccc2)cc1O
|
| ZINC594749 ZINC | 1.000 | 420.5 Da LogP 3.39 TPSA 95.5 | ✓ Ro5 | ✓ Clean |
O=C(NO)[C@@H](Cc1ccc2ccccc2c1)NS(=O)(=O)c1ccc2c…
|
| ZINC96910093 ZINC | 1.000 | 437.5 Da LogP 0.90 TPSA 111.1 | ✓ Ro5 | ✓ Clean |
C[C@H](O)[C@H](NC(=O)c1ccc(C#Cc2ccc(CN3CCOCC3)c…
|
| ZINC2048532660 ZINC | 0.875 | 350.3 Da LogP 3.83 TPSA 115.1 | ✓ Ro5 | ✓ Clean |
O=C(O)c1ccc(-c2ccc(-c3ccc(C(=O)O)c(O)c3)cc2)cc1O
|
| ZINC1405399 ZINC | 0.870 | 228.2 Da LogP 2.85 TPSA 46.5 | ✓ Ro5 | ✓ Clean |
COC(=O)c1ccc(-c2ccc(O)cc2)cc1
|
| ZINC146669761 ZINC | 0.833 | 274.2 Da LogP 2.16 TPSA 115.1 | ✓ Ro5 | ✓ Clean |
O=C(O)c1ccc(-c2ccc(C(=O)O)c(O)c2)cc1O
|
| ZINC38524069 ZINC | 0.813 | 206.7 Da LogP 2.78 TPSA 17.8 | ✓ Ro5 | ✓ Clean |
Clc1ccc(CCn2ccnc2)cc1
|
| ZINC642881572 ZINC | 0.769 | 486.4 Da LogP 4.90 TPSA 172.6 | 1 viol. | ✓ Clean |
O=C(O)c1ccc(-c2cc(-c3ccc(C(=O)O)c(O)c3)cc(-c3cc…
|
| ZINC65349487 ZINC | 0.750 | 228.2 Da LogP 3.07 TPSA 57.5 | ✓ Ro5 | ✓ Clean |
Cc1ccc(-c2ccc(C(=O)O)c(O)c2)cc1
|
| ZINC65350653 ZINC | 0.750 | 258.2 Da LogP 2.46 TPSA 94.8 | ✓ Ro5 | ✓ Clean |
O=C(O)c1ccc(-c2ccc(C(=O)O)c(O)c2)cc1
|
| ZINC135919787 ZINC | 0.727 | 326.3 Da LogP 2.33 TPSA 86.7 | ✓ Ro5 | Alert |
COC(=O)c1ccc(C(=O)C(=O)c2ccc(C(=O)OC)cc2)cc1
|
| ZINC47206891 ZINC | 0.724 | 232.2 Da LogP 2.90 TPSA 57.5 | ✓ Ro5 | ✓ Clean |
O=C(O)c1ccc(-c2ccc(F)cc2)cc1O
|
| ZINC65350341 ZINC | 0.724 | 248.7 Da LogP 3.41 TPSA 57.5 | ✓ Ro5 | ✓ Clean |
O=C(O)c1ccc(-c2ccc(Cl)cc2)cc1O
|
| ZINC8156616 ZINC | 0.723 | 419.5 Da LogP 4.06 TPSA 72.5 | ✓ Ro5 | ✓ Clean |
COC(=O)[C@@H](Cc1ccc2ccccc2c1)NS(=O)(=O)c1ccc2c…
|
| ZINC8156617 ZINC | 0.723 | 419.5 Da LogP 4.06 TPSA 72.5 | ✓ Ro5 | ✓ Clean |
COC(=O)[C@H](Cc1ccc2ccccc2c1)NS(=O)(=O)c1ccc2cc…
|
| ZINC19439371 ZINC | 0.721 | 248.2 Da LogP 1.87 TPSA 64.4 | ✓ Ro5 | ✓ Clean |
C[C@H](N)C(=O)Nc1cccc(OC(F)(F)F)c1
|
| ZINC1577073 ZINC | 0.714 | 214.2 Da LogP 2.76 TPSA 57.5 | ✓ Ro5 | ✓ Clean |
O=C(O)c1cc(-c2ccccc2)ccc1O
|
| ZINC1602105 ZINC | 0.704 | 242.2 Da LogP 2.75 TPSA 74.6 | ✓ Ro5 | ✓ Clean |
O=C(O)c1ccc(-c2ccccc2)cc1C(=O)O
|
| ZINC199959566 ZINC | 0.704 | 427.4 Da LogP 1.29 TPSA 124.7 | ✓ Ro5 | ✓ Clean |
C[C@](O)(C(F)F)[C@@H](NC(=O)c1ccc(C#CC#Cc2ccc(N…
|
| ZINC2048532849 ZINC | 0.700 | 400.4 Da LogP 4.98 TPSA 115.1 | ✓ Ro5 | ✓ Clean |
O=C(O)c1ccc(-c2ccc(-c3ccc(C(=O)O)c(O)c3)c3ccccc…
|
| ZINC25391705 ZINC | 0.700 | 320.4 Da LogP 2.34 TPSA 58.2 | ✓ Ro5 | ✓ Clean |
CCCNC(=O)CNC(=O)c1ccc(C#Cc2ccccc2)cc1
|
| ZINC47216577 ZINC | 0.700 | 215.2 Da LogP 2.15 TPSA 70.4 | ✓ Ro5 | ✓ Clean |
O=C(O)c1ccc(-c2ccncc2)cc1O
|
| ZINC132343 ZINC | 0.696 | 270.3 Da LogP 2.93 TPSA 52.6 | ✓ Ro5 | ✓ Clean |
COC(=O)c1ccc(-c2ccc(C(=O)OC)cc2)cc1
|
| ZINC5064717 ZINC | 0.696 | 298.3 Da LogP 2.49 TPSA 69.7 | ✓ Ro5 | ✓ Clean |
COC(=O)c1ccc(C(=O)c2ccc(C(=O)OC)cc2)cc1
|
| ZINC13545127 ZINC | 0.690 | 302.4 Da LogP 2.99 TPSA 70.6 | ✓ Ro5 | ✓ Clean |
COC(=O)c1ccc(NC(=S)Nc2ccc(O)cc2)cc1
|
| ZINC507388719 ZINC | 0.688 | 430.5 Da LogP 4.37 TPSA 75.3 | ✓ Ro5 | ✓ Clean |
O=C(Nc1ccccc1)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc2c…
|
| ZINC641941916 ZINC | 0.688 | 430.5 Da LogP 4.37 TPSA 75.3 | ✓ Ro5 | ✓ Clean |
O=C(Nc1ccccc1)[C@@H](Cc1ccccc1)NS(=O)(=O)c1ccc2…
|
| ZINC419605684 ZINC | 0.684 | 266.8 Da LogP 3.51 TPSA 17.8 | ✓ Ro5 | ✓ Clean |
Clc1ccc(CCSCCn2ccnc2)cc1
|
| ZINC70422953 ZINC | 0.674 | 228.3 Da LogP 3.64 TPSA 17.8 | ✓ Ro5 | ✓ Clean |
CC(C)c1nccn1CCCc1ccccc1
|
| ZINC584906746 ZINC | 0.674 | 352.4 Da LogP 1.32 TPSA 101.7 | ✓ Ro5 | ✓ Clean |
COC(=O)[C@@H](NC(=O)c1ccc(C#Cc2ccc(N)cc2)cc1)[C…
|
| ZINC850356 ZINC | 0.674 | 355.4 Da LogP 2.81 TPSA 83.5 | ✓ Ro5 | ✓ Clean |
O=C(O)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc2ccccc2c1
|
| ZINC850357 ZINC | 0.674 | 355.4 Da LogP 2.81 TPSA 83.5 | ✓ Ro5 | ✓ Clean |
O=C(O)[C@@H](Cc1ccccc1)NS(=O)(=O)c1ccc2ccccc2c1
|
| ZINC24262352 ZINC | 0.673 | 444.6 Da LogP 4.05 TPSA 75.3 | ✓ Ro5 | ✓ Clean |
O=C(NCc1ccccc1)[C@@H](Cc1ccccc1)NS(=O)(=O)c1ccc…
|
| ZINC24262356 ZINC | 0.673 | 444.6 Da LogP 4.05 TPSA 75.3 | ✓ Ro5 | ✓ Clean |
O=C(NCc1ccccc1)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc2…
|
| ZINC34874283 ZINC | 0.667 | 249.7 Da LogP 2.72 TPSA 29.9 | ✓ Ro5 | ✓ Clean |
Clc1ccc(CNCCCn2ccnc2)cc1
|
| ZINC65354881 ZINC | 0.667 | 302.2 Da LogP 2.15 TPSA 132.1 | ✓ Ro5 | ✓ Clean |
O=C(O)c1cc(C(=O)O)cc(-c2ccc(C(=O)O)c(O)c2)c1
|
| ZINC91504286 ZINC | 0.658 | 254.3 Da LogP 3.53 TPSA 17.8 | ✓ Ro5 | ✓ Clean |
FC(F)(F)c1ccc(CCCn2ccnc2)cc1
|
| ZINC1621061 ZINC | 0.656 | 241.3 Da LogP 2.76 TPSA 40.5 | ✓ Ro5 | ✓ Clean |
CN(C)C(=O)c1ccc(-c2ccccc2)cc1O
|
| ZINC74938293 ZINC | 0.656 | 228.2 Da LogP 2.85 TPSA 46.5 | ✓ Ro5 | ✓ Clean |
COC(=O)c1ccc(-c2ccccc2)cc1O
|
| ZINC144699724 ZINC | 0.652 | 412.4 Da LogP 1.36 TPSA 114.7 | ✓ Ro5 | ✓ Clean |
COc1ccc(-c2ccn(CC[C@@](C)(C(=O)NO)S(C)(=O)=O)c(…
|
| ZINC72315409 ZINC | 0.652 | 412.4 Da LogP 1.36 TPSA 114.7 | ✓ Ro5 | ✓ Clean |
COc1ccc(-c2ccn(CC[C@](C)(C(=O)NO)S(C)(=O)=O)c(=…
|
| ZINC113769704 ZINC | 0.649 | 279.2 Da LogP 3.67 TPSA 17.8 | ✓ Ro5 | ✓ Clean |
Brc1ccc(CCCCn2ccnc2)cc1
|
| ZINC19014718 ZINC | 0.647 | 259.3 Da LogP 0.84 TPSA 95.1 | ✓ Ro5 | ✓ Clean |
O=C(N[C@@H](Cc1cnc[nH]1)C(=O)O)c1ccccc1
|
| ZINC6637991 ZINC | 0.645 | 282.3 Da LogP 3.07 TPSA 63.6 | ✓ Ro5 | ✓ Clean |
COC(=O)c1ccc(/C=C/C(=O)c2ccc(O)cc2)cc1
|
| ZINC1651538 ZINC | 0.643 | 202.2 Da LogP 2.33 TPSA 46.5 | ✓ Ro5 | ✓ Clean |
COC(=O)c1ccc2cc(O)ccc2c1
|
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.