Length
264
Pocket druggability (P2Rank · AlphaFold DB model)
0.942
Direct ligand evidence
0
196 total records
Functional annotation
1 EC
5 GO
Target summary
Promising target candidate with multiple supporting evidence streams.
Automated synthesis of the evidence currently loaded. Review the underlying records before prioritizing this protein.
Main supporting evidence
Core gene across strains
Marked as conserved by both pan-genome tools: Roary and CoreCruncher.
Second pocket predictor agrees
P2Rank predicted binding-site probability 0.94.
Structure available
AlphaFold DB model + ColabFold model
Ligand evidence via structure/bioactivity
46 structural and 100 bioactivity records.
Risks to review
Human similarity
Top human hit identity: 50.725%. This target also has a predicted binding pocket (P2Rank 0.94) — check the ligand evidence before deprioritizing on off-target risk alone.
Microbiome similarity
338 of 4744 screened genomes (7.1%) have a significant similarity hit. This target also has a predicted binding pocket (P2Rank 0.94) — check the ligand evidence before deprioritizing on off-target risk alone.
Best pocket may be a modeling artifact
FPocket selected-pocket score 0.86, 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
- Hit
- Human identity (%)
- 50.725 Lower values reduce human off-target concern.
- Human E-value
- 5.05e-17
- Gut microbiome similarity
- 7.1% of screened genomes Lower prevalence suggests narrower overlap with the screened gut microbiome.
Essentiality
- Essential (DEG)
- Y
- DEG identity (%)
- 96.212 Higher values support similarity to known essential genes.
- DEG E-value
- 0.0 Smaller values mean stronger essential-gene similarity.
Structure confidence
- ColabFold pLDDT
- 98.27 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)
0.942
Druggability (FPocket)
0.865
ColabFold model
Core conservation
Conserved core gene
Gut microbiome
338 / 4744
genomes with a hit
Sequence
Primary amino-acid sequence viewer.
MAISIKTSEDIEKMRVAGRLAAEVLEMIEPYVKPGVSTGELDRICNDYIVNEQKAISACLGYHGYPKSVCISVNEVVCHGIPDDGKLLKDGDIVNIDVTVIKDDFHGDTSKMFIVGKPTILGERLCRITQESLYLALRMVKPGINLRAIGAAIQKFVEAEGFSVVREYCGHGIGRGFHEEPQVLHYDSPETNVVLKPGMTFTIEPMVNAGKKEIRSMKDGWTVKTKDRSLSAQYEHTIVVTDNGCEILTLRKDDTIPAIISHDE
Functional annotations
Enzyme classification and Gene Ontology terms linked to this protein.
1 EC
5 GO
Subcellular localization
- Localization
- Cytoplasmic
Enzyme Commission (EC)
1Gene Ontology (GO)
5- GO:0006508 The hydrolysis of proteins into smaller polypeptides and/or amino acids by cleavage of their peptide bonds.
- GO:0070006 Catalysis of the hydrolysis of a single N-terminal amino acid residue from a polypeptide chain by a mechanism in which water acts as a nucleophile, one or two metal ions hold the water molecule in place, and charged amino acid side chains are ligands for the metal ions.
- GO:0005829 The part of the cytoplasm that does not contain organelles but which does contain other particulate matter, such as protein complexes.
- GO:0004239 Catalysis of the release of N-terminal initiator methionine from peptides.
- GO:0005506 Binding to an iron (Fe) ion.
Sequence domains and features
Domain and signature matches imported from InterPro and related databases.
24 records
Show feature table
| Start | End | DB | Term | Name |
|---|---|---|---|---|
| 193 | 205 | PRINTS | PR00599 | Methionine aminopeptidase-1 signature |
| 193 | 205 | InterPro | IPR001714 | Peptidase M24, methionine aminopeptidase |
| 92 | 108 | PRINTS | PR00599 | Methionine aminopeptidase-1 signature |
| 92 | 108 | InterPro | IPR001714 | Peptidase M24, methionine aminopeptidase |
| 162 | 174 | PRINTS | PR00599 | Methionine aminopeptidase-1 signature |
| 162 | 174 | InterPro | IPR001714 | Peptidase M24, methionine aminopeptidase |
| 69 | 82 | PRINTS | PR00599 | Methionine aminopeptidase-1 signature |
| 69 | 82 | InterPro | IPR001714 | Peptidase M24, methionine aminopeptidase |
| 3 | 251 | PANTHER | PTHR43330 | METHIONINE AMINOPEPTIDASE |
| 3 | 251 | Hamap | MF_01974 | Methionine aminopeptidase [map]. |
| 3 | 251 | InterPro | IPR002467 | Peptidase M24A, methionine aminopeptidase, subfamily 1 |
| 3 | 250 | NCBIfam | TIGR00500 | methionine aminopeptidase, type I |
| 3 | 250 | InterPro | IPR002467 | Peptidase M24A, methionine aminopeptidase, subfamily 1 |
| 2 | 263 | Gene3D | G3DSA:3.90.230.10 | Creatinase/methionine aminopeptidase superfamily |
| 2 | 263 | InterPro | IPR036005 | Creatinase/aminopeptidase-like |
| 3 | 255 | SUPERFAMILY | SSF55920 | Creatinase/aminopeptidase |
| 3 | 255 | InterPro | IPR036005 | Creatinase/aminopeptidase-like |
| 2 | 262 | FunFam | G3DSA:3.90.230.10:FF:000001 | Methionine aminopeptidase |
| 168 | 186 | ProSitePatterns | PS00680 | Methionine aminopeptidase subfamily 1 signature. |
| 168 | 186 | InterPro | IPR002467 | Peptidase M24A, methionine aminopeptidase, subfamily 1 |
| 11 | 250 | CDD | cd01086 | MetAP1 |
| 11 | 250 | InterPro | IPR002467 | Peptidase M24A, methionine aminopeptidase, subfamily 1 |
| 12 | 242 | Pfam | PF00557 | Metallopeptidase family M24 |
| 12 | 242 | InterPro | IPR000994 | Peptidase M24 |
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
0.942
Likely same site as FPocket 1
1.6 Å
16 shared residues
89% of smaller site
Show in viewer
Surrounding area
Pocket 2
P2Rank #2
0.046
Surrounding area
Pocket 3
P2Rank #3
0.03
Surrounding area
Binding pockets · FPocket
Druggability (FPocket): high ≥ 0.7 · medium 0.4–0.69 · low < 0.4
Pocket 1
FPocket #1
0.865
Unusual size
Likely same site as P2Rank 1
1.6 Å
16 shared residues
89% of smaller site
Show in viewer
Surrounding area
Residue sets
UniProt: Binding site:108-108
UniProt: Binding site:171-171
UniProt: Binding site:178-178
UniProt: Binding site:204-204
UniProt: Binding site:235-235
UniProt: Binding site:79-79
UniProt: Binding site:97-97
Binding pockets · P2Rank
Druggability (P2Rank): high ≥ 0.5 · medium 0.2–0.49 · low < 0.2
Pocket 1
P2Rank #1
0.953
Likely same site as FPocket 1
2.2 Å
20 shared residues
95% of smaller site
Show in viewer
Surrounding area
Pocket 2
P2Rank #2
0.078
Surrounding area
Pocket 3
P2Rank #3
0.059
Surrounding area
Pocket 4
P2Rank #4
0.003
Surrounding area
Binding pockets · FPocket
Druggability (FPocket): high ≥ 0.7 · medium 0.4–0.69 · low < 0.4
Pocket 1
FPocket #1
0.68
Unusual size
Likely same site as P2Rank 1
2.2 Å
20 shared residues
95% of smaller site
Show in viewer
Surrounding area
Residue sets
UniProt: Binding site:108-108
UniProt: Binding site:171-171
UniProt: Binding site:178-178
UniProt: Binding site:204-204
UniProt: Binding site:235-235
UniProt: Binding site:79-79
UniProt: Binding site:97-97
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_A0A0H3GJN3
|
AlphaFold DB | — | — | full sequence | — | Viewing |
|
ColabFold
VK055_2384
|
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.
196 records
Chemistry signal
Structural and bioactivity evidence are both available for this target.
Direct evidence
0
same-protein records
Transferred evidence
146
records from similar proteins
Structural ligands
46
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 |
|---|---|---|---|---|---|---|
| 1AY RCSB PDB | P53582 | 506.5 Da LogP 6.92 TPSA 62.7 | 2 viol. | ✓ Clean |
Cc1c(c(nc(n1)c2ccc(cn2)Cl)NC[C@@H](c3ccccc3)NCC…
|
|
| 4L9 RCSB PDB | P0AE18 | 441.5 Da LogP 2.66 TPSA 78.5 | ✓ Ro5 | ✓ Clean |
C[C@@H](C(=O)N[C@H]1CC=C[C@@H](N(C1=O)C)c2ccccc…
|
|
| 7NP RCSB PDB | C3TPN7 | 190.2 Da LogP 2.46 TPSA 26.3 | ✓ Ro5 | ✓ Clean |
C[C@H]1CCc2ccc(cc2C1=O)OC
|
|
| A05 RCSB PDB | P0AE18 | 267.6 Da LogP 3.21 TPSA 93.6 | ✓ Ro5 | ✓ Clean |
c1cc(c(cc1[N+](=O)[O-])Cl)c2ccc(o2)C(=O)O
|
|
| A18 RCSB PDB | P0AE18 | 236.7 Da LogP 3.22 TPSA 50.4 | ✓ Ro5 | ✓ Clean |
c1ccc(c(c1)Cc2ccc(o2)C(=O)O)Cl
|
|
| B23 RCSB PDB | P0AE18 | 233.2 Da LogP 2.55 TPSA 93.6 | ✓ Ro5 | ✓ Clean |
c1ccc(c(c1)c2ccc(o2)C(=O)O)[N+](=O)[O-]
|
|
| CT0 RCSB PDB | P0AE18 | 239.3 Da LogP 1.14 TPSA 71.1 | ✓ Ro5 | ✓ Clean |
c1csc(n1)NC(=O)C(=O)NC2CCCC2
|
|
| EYF RCSB PDB | P53582 | 297.3 Da LogP 2.21 TPSA 76.4 | ✓ Ro5 | ✓ Clean |
COc1cccc(c1)Cn2ccc3c2ncc(c3)C(=O)NO
|
|
| EYL RCSB PDB | P53582 | 267.3 Da LogP 2.20 TPSA 67.2 | ✓ Ro5 | ✓ Clean |
c1ccc(cc1)Cn2ccc3c2nccc3C(=O)NO
|
|
| FZ1 RCSB PDB | P53582 | 397.5 Da LogP 4.03 TPSA 54.4 | ✓ Ro5 | Alert |
COc1ccc(cc1)N2CCN(CC2)c3c4ccccc4nc(n3)c5ccccn5
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| HCM RCSB PDB | P9WK19 | 181.3 Da LogP 0.80 TPSA 63.3 | ✓ Ro5 | ✓ Clean |
CSSCC[C@@H](C(=O)O)N
|
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| HED RCSB PDB | P9WK19 | 154.3 Da LogP 0.35 TPSA 40.5 | ✓ Ro5 | ✓ Clean |
C(CSSCCO)O
|
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| MF3 RCSB PDB | P0AE18 | 203.2 Da LogP 1.04 TPSA 63.3 | ✓ Ro5 | ✓ Clean |
C(CSC(F)(F)F)[C@@H](C(=O)O)N
|
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| MPH RCSB PDB | P0AE18 | 185.2 Da LogP 0.20 TPSA 83.6 | ✓ Ro5 | ✓ Clean |
CSCC[C@H](N)P(=O)(O)O
|
|
| MPJ RCSB PDB | P0AE18 | 169.2 Da LogP 0.49 TPSA 63.3 | ✓ Ro5 | ✓ Clean |
CSCC[C@H](N)[P@H](=O)O
|
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| NLP RCSB PDB | P0AE18 | 167.1 Da LogP 0.64 TPSA 83.6 | ✓ Ro5 | ✓ Clean |
CCCC[C@H](N)P(=O)(O)O
|
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| OVA RCSB PDB | P53582 | 298.4 Da LogP 1.36 TPSA 79.3 | ✓ Ro5 | ✓ Clean |
CC(=CC[C@@H]1[C@@](O1)(C)[C@]2([C@@H](C(=O)CC[C…
|
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| PVP RCSB PDB | P53582 | 333.8 Da LogP 1.61 TPSA 65.4 | ✓ Ro5 | ✓ Clean |
Cc1c(c(nc(n1)c2ccccn2)N3CCN(CC3)CCO)Cl
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| Q02 RCSB PDB | P53582 | 187.1 Da LogP 0.82 TPSA 83.6 | ✓ Ro5 | ✓ Clean |
c1ccc(cc1)[C@H](N)P(=O)(O)O
|
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| Q03 RCSB PDB | P53582 | 193.2 Da LogP 1.03 TPSA 83.6 | ✓ Ro5 | ✓ Clean |
C1CCC(CC1)[C@H](N)P(=O)(O)O
|
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| Q04 RCSB PDB | P53582 | 207.2 Da LogP 1.42 TPSA 83.6 | ✓ Ro5 | ✓ Clean |
C1CCC(CC1)C[C@H](N)P(=O)(O)O
|
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| Q06 RCSB PDB | P53582 | 207.2 Da LogP 1.42 TPSA 83.6 | ✓ Ro5 | ✓ Clean |
C1CCC(C1)CC[C@H](N)P(=O)(O)O
|
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| Q07 RCSB PDB | P53582 | 181.2 Da LogP 0.89 TPSA 83.6 | ✓ Ro5 | ✓ Clean |
CCC[C@H](C)[C@H](N)P(=O)(O)O
|
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| Q08 RCSB PDB | P53582 | 209.2 Da LogP 1.67 TPSA 83.6 | ✓ Ro5 | ✓ Clean |
CCCC(CCC)[C@H](N)P(=O)(O)O
|
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| QMS RCSB PDB | P0AE18 | 222.3 Da LogP 1.61 TPSA 59.1 | ✓ Ro5 | ✓ Clean |
CS(=O)(=O)Nc1cccc2c1nccc2
|
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| SHX RCSB PDB | P53582 | 367.8 Da LogP 3.01 TPSA 93.8 | ✓ Ro5 | ✓ Clean |
Cc1c(c(nc(n1)c2ccccn2)N[C@H](Cc3ccccc3)C(=O)N)Cl
|
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| T03 RCSB PDB | P9WK19 | 209.2 Da LogP 2.24 TPSA 41.6 | ✓ Ro5 | ✓ Clean |
c1cc(ccc1CSc2[nH]cnn2)F
|
|
| T07 RCSB PDB | P9WK19 | 275.2 Da LogP 2.99 TPSA 67.6 | ✓ Ro5 | ✓ Clean |
c1cc(c(cc1Cl)Cl)CSc2[nH]c(nn2)N
|
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| TFD RCSB PDB | P53582 | 408.8 Da LogP 4.44 TPSA 75.6 | ✓ Ro5 | ✓ Clean |
Cc1c(c(nc(n1)c2ccccn2)NCCNc3cccc(n3)C(F)(F)F)Cl
|
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| TFV RCSB PDB | P53582 | 408.8 Da LogP 4.44 TPSA 75.6 | ✓ Ro5 | ✓ Clean |
Cc1c(c(nc(n1)c2ccccn2)NCCNc3ccc(cn3)C(F)(F)F)Cl
|
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| TN4 RCSB PDB | P53582 | 403.9 Da LogP 2.54 TPSA 97.4 | ✓ Ro5 | ✓ Clean |
CC(=CC[C@@H]1C(O1)(C)[C@H]2[C@@H]([C@@H](CC[C@@…
|
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| U11 RCSB PDB | P0AE18 | 391.3 Da LogP -0.14 TPSA 130.8 | ✓ Ro5 | ✓ Clean |
C[C@@H](C(=O)NCC(=O)OC)NC(=O)[C@H]([C@@H](c1ccc…
|
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| U12 RCSB PDB | P0AE18 | 268.2 Da LogP 3.36 TPSA 99.3 | ✓ Ro5 | Alert |
c1cc(cc(c1)/N=N/C2=C(N=NC2=N)N)C(F)(F)F
|
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| U13 RCSB PDB | P0AE18 | 218.2 Da LogP 2.48 TPSA 99.3 | ✓ Ro5 | Alert |
[H]/N=C/1\C(=C(N=N1)N)/N=N/c2ccc(cc2)F
|
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| U14 RCSB PDB | P0AE18 | 244.2 Da LogP 2.04 TPSA 136.6 | ✓ Ro5 | Alert |
[H]/N=C\1/C(=C(N=N1)N)/N=N/c2cccc(c2)C(=O)O
|
|
| U15 RCSB PDB | P0AE18 | 393.5 Da LogP 0.56 TPSA 130.8 | ✓ Ro5 | ✓ Clean |
Cc1ccc(cc1)[C@H]([C@@H](C(=O)N[C@@H](C)C(=O)N[C…
|
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| U16 RCSB PDB | P0AE18 | 421.5 Da LogP 1.38 TPSA 130.8 | ✓ Ro5 | ✓ Clean |
CC(C)C[C@H](C(=O)OC)NC(=O)[C@H](C)NC(=O)[C@H]([…
|
|
| U17 RCSB PDB | P0AE18 | 375.5 Da LogP -0.95 TPSA 151.0 | ✓ Ro5 | ✓ Clean |
CCCC[C@H]([C@@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](C…
|
|
| U19 RCSB PDB | P0AE18 | 268.2 Da LogP 3.36 TPSA 99.3 | ✓ Ro5 | Alert |
[H]/N=C\1/C(=C(N=N1)N)/N=N/c2ccccc2C(F)(F)F
|
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| W29 RCSB PDB | P0AE18 | 220.3 Da LogP 3.39 TPSA 40.5 | ✓ Ro5 | Alert |
CCc1ccsc1c2ccc(c(c2)O)O
|
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| Y02 RCSB PDB | P9WK19 | 423.6 Da LogP 1.81 TPSA 108.3 | ✓ Ro5 | ✓ Clean |
Cc1cc(c(c(c1)C)OCCNC(=O)[C@@H]([C@@H]([C@H]([C@…
|
|
| Y08 RCSB PDB | P9WK19 | 426.6 Da LogP 0.45 TPSA 119.3 | ✓ Ro5 | ✓ Clean |
CC(C)(C)/C=C/[C@H]([C@@H]([C@H]([C@H](C(=O)NC[C…
|
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| Y10 RCSB PDB | P9WK19 | 377.5 Da LogP 0.97 TPSA 99.0 | ✓ Ro5 | ✓ Clean |
CC(C)(C)/C=C/[C@H]([C@@H]([C@H]([C@H](C(=O)NC1C…
|
|
| Y16 RCSB PDB | P9WK19 | 318.4 Da LogP -1.71 TPSA 142.1 | ✓ Ro5 | ✓ Clean |
CC(C)(C)/C=C/[C@H]([C@@H]([C@H]([C@H](C(=O)NCC(…
|
|
| YE6 RCSB PDB | P0AE18 | 236.7 Da LogP 2.20 TPSA 68.3 | ✓ Ro5 | ✓ Clean |
c1ccc(c(c1)c2ccc(o2)C(=O)NN)Cl
|
|
| YZ6 RCSB PDB | P53582 | 445.6 Da LogP 2.62 TPSA 112.2 | ✓ Ro5 | ✓ Clean |
CC(C)(C)/C=C/[C@H]([C@@H]([C@H]([C@H](C(=O)NCC[…
|
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 |
|---|---|---|---|---|---|---|
| CHEMBL188263 ChEMBL | P0AE18 | 8.00 ~10.0 nM | 308.4 Da LogP 2.84 TPSA 58.1 | ✓ Ro5 | ✓ Clean |
O=C(Nc1nccs1)c1ncsc1CN1CCCCC1
|
| CHEMBL188976 ChEMBL | P0AE18 | 7.64 ~22.9 nM | 375.5 Da LogP 3.79 TPSA 73.3 | ✓ Ro5 | ✓ Clean |
COc1ccc(C(Cc2scnc2C(=O)Nc2nccs2)OC)cc1
|
| CHEMBL359683 ChEMBL | P0AE18 | 7.62 ~24.0 nM | 322.4 Da LogP 2.98 TPSA 84.0 | ✓ Ro5 | ✓ Clean |
O=C(Nc1nccs1)c1ncsc1NC(=O)C1CCCC1
|
| CHEMBL188845 ChEMBL | P0AE18 | 7.60 ~25.1 nM | 294.4 Da LogP 2.45 TPSA 58.1 | ✓ Ro5 | ✓ Clean |
O=C(Nc1nccs1)c1ncsc1CN1CCCC1
|
| CHEMBL363943 ChEMBL | P0AE18 | 7.55 ~28.2 nM | 325.5 Da LogP 3.46 TPSA 64.1 | ✓ Ro5 | ✓ Clean |
CCOC(Cc1scnc1C(=O)Nc1nccs1)C(C)C
|
| CHEMBL180070 ChEMBL | P0AE18 | 7.54 ~28.8 nM | 374.4 Da LogP 3.01 TPSA 93.2 | ✓ Ro5 | ✓ Clean |
O=C(COCc1ccccc1)Nc1scnc1C(=O)Nc1nccs1
|
| CHEMBL366071 ChEMBL | P0AE18 | 7.48 ~33.1 nM | 373.5 Da LogP 3.18 TPSA 81.2 | ✓ Ro5 | ✓ Clean |
O=C(Cc1ccccc1)OCCc1scnc1C(=O)Nc1nccs1
|
| CHEMBL371393 ChEMBL | P0AE18 | 7.48 ~33.1 nM | 379.9 Da LogP 4.44 TPSA 64.1 | ✓ Ro5 | ✓ Clean |
COC(Cc1scnc1C(=O)Nc1nccs1)c1ccc(Cl)cc1
|
| CHEMBL189688 ChEMBL | P0AE18 | 7.47 ~33.9 nM | 363.4 Da LogP 3.92 TPSA 64.1 | ✓ Ro5 | ✓ Clean |
COC(Cc1scnc1C(=O)Nc1nccs1)c1ccccc1F
|
| CHEMBL362123 ChEMBL | P0AE18 | 7.46 ~34.7 nM | 375.5 Da LogP 3.79 TPSA 73.3 | ✓ Ro5 | ✓ Clean |
COc1ccccc1C(Cc1scnc1C(=O)Nc1nccs1)OC
|
| CHEMBL2392907 ChEMBL | P53582 | 7.44 ~36.3 nM | 528.5 Da LogP 4.11 TPSA 95.1 | 1 viol. | ✓ Clean |
Cc1nc(-c2ccc(Cl)cn2)nc(NC[C@H](NC(=O)CCCN2CCNCC…
|
| CHEMBL361480 ChEMBL | P0AE18 | 7.44 ~36.3 nM | 345.4 Da LogP 3.78 TPSA 64.1 | ✓ Ro5 | ✓ Clean |
CO[C@H](Cc1scnc1C(=O)Nc1nccs1)c1ccccc1
|
| CHEMBL363299 ChEMBL | P0AE18 | 7.43 ~37.2 nM | 363.4 Da LogP 3.92 TPSA 64.1 | ✓ Ro5 | ✓ Clean |
COC(Cc1scnc1C(=O)Nc1nccs1)c1cccc(F)c1
|
| CHEMBL360955 ChEMBL | P0AE18 | 7.40 ~39.8 nM | 308.4 Da LogP 2.59 TPSA 84.0 | ✓ Ro5 | ✓ Clean |
O=C(Nc1nccs1)c1ncsc1NC(=O)C1CCC1
|
| CHEMBL188575 ChEMBL | P0AE18 | 7.39 ~40.7 nM | 359.4 Da LogP 3.25 TPSA 81.2 | ✓ Ro5 | ✓ Clean |
O=C(OCCc1scnc1C(=O)Nc1nccs1)c1ccccc1
|
| CHEMBL178815 ChEMBL | P0AE18 | 7.38 ~41.7 nM | 294.4 Da LogP 2.20 TPSA 84.0 | ✓ Ro5 | ✓ Clean |
O=C(Nc1nccs1)c1ncsc1NC(=O)C1CC1
|
| CHEMBL365192 ChEMBL | P0AE18 | 7.37 ~42.7 nM | 345.4 Da LogP 3.78 TPSA 64.1 | ✓ Ro5 | ✓ Clean |
COC(Cc1scnc1C(=O)Nc1nccs1)c1ccccc1
|
| CHEMBL359851 ChEMBL | P0AE18 | 7.36 ~43.7 nM | 308.4 Da LogP 2.61 TPSA 84.0 | ✓ Ro5 | ✓ Clean |
C=CC(C)C(=O)Nc1scnc1C(=O)Nc1nccs1
|
| CHEMBL188429 ChEMBL | P0AE18 | 7.35 ~44.7 nM | 322.5 Da LogP 2.88 TPSA 58.1 | ✓ Ro5 | ✓ Clean |
O=C(Nc1nccs1)c1ncsc1CCN1CCCCC1
|
| CHEMBL1329554 ChEMBL | P53582 | 7.31 ~49.0 nM | 292.3 Da LogP 2.53 TPSA 51.1 | ✓ Ro5 | ✓ Clean |
c1ccc(-c2nc(N3CCOCC3)c3ccccc3n2)nc1
|
| CHEMBL2392906 ChEMBL | P53582 | 7.31 ~49.0 nM | 512.0 Da LogP 3.59 TPSA 95.1 | 1 viol. | ✓ Clean |
Cc1nc(-c2ccc(F)cn2)nc(NC[C@H](NC(=O)CCCN2CCNCC2…
|
| CHEMBL190357 ChEMBL | P0AE18 | 7.27 ~53.7 nM | 351.5 Da LogP 3.99 TPSA 64.1 | ✓ Ro5 | ✓ Clean |
COC(Cc1scnc1C(=O)Nc1nccs1)C1CCCCC1
|
| CHEMBL367801 ChEMBL | P0AE18 | 7.27 ~53.7 nM | 294.4 Da LogP 2.37 TPSA 84.0 | ✓ Ro5 | ✓ Clean |
C=CCC(=O)Nc1scnc1C(=O)Nc1nccs1
|
| CHEMBL188053 ChEMBL | P0AE18 | 7.26 ~55.0 nM | 310.4 Da LogP 1.68 TPSA 67.4 | ✓ Ro5 | ✓ Clean |
O=C(Nc1nccs1)c1ncsc1CN1CCOCC1
|
| CHEMBL441389 ChEMBL | P0AE18 | 7.24 ~57.5 nM | 363.4 Da LogP 3.92 TPSA 64.1 | ✓ Ro5 | ✓ Clean |
COC(Cc1scnc1C(=O)Nc1nccs1)c1ccc(F)cc1
|
| CHEMBL176607 ChEMBL | P0AE18 | 7.22 ~60.3 nM | 326.4 Da LogP 3.20 TPSA 93.2 | ✓ Ro5 | ✓ Clean |
CC(C)(C)OC(=O)Nc1scnc1C(=O)Nc1nccs1
|
| CHEMBL190342 ChEMBL | P0AE18 | 7.21 ~61.7 nM | 331.4 Da LogP 3.59 TPSA 64.1 | ✓ Ro5 | ✓ Clean |
COC(c1ccccc1)c1scnc1C(=O)Nc1nccs1
|
| CHEMBL2392932 ChEMBL | P53582 | 7.20 ~63.1 nM | 463.4 Da LogP 6.98 TPSA 50.7 | 1 viol. | ✓ Clean |
Cc1nc(-c2ccc(Cl)cn2)nc(NCC(CCc2ccccc2)c2ccccc2)…
|
| CHEMBL179543 ChEMBL | P0AE18 | 7.19 ~64.6 nM | 315.4 Da LogP 3.64 TPSA 54.9 | ✓ Ro5 | ✓ Clean |
O=C(Nc1nccs1)c1ncsc1CCc1ccccc1
|
| CHEMBL186028 ChEMBL | P0AE18 | 7.18 ~66.1 nM | 345.4 Da LogP 3.78 TPSA 64.1 | ✓ Ro5 | ✓ Clean |
CO[C@@H](Cc1scnc1C(=O)Nc1nccs1)c1ccccc1
|
| CHEMBL360353 ChEMBL | P0AE18 | 7.18 ~66.1 nM | 340.4 Da LogP 1.74 TPSA 110.3 | ✓ Ro5 | ✓ Clean |
CCOC(=O)CC(=O)Nc1scnc1C(=O)Nc1nccs1
|
| CHEMBL188195 ChEMBL | P0AE18 | 7.16 ~69.2 nM | 297.4 Da LogP 2.82 TPSA 64.1 | ✓ Ro5 | ✓ Clean |
COC(C)(C)Cc1scnc1C(=O)Nc1nccs1
|
| CHEMBL2375615 ChEMBL | P53582 | 7.14 ~72.4 nM | 410.5 Da LogP 4.68 TPSA 52.5 | ✓ Ro5 | Alert |
CC(O)c1ccc(N2CCN(c3cc(-c4ccccn4)nc4ccccc34)CC2)…
|
| CHEMBL178091 ChEMBL | P0AE18 | 7.13 ~74.1 nM | 283.4 Da LogP 2.43 TPSA 64.1 | ✓ Ro5 | ✓ Clean |
COC(C)Cc1scnc1C(=O)Nc1nccs1
|
| CHEMBL179431 ChEMBL | P0AE18 | 7.12 ~75.9 nM | 326.4 Da LogP 1.35 TPSA 110.3 | ✓ Ro5 | ✓ Clean |
CC(=O)OCC(=O)Nc1scnc1C(=O)Nc1nccs1
|
| CHEMBL361155 ChEMBL | P0AE18 | 7.12 ~75.9 nM | 348.4 Da LogP 3.24 TPSA 84.0 | ✓ Ro5 | ✓ Clean |
O=C(Nc1scnc1C(=O)Nc1nccs1)c1ccccc1F
|
| CHEMBL197704 ChEMBL | P0AE18 | 7.11 ~77.6 nM | 202.2 Da LogP 2.03 TPSA 54.5 | ✓ Ro5 | ✓ Clean |
c1c[nH]c2nc(-c3cscn3)nc-2c1
|
| CHEMBL2375622 ChEMBL | P53582 | 7.09 ~81.3 nM | 394.5 Da LogP 4.44 TPSA 49.3 | ✓ Ro5 | ✓ Clean |
O=Cc1ccc(N2CCN(c3cc(-c4ccccn4)nc4ccccc34)CC2)cc1
|
| CHEMBL361618 ChEMBL | P0AE18 | 7.09 ~81.3 nM | 282.4 Da LogP 2.20 TPSA 84.0 | ✓ Ro5 | ✓ Clean |
CCC(=O)Nc1scnc1C(=O)Nc1nccs1
|
| CHEMBL361978 ChEMBL | P0AE18 | 7.09 ~81.3 nM | 353.8 Da LogP 4.24 TPSA 54.9 | ✓ Ro5 | ✓ Clean |
O=C(Nc1nccs1)c1ncsc1Cc1ccc(F)cc1Cl
|
| CHEMBL178736 ChEMBL | P0AE18 | 7.06 ~87.1 nM | 312.3 Da LogP 1.27 TPSA 121.3 | ✓ Ro5 | ✓ Clean |
O=C(O)CC(=O)Nc1scnc1C(=O)Nc1nccs1
|
| CHEMBL179919 ChEMBL | P0AE18 | 7.05 ~89.1 nM | 311.4 Da LogP 3.07 TPSA 64.1 | ✓ Ro5 | ✓ Clean |
COC(Cc1scnc1C(=O)Nc1nccs1)C(C)C
|
| CHEMBL190195 ChEMBL | P0AE18 | 7.05 ~89.1 nM | 345.4 Da LogP 3.61 TPSA 64.1 | ✓ Ro5 | ✓ Clean |
O=C(Nc1nccs1)c1ncsc1CCOCc1ccccc1
|
| CHEMBL361307 ChEMBL | P0AE18 | 7.05 ~89.1 nM | 379.9 Da LogP 4.44 TPSA 64.1 | ✓ Ro5 | ✓ Clean |
COC(Cc1scnc1C(=O)Nc1nccs1)c1cccc(Cl)c1
|
| CHEMBL364821 ChEMBL | P0AE18 | 7.05 ~89.1 nM | 325.5 Da LogP 3.46 TPSA 64.1 | ✓ Ro5 | ✓ Clean |
COC(Cc1scnc1C(=O)Nc1nccs1)CC(C)C
|
| CHEMBL426237 ChEMBL | P0AE18 | 7.04 ~91.2 nM | 298.3 Da LogP 1.44 TPSA 93.2 | ✓ Ro5 | ✓ Clean |
COCC(=O)Nc1scnc1C(=O)Nc1nccs1
|
| CHEMBL2375609 ChEMBL | P53582 | 7.03 ~93.3 nM | 479.6 Da LogP 3.69 TPSA 78.4 | ✓ Ro5 | ✓ Clean |
CC(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCN(c2cc(-c3cccc…
|
| CHEMBL2375616 ChEMBL | P53582 | 7.03 ~93.3 nM | 438.5 Da LogP 4.80 TPSA 58.6 | ✓ Ro5 | ✓ Clean |
CCOC(=O)c1ccc(N2CCN(c3cc(-c4ccccn4)nc4ccccc34)C…
|
| CHEMBL2375620 ChEMBL | P53582 | 7.03 ~93.3 nM | 382.5 Da LogP 4.33 TPSA 52.5 | ✓ Ro5 | ✓ Clean |
Oc1ccc(N2CCN(c3cc(-c4ccccn4)nc4ccccc34)CC2)cc1
|
| CHEMBL2392914 ChEMBL | P53582 | 7.03 ~93.3 nM | 506.4 Da LogP 6.06 TPSA 79.8 | 2 viol. | ✓ Clean |
Cc1nc(-c2ccc(Cl)cn2)nc(NC[C@H](NC(=O)CCc2ccccc2…
|
| CHEMBL365124 ChEMBL | P0AE18 | 7.01 ~97.7 nM | 255.3 Da LogP 2.00 TPSA 64.1 | ✓ Ro5 | ✓ Clean |
COCc1scnc1C(=O)Nc1nccs1
|
| CHEMBL179174 ChEMBL | P0AE18 | 7.00 ~100.0 nM | 267.4 Da LogP 3.05 TPSA 54.9 | ✓ Ro5 | ✓ Clean |
CC(C)Cc1scnc1C(=O)Nc1nccs1
|
| CHEMBL189619 ChEMBL | P0AE18 | 7.00 ~100.0 nM | 325.5 Da LogP 3.60 TPSA 64.1 | ✓ Ro5 | ✓ Clean |
CCCCC(Cc1scnc1C(=O)Nc1nccs1)OC
|
| CHEMBL2375624 ChEMBL | P53582 | 7.00 ~100.0 nM | 396.5 Da LogP 4.63 TPSA 41.5 | ✓ Ro5 | Alert |
COc1ccc(N2CCN(c3cc(-c4ccccn4)nc4ccccc34)CC2)cc1
|
| CHEMBL371481 ChEMBL | P0AE18 | 6.98 ~104.7 nM | 196.2 Da LogP 1.97 TPSA 54.5 | ✓ Ro5 | ✓ Clean |
c1ccc(-c2nc3ccc[nH]c-3n2)nc1
|
| CHEMBL175540 ChEMBL | P0AE18 | 6.96 ~109.6 nM | 211.3 Da LogP 1.85 TPSA 54.9 | ✓ Ro5 | ✓ Clean |
O=C(Nc1nccs1)c1cscn1
|
| CHEMBL178764 ChEMBL | P0AE18 | 6.96 ~109.6 nM | 353.4 Da LogP 1.12 TPSA 96.5 | ✓ Ro5 | ✓ Clean |
O=C(CN1CCOCC1)Nc1scnc1C(=O)Nc1nccs1
|
| CHEMBL179656 ChEMBL | P0AE18 | 6.96 ~109.6 nM | 348.4 Da LogP 3.24 TPSA 84.0 | ✓ Ro5 | ✓ Clean |
O=C(Nc1scnc1C(=O)Nc1nccs1)c1ccc(F)cc1
|
| CHEMBL2375613 ChEMBL | P53582 | 6.96 ~109.6 nM | 290.4 Da LogP 3.68 TPSA 41.9 | ✓ Ro5 | ✓ Clean |
c1ccc(-c2nc(N3CCCCC3)c3ccccc3n2)nc1
|
| CHEMBL2375621 ChEMBL | P53582 | 6.96 ~109.6 nM | 411.5 Da LogP 4.53 TPSA 75.4 | ✓ Ro5 | Alert |
O=[N+]([O-])c1ccc(N2CCN(c3cc(-c4ccccn4)nc4ccccc…
|
| CHEMBL2375612 ChEMBL | P53582 | 6.92 ~120.2 nM | 365.4 Da LogP 4.83 TPSA 66.5 | ✓ Ro5 | ✓ Clean |
c1ccc(-c2nc(NCCc3[nH]cc4ccccc34)c3ccccc3n2)nc1
|
| CHEMBL189127 ChEMBL | P0AE18 | 6.89 ~128.8 nM | 403.5 Da LogP 3.15 TPSA 90.4 | ✓ Ro5 | ✓ Clean |
O=C(COCc1ccccc1)OCCc1scnc1C(=O)Nc1nccs1
|
| CHEMBL90048 ChEMBL | P0AE18 | 6.89 ~128.8 nM | 288.3 Da LogP 2.30 TPSA 84.0 | ✓ Ro5 | ✓ Clean |
C=CCC(=O)Nc1cccnc1C(=O)Nc1nccs1
|
| CHEMBL2392910 ChEMBL | P53582 | 6.85 ~141.3 nM | 537.1 Da LogP 3.52 TPSA 98.3 | 1 viol. | ✓ Clean |
Cc1nc(-c2ccc(N(C)C)cn2)nc(NC[C@H](NC(=O)CCCN2CC…
|
| CHEMBL363875 ChEMBL | P0AE18 | 6.85 ~141.3 nM | 351.5 Da LogP 3.13 TPSA 81.2 | ✓ Ro5 | ✓ Clean |
O=C(Nc1nccs1)c1ncsc1CCOC(=O)C1CCCC1
|
| CHEMBL369255 ChEMBL | P0AE18 | 6.85 ~141.3 nM | 351.5 Da LogP 2.28 TPSA 87.2 | ✓ Ro5 | ✓ Clean |
O=C(CN1CCCCC1)Nc1scnc1C(=O)Nc1nccs1
|
| CHEMBL365566 ChEMBL | P0AE18 | 6.82 ~151.4 nM | 269.4 Da LogP 2.04 TPSA 64.1 | ✓ Ro5 | ✓ Clean |
COCCc1scnc1C(=O)Nc1nccs1
|
| CHEMBL90049 ChEMBL | P0AE18 | 6.82 ~151.4 nM | 302.4 Da LogP 2.70 TPSA 84.0 | ✓ Ro5 | ✓ Clean |
C=C(C)CC(=O)Nc1cccnc1C(=O)Nc1nccs1
|
| CHEMBL178249 ChEMBL | P0AE18 | 6.80 ~158.5 nM | 337.4 Da LogP 1.89 TPSA 87.2 | ✓ Ro5 | ✓ Clean |
O=C(CN1CCCC1)Nc1scnc1C(=O)Nc1nccs1
|
| CHEMBL179175 ChEMBL | P0AE18 | 6.80 ~158.5 nM | 267.4 Da LogP 3.19 TPSA 54.9 | ✓ Ro5 | ✓ Clean |
CCCCc1scnc1C(=O)Nc1nccs1
|
| CHEMBL2392915 ChEMBL | P53582 | 6.80 ~158.5 nM | 520.5 Da LogP 6.45 TPSA 79.8 | 2 viol. | ✓ Clean |
Cc1nc(-c2ccc(Cl)cn2)nc(NC[C@H](NC(=O)CCCc2ccccc…
|
| CHEMBL2392933 ChEMBL | P53582 | 6.80 ~158.5 nM | 477.4 Da LogP 7.37 TPSA 50.7 | 1 viol. | ✓ Clean |
Cc1nc(-c2ccc(Cl)cn2)nc(NCC(CCCc2ccccc2)c2ccccc2…
|
| CHEMBL362937 ChEMBL | P0AE18 | 6.80 ~158.5 nM | 449.5 Da LogP 3.28 TPSA 108.9 | ✓ Ro5 | ✓ Clean |
COc1cc(C(=O)OCCc2scnc2C(=O)Nc2nccs2)cc(OC)c1OC
|
| CHEMBL380979 ChEMBL | P0AE18 | 6.79 ~162.2 nM | 240.2 Da LogP 2.53 TPSA 84.7 | ✓ Ro5 | ✓ Clean |
O=[N+]([O-])c1ccc2[nH]c(-c3ccccn3)nc2c1
|
| CHEMBL178225 ChEMBL | P0AE18 | 6.77 ~169.8 nM | 301.4 Da LogP 3.44 TPSA 54.9 | ✓ Ro5 | ✓ Clean |
O=C(Nc1nccs1)c1ncsc1Cc1ccccc1
|
| CHEMBL360016 ChEMBL | P0AE18 | 6.77 ~169.8 nM | 335.5 Da LogP 4.78 TPSA 54.9 | ✓ Ro5 | ✓ Clean |
CC(C)=CCCC(C)Cc1scnc1C(=O)Nc1nccs1
|
| CHEMBL426802 ChEMBL | P0AE18 | 6.77 ~169.8 nM | 379.9 Da LogP 4.44 TPSA 64.1 | ✓ Ro5 | ✓ Clean |
COC(Cc1scnc1C(=O)Nc1nccs1)c1ccccc1Cl
|
| CHEMBL179759 ChEMBL | P0AE18 | 6.75 ~177.8 nM | 225.3 Da LogP 2.16 TPSA 54.9 | ✓ Ro5 | ✓ Clean |
Cc1scnc1C(=O)Nc1nccs1
|
| CHEMBL180521 ChEMBL | P0AE18 | 6.75 ~177.8 nM | 239.3 Da LogP 2.41 TPSA 54.9 | ✓ Ro5 | ✓ Clean |
CCc1scnc1C(=O)Nc1nccs1
|
| CHEMBL2375618 ChEMBL | P53582 | 6.75 ~177.8 nM | 468.6 Da LogP 4.57 TPSA 67.8 | ✓ Ro5 | Alert |
CCOC(=O)COc1ccc(N2CCN(c3cc(-c4ccccn4)nc4ccccc34…
|
| HM4 ChEMBL | P0AE18 | 6.75 ~177.8 nM | 320.4 Da LogP 3.14 TPSA 93.2 | ✓ Ro5 | ✓ Clean |
CC(C)(C)OC(=O)Nc1cccnc1C(=O)Nc2nccs2
|
| CHEMBL3337749 ChEMBL | P0AE18 | 6.72 ~190.5 nM | 223.1 Da LogP 2.74 TPSA 17.1 | ✓ Ro5 | ✓ Clean |
C=C1Cc2cc(Br)ccc2C1=O
|
| CHEMBL362868 ChEMBL | P0AE18 | 6.72 ~190.5 nM | 270.3 Da LogP 1.94 TPSA 104.2 | ✓ Ro5 | ✓ Clean |
O=C(O)Nc1scnc1C(=O)Nc1nccs1
|
| CHEMBL367534 ChEMBL | P0AE18 | 6.72 ~190.5 nM | 360.4 Da LogP 3.11 TPSA 93.2 | ✓ Ro5 | ✓ Clean |
COc1ccccc1C(=O)Nc1scnc1C(=O)Nc1nccs1
|
| HM2 ChEMBL | P53582 | 6.72 ~190.5 nM | 324.8 Da LogP 4.16 TPSA 50.7 | ✓ Ro5 | ✓ Clean |
Cc1c(c(nc(n1)c2ccccn2)NCCc3ccccc3)Cl
|
| CHEMBL2392934 ChEMBL | P53582 | 6.70 ~199.5 nM | 491.5 Da LogP 7.76 TPSA 50.7 | 1 viol. | ✓ Clean |
Cc1nc(-c2ccc(Cl)cn2)nc(NCC(CCCCc2ccccc2)c2ccccc…
|
| CHEMBL180426 ChEMBL | P0AE18 | 6.68 ~208.9 nM | 287.4 Da LogP 3.52 TPSA 54.9 | ✓ Ro5 | ✓ Clean |
O=C(Nc1nccs1)c1ncsc1-c1ccccc1
|
| CHEMBL2392918 ChEMBL | P53582 | 6.66 ~218.8 nM | 464.4 Da LogP 6.10 TPSA 62.7 | 1 viol. | ✓ Clean |
Cc1nc(-c2ccc(Cl)cn2)nc(NC[C@H](NCc2ccccc2)c2ccc…
|
| CHEMBL313629 ChEMBL | P0AE18 | 6.66 ~218.8 nM | 302.4 Da LogP 2.70 TPSA 84.0 | ✓ Ro5 | ✓ Clean |
CC(C)=CC(=O)Nc1cccnc1C(=O)Nc1nccs1
|
| CHEMBL443562 ChEMBL | P0AE18 | 6.66 ~218.8 nM | 253.4 Da LogP 2.98 TPSA 54.9 | ✓ Ro5 | ✓ Clean |
CC(C)c1scnc1C(=O)Nc1nccs1
|
| CHEMBL3337748 ChEMBL | P0AE18 | 6.64 ~229.1 nM | 178.6 Da LogP 2.64 TPSA 17.1 | ✓ Ro5 | ✓ Clean |
C=C1Cc2cc(Cl)ccc2C1=O
|
| CHEMBL201143 ChEMBL | P0AE18 | 6.62 ~239.9 nM | 197.2 Da LogP 1.37 TPSA 67.3 | ✓ Ro5 | ✓ Clean |
c1ccc(-c2nc3ncc[nH]c-3n2)nc1
|
| CHEMBL328350 ChEMBL | P0AE18 | 6.62 ~239.9 nM | 316.4 Da LogP 3.09 TPSA 84.0 | ✓ Ro5 | ✓ Clean |
CC(C)=CCC(=O)Nc1cccnc1C(=O)Nc1nccs1
|
| CHEMBL2375608 ChEMBL | P53582 | 6.60 ~251.2 nM | 444.6 Da LogP 4.12 TPSA 66.4 | ✓ Ro5 | ✓ Clean |
Cc1ccc(S(=O)(=O)N2CCN(c3cc(-c4ccccn4)nc4ccccc34…
|
| CHEMBL2392919 ChEMBL | P53582 | 6.58 ~263.0 nM | 478.4 Da LogP 6.14 TPSA 62.7 | 1 viol. | ✓ Clean |
Cc1nc(-c2ccc(Cl)cn2)nc(NC[C@H](NCCc2ccccc2)c2cc…
|
| CHEMBL2392920 ChEMBL | P53582 | 6.58 ~263.0 nM | 492.5 Da LogP 6.53 TPSA 62.7 | 1 viol. | ✓ Clean |
Cc1nc(-c2ccc(Cl)cn2)nc(NC[C@H](NCCCc2ccccc2)c2c…
|
| CHEMBL92374 ChEMBL | P0AE18 | 6.58 ~263.0 nM | 276.3 Da LogP 2.14 TPSA 84.0 | ✓ Ro5 | ✓ Clean |
CCC(=O)Nc1cccnc1C(=O)Nc1nccs1
|
| CHEMBL178352 ChEMBL | P0AE18 | 6.57 ~269.2 nM | 364.8 Da LogP 3.76 TPSA 84.0 | ✓ Ro5 | ✓ Clean |
O=C(Nc1scnc1C(=O)Nc1nccs1)c1cccc(Cl)c1
|
| CHEMBL2392905 ChEMBL | P53582 | 6.57 ~269.2 nM | 524.1 Da LogP 3.46 TPSA 104.3 | 1 viol. | ✓ Clean |
COc1ccc(-c2nc(C)c(Cl)c(NC[C@H](NC(=O)CCCN3CCNCC…
|
| CHEMBL313915 ChEMBL | P0AE18 | 6.55 ~281.8 nM | 342.4 Da LogP 3.18 TPSA 84.0 | ✓ Ro5 | ✓ Clean |
O=C(Nc1cccnc1C(=O)Nc1nccs1)c1ccccc1F
|
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 |
|---|---|---|---|---|---|
| ZINC155127 ZINC | 1.000 | 233.2 Da LogP 2.55 TPSA 93.6 | ✓ Ro5 | ✓ Clean |
O=C(O)c1ccc(-c2ccccc2[N+](=O)[O-])o1
|
| ZINC156746 ZINC | 1.000 | 257.1 Da LogP 3.95 TPSA 50.4 | ✓ Ro5 | ✓ Clean |
O=C(O)c1ccc(-c2cc(Cl)ccc2Cl)o1
|
| ZINC1698833 ZINC | 1.000 | 203.2 Da LogP 1.04 TPSA 63.3 | ✓ Ro5 | ✓ Clean |
N[C@@H](CCSC(F)(F)F)C(=O)O
|
| ZINC2041757 ZINC | 1.000 | 203.2 Da LogP 1.04 TPSA 63.3 | ✓ Ro5 | ✓ Clean |
N[C@H](CCSC(F)(F)F)C(=O)O
|
| ZINC20432400 ZINC | 1.000 | 289.4 Da LogP 4.29 TPSA 29.0 | ✓ Ro5 | ✓ Clean |
c1ccc(-c2cc(N3CCCCC3)c3ccccc3n2)nc1
|
| ZINC20458540 ZINC | 1.000 | 408.8 Da LogP 4.44 TPSA 75.6 | ✓ Ro5 | ✓ Clean |
Cc1nc(-c2ccccn2)nc(NCCNc2cccc(C(F)(F)F)n2)c1Cl
|
| ZINC28564578 ZINC | 1.000 | 237.6 Da LogP 2.72 TPSA 62.5 | ✓ Ro5 | ✓ Clean |
O=C(NO)c1ccc(-c2ccccc2Cl)o1
|
| ZINC287668 ZINC | 1.000 | 222.3 Da LogP 1.61 TPSA 59.1 | ✓ Ro5 | ✓ Clean |
CS(=O)(=O)Nc1cccc2cccnc12
|
| ZINC2912211 ZINC | 1.000 | 239.3 Da LogP 1.14 TPSA 71.1 | ✓ Ro5 | ✓ Clean |
O=C(Nc1nccs1)C(=O)NC1CCCC1
|
| ZINC349812 ZINC | 1.000 | 256.2 Da LogP 3.66 TPSA 50.4 | ✓ Ro5 | ✓ Clean |
O=C(O)c1ccc(-c2ccccc2C(F)(F)F)o1
|
| ZINC4657315 ZINC | 1.000 | 263.2 Da LogP 2.56 TPSA 102.8 | ✓ Ro5 | ✓ Clean |
COc1ccc([N+](=O)[O-])cc1-c1ccc(C(=O)O)o1
|
| ZINC73711 ZINC | 1.000 | 201.3 Da LogP 2.69 TPSA 41.6 | ✓ Ro5 | ✓ Clean |
c1ccc2[nH]c(-c3cscn3)nc2c1
|
| ZINC19912922 ZINC | 0.972 | 275.4 Da LogP 3.90 TPSA 29.0 | ✓ Ro5 | ✓ Clean |
c1ccc(-c2cc(N3CCCC3)c3ccccc3n2)nc1
|
| ZINC1885789 ZINC | 0.969 | 267.4 Da LogP 1.92 TPSA 71.1 | ✓ Ro5 | ✓ Clean |
O=C(Nc1nccs1)C(=O)NC1CCCCCC1
|
| ZINC2908852 ZINC | 0.969 | 281.4 Da LogP 2.31 TPSA 71.1 | ✓ Ro5 | ✓ Clean |
O=C(Nc1nccs1)C(=O)NC1CCCCCCC1
|
| ZINC2912996 ZINC | 0.969 | 253.3 Da LogP 1.53 TPSA 71.1 | ✓ Ro5 | ✓ Clean |
O=C(Nc1nccs1)C(=O)NC1CCCCC1
|
| ZINC1899552 ZINC | 0.906 | 211.2 Da LogP 0.36 TPSA 71.1 | ✓ Ro5 | ✓ Clean |
O=C(Nc1nccs1)C(=O)NC1CC1
|
| ZINC100301955 ZINC | 0.833 | 251.3 Da LogP 2.98 TPSA 83.6 | ✓ Ro5 | ✓ Clean |
CCCCCCCCCC[C@H](N)P(=O)(O)O
|
| ZINC12691421 ZINC | 0.833 | 305.4 Da LogP 4.52 TPSA 30.7 | ✓ Ro5 | ✓ Clean |
Cc1ccc(Cn2c(-c3cscn3)nc3ccccc32)cc1
|
| ZINC1720868 ZINC | 0.833 | 251.3 Da LogP 2.98 TPSA 83.6 | ✓ Ro5 | ✓ Clean |
CCCCCCCCCC[C@@H](N)P(=O)(O)O
|
| ZINC15990236 ZINC | 0.829 | 240.2 Da LogP 2.53 TPSA 84.7 | ✓ Ro5 | ✓ Clean |
O=[N+]([O-])c1ccc2nc(-c3ccccn3)[nH]c2c1
|
| ZINC4776835 ZINC | 0.810 | 263.2 Da LogP 2.56 TPSA 102.8 | ✓ Ro5 | ✓ Clean |
COc1cc([N+](=O)[O-])ccc1-c1ccc(C(=O)O)o1
|
| ZINC4825820 ZINC | 0.800 | 341.4 Da LogP 3.79 TPSA 71.1 | ✓ Ro5 | ✓ Clean |
O=C(Nc1ccccc1C(=O)Nc1nccs1)c1ccccc1F
|
| ZINC5053046 ZINC | 0.792 | 296.4 Da LogP 1.38 TPSA 71.6 | ✓ Ro5 | ✓ Clean |
CO[C@@H]1C(=O)CC[C@@]2(CO2)[C@]1(O)[C@@]1(C)O[C…
|
| ZINC5053047 ZINC | 0.792 | 296.4 Da LogP 1.38 TPSA 71.6 | ✓ Ro5 | ✓ Clean |
CO[C@@H]1C(=O)CC[C@@]2(CO2)[C@]1(O)[C@@]1(C)O[C…
|
| ZINC5053048 ZINC | 0.792 | 296.4 Da LogP 1.38 TPSA 71.6 | ✓ Ro5 | ✓ Clean |
CO[C@@H]1C(=O)CC[C@@]2(CO2)[C@]1(O)[C@]1(C)O[C@…
|
| ZINC5053049 ZINC | 0.792 | 296.4 Da LogP 1.38 TPSA 71.6 | ✓ Ro5 | ✓ Clean |
CO[C@@H]1C(=O)CC[C@@]2(CO2)[C@]1(O)[C@]1(C)O[C@…
|
| ZINC40545038 ZINC | 0.791 | 262.2 Da LogP 1.96 TPSA 108.6 | ✓ Ro5 | ✓ Clean |
COc1ccc([N+](=O)[O-])cc1-c1ccc(C(N)=O)o1
|
| ZINC40545584 ZINC | 0.791 | 277.2 Da LogP 2.65 TPSA 91.8 | ✓ Ro5 | ✓ Clean |
COC(=O)c1ccc(-c2cc([N+](=O)[O-])ccc2OC)o1
|
| ZINC89832466 ZINC | 0.786 | 305.4 Da LogP 4.40 TPSA 30.7 | ✓ Ro5 | ✓ Clean |
c1ccc(CCn2c(-c3cscn3)nc3ccccc32)cc1
|
| ZINC226290192 ZINC | 0.778 | 272.1 Da LogP 3.37 TPSA 62.5 | ✓ Ro5 | ✓ Clean |
O=C(NO)c1ccc(-c2cccc(Cl)c2Cl)o1
|
| ZINC42652165 ZINC | 0.771 | 211.3 Da LogP 2.21 TPSA 54.0 | ✓ Ro5 | ✓ Clean |
O=C(Nc1nccs1)NC1CCCC1
|
| ZINC253389 ZINC | 0.767 | 222.2 Da LogP 2.53 TPSA 42.0 | ✓ Ro5 | ✓ Clean |
O=C(Nc1nccs1)c1ccccc1F
|
| ZINC253495220 ZINC | 0.767 | 323.8 Da LogP 4.94 TPSA 29.0 | ✓ Ro5 | ✓ Clean |
Clc1ccc2nc(-c3ccccn3)cc(N3CCCCC3)c2c1
|
| ZINC266884 ZINC | 0.765 | 257.1 Da LogP 3.95 TPSA 50.4 | ✓ Ro5 | ✓ Clean |
O=C(O)c1ccc(-c2ccc(Cl)cc2Cl)o1
|
| ZINC19809797 ZINC | 0.762 | 291.4 Da LogP 3.13 TPSA 38.2 | ✓ Ro5 | ✓ Clean |
c1ccc(-c2cc(N3CCOCC3)c3ccccc3n2)nc1
|
| ZINC19908879 ZINC | 0.762 | 304.4 Da LogP 3.05 TPSA 32.3 | ✓ Ro5 | ✓ Clean |
CN1CCN(c2cc(-c3ccccn3)nc3ccccc23)CC1
|
| ZINC101207562 ZINC | 0.761 | 316.4 Da LogP 4.08 TPSA 54.5 | ✓ Ro5 | ✓ Clean |
N#Cc1ccc(Cn2c(-c3cscn3)nc3ccccc32)cc1
|
| ZINC20136247 ZINC | 0.757 | 232.2 Da LogP 1.95 TPSA 99.4 | ✓ Ro5 | ✓ Clean |
NC(=O)c1ccc(-c2ccccc2[N+](=O)[O-])o1
|
| ZINC3852645 ZINC | 0.757 | 231.2 Da LogP 3.06 TPSA 73.3 | ✓ Ro5 | ✓ Clean |
CC(=O)c1ccc(-c2ccccc2[N+](=O)[O-])o1
|
| ZINC226290084 ZINC | 0.756 | 278.2 Da LogP 1.98 TPSA 114.8 | ✓ Ro5 | ✓ Clean |
COc1ccc([N+](=O)[O-])cc1-c1ccc(C(=O)NO)o1
|
| ZINC186736 ZINC | 0.750 | 276.3 Da LogP 2.57 TPSA 89.3 | ✓ Ro5 | ✓ Clean |
N[C@H](c1ccccc1)P(=O)(O)[C@H](N)c1ccccc1
|
| ZINC186739 ZINC | 0.750 | 276.3 Da LogP 2.57 TPSA 89.3 | ✓ Ro5 | ✓ Clean |
N[C@H](c1ccccc1)P(=O)(O)[C@@H](N)c1ccccc1
|
| ZINC186743 ZINC | 0.750 | 276.3 Da LogP 2.57 TPSA 89.3 | ✓ Ro5 | ✓ Clean |
N[C@@H](c1ccccc1)P(=O)(O)[C@@H](N)c1ccccc1
|
| ZINC401699 ZINC | 0.750 | 225.3 Da LogP 2.60 TPSA 54.0 | ✓ Ro5 | ✓ Clean |
O=C(Nc1nccs1)NC1CCCCC1
|
| ZINC42738549 ZINC | 0.750 | 239.3 Da LogP 2.99 TPSA 54.0 | ✓ Ro5 | ✓ Clean |
O=C(Nc1nccs1)NC1CCCCCC1
|
| ZINC52924015 ZINC | 0.750 | 254.2 Da LogP 4.17 TPSA 30.2 | ✓ Ro5 | ✓ Clean |
CC(=O)c1ccc(-c2ccccc2C(F)(F)F)o1
|
| ZINC7038943 ZINC | 0.750 | 235.7 Da LogP 2.96 TPSA 42.2 | ✓ Ro5 | ✓ Clean |
CNC(=O)c1ccc(-c2ccccc2Cl)o1
|
| ZINC1010589 ZINC | 0.745 | 337.4 Da LogP 3.58 TPSA 71.1 | ✓ Ro5 | ✓ Clean |
O=C(Cc1ccccc1)Nc1ccccc1C(=O)Nc1nccs1
|
| ZINC3340081 ZINC | 0.745 | 396.5 Da LogP 4.63 TPSA 41.5 | ✓ Ro5 | Alert |
COc1ccc(N2CCN(c3nc(-c4ccccc4)nc4ccccc34)CC2)cc1
|
PDB and ChEMBL records on this protein are shown in full. ChEMBL records from similar proteins are capped at the top 100 per protein (by pchembl) and ZINC at the top 50 (Tanimoto ≥ 0.5). ADME columns are descriptor-based screening flags, not experimental toxicity results.
Cross-references
External database identifiers for this protein, its structures, ligands, and metabolic reactions.
Sequence
Chemistry
ChEMBL
CHEMBL188263
ChEMBL
CHEMBL188976
ChEMBL
CHEMBL359683
ChEMBL
CHEMBL188845
ChEMBL
CHEMBL363943
ChEMBL
CHEMBL180070
ChEMBL
CHEMBL366071
ChEMBL
CHEMBL371393
ChEMBL
CHEMBL189688
ChEMBL
CHEMBL362123
ChEMBL
CHEMBL2392907
ChEMBL
CHEMBL361480
ChEMBL
CHEMBL363299
ChEMBL
CHEMBL360955
ChEMBL
CHEMBL188575
ChEMBL
CHEMBL178815
ChEMBL
CHEMBL365192
ChEMBL
CHEMBL359851
ChEMBL
CHEMBL188429
ChEMBL
CHEMBL1329554
ChEMBL
CHEMBL2392906
ChEMBL
CHEMBL190357
ChEMBL
CHEMBL367801
ChEMBL
CHEMBL188053
ChEMBL
CHEMBL441389
ChEMBL
CHEMBL176607
ChEMBL
CHEMBL190342
ChEMBL
CHEMBL2392932
ChEMBL
CHEMBL179543
ChEMBL
CHEMBL186028
ChEMBL
CHEMBL360353
ChEMBL
CHEMBL188195
ChEMBL
CHEMBL2375615
ChEMBL
CHEMBL178091
ChEMBL
CHEMBL179431
ChEMBL
CHEMBL361155
ChEMBL
CHEMBL197704
ChEMBL
CHEMBL2375622
ChEMBL
CHEMBL361618
ChEMBL
CHEMBL361978
ChEMBL
CHEMBL178736
ChEMBL
CHEMBL179919
ChEMBL
CHEMBL190195
ChEMBL
CHEMBL361307
ChEMBL
CHEMBL364821
ChEMBL
CHEMBL426237
ChEMBL
CHEMBL2375609
ChEMBL
CHEMBL2375616
ChEMBL
CHEMBL2375620
ChEMBL
CHEMBL2392914
ChEMBL
CHEMBL365124
ChEMBL
CHEMBL179174
ChEMBL
CHEMBL189619
ChEMBL
CHEMBL2375624
ChEMBL
CHEMBL371481
ChEMBL
CHEMBL175540
ChEMBL
CHEMBL178764
ChEMBL
CHEMBL179656
ChEMBL
CHEMBL2375613
ChEMBL
CHEMBL2375621
ChEMBL
CHEMBL2375612
ChEMBL
CHEMBL189127
ChEMBL
CHEMBL90048
ChEMBL
CHEMBL2392910
ChEMBL
CHEMBL363875
ChEMBL
CHEMBL369255
ChEMBL
CHEMBL365566
ChEMBL
CHEMBL90049
ChEMBL
CHEMBL178249
ChEMBL
CHEMBL179175
ChEMBL
CHEMBL2392915
ChEMBL
CHEMBL2392933
ChEMBL
CHEMBL362937
ChEMBL
CHEMBL380979
ChEMBL
CHEMBL178225
ChEMBL
CHEMBL360016
ChEMBL
CHEMBL426802
ChEMBL
CHEMBL179759
ChEMBL
CHEMBL180521
ChEMBL
CHEMBL2375618
ChEMBL
HM4
ChEMBL
CHEMBL3337749
ChEMBL
CHEMBL362868
ChEMBL
CHEMBL367534
ChEMBL
HM2
ChEMBL
CHEMBL2392934
ChEMBL
CHEMBL180426
ChEMBL
CHEMBL2392918
ChEMBL
CHEMBL313629
ChEMBL
CHEMBL443562
ChEMBL
CHEMBL3337748
ChEMBL
CHEMBL201143
ChEMBL
CHEMBL328350
ChEMBL
CHEMBL2375608
ChEMBL
CHEMBL2392919
ChEMBL
CHEMBL2392920
ChEMBL
CHEMBL92374
ChEMBL
CHEMBL178352
ChEMBL
CHEMBL2392905
ChEMBL
CHEMBL313915