KpATCC43816 Protein target profile
pepA Transcriptional Repressor, Aminopeptidase A/I
Accession: VK055_2794
Length
503
Pocket druggability (P2Rank · AlphaFold DB model)
0.77
Direct ligand evidence
0
160 total records
Functional annotation
0 EC
6 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 0.77.
Structure available
AlphaFold DB model + ColabFold model
Ligand evidence via structure/bioactivity
10 structural and 100 bioactivity records.
Risks to review
Human similarity
Top human hit identity: 35.333%. This target also has a predicted binding pocket (P2Rank 0.77) — check the ligand evidence before deprioritizing on off-target risk alone.
Microbiome similarity
157 of 4744 screened genomes (3.3%) have a significant similarity hit. This target also has a predicted binding pocket (P2Rank 0.77) — check the ligand evidence before deprioritizing on off-target risk alone.
Weak predicted binding pocket
FPocket selected-pocket score 0.39.
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 (%)
- 35.333 Lower values reduce human off-target concern.
- Human E-value
- 1.39e-22
- Gut microbiome similarity
- 3.3% of screened genomes Lower prevalence suggests narrower overlap with the screened gut microbiome.
Essentiality
- Essential (DEG)
- Y
- DEG identity (%)
- 57.863 Higher values support similarity to known essential genes.
- DEG E-value
- 0.0 Smaller values mean stronger essential-gene similarity.
Structure confidence
- ColabFold pLDDT
- 97.37 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)
0.77
Druggability (FPocket)
0.386
ColabFold model
Core conservation
Conserved core gene
Gut microbiome
157 / 4744
genomes with a hit
Sequence
Primary amino-acid sequence viewer.
MEFSVKSGSPEKQRSACIVVGVFEPRRLSPIAEQLDKISDGYISALLRRGELEGKPGQTLLLHHVPNILSERILLIGCGKERELDERQYKQVIQKTINTLNDTGSMEAVCFLTELHVKGRNNYWKVRQAVETAKETLYSFDQLKTNKSEPRRPLRKMVFNVPTRRELTSGERAIQHGLAIAAGIKAAKDLGNMPPNICNAAYLASQARQLADTYSKNVITRVIGEQQMRELGMNAYLAVGNGSQNESLMSVIEYKGNPAEDARPIVLVGKGLTFDSGGISIKPAEGMDEMKYDMCGAAAVYGVMRMVAELQLPLNVIGVLAGCENMPGGRAYRPGDVLTTMSGQTVEVLNTDAEGRLVLCDVLTYVERFEPEAVIDVATLTGACVIALGHHITGLMSNHNPLAHELIGASELAGDRAWRLPLADEFQDQLESNFADMANIGGRPGGAITAGCFLSRFTRKYNWAHLDIAGTAWRSGKAKGATGRPVALLSQFLLNRAGFNGEE
Functional annotations
Enzyme classification and Gene Ontology terms linked to this protein.
6 GO
Subcellular localization
- Localization
- Cytoplasmic
Gene Ontology (GO)
6- GO:0006508 The hydrolysis of proteins into smaller polypeptides and/or amino acids by cleavage of their peptide bonds.
- GO:0019538 The chemical reactions and pathways involving a protein. Includes protein modification.
- 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:0046872 Binding to a metal ion.
- GO:0030145 Binding to a manganese ion (Mn).
- GO:0005737 The contents of a cell excluding the plasma membrane and nucleus, but including other subcellular structures.
Sequence domains and features
Domain and signature matches imported from InterPro and related databases.
30 records
Show feature table
| Start | End | DB | Term | Name |
|---|---|---|---|---|
| 15 | 493 | CDD | cd00433 | Peptidase_M17 |
| 15 | 493 | InterPro | IPR011356 | Peptidase M17, leucine aminopeptidase/peptidase B |
| 1 | 180 | Gene3D | G3DSA:3.40.220.10 | Leucine Aminopeptidase, subunit E, domain 1 |
| 1 | 180 | InterPro | IPR043472 | Macro domain-like |
| 19 | 147 | Pfam | PF02789 | Cytosol aminopeptidase family, N-terminal domain |
| 19 | 147 | InterPro | IPR008283 | Peptidase M17, leucyl aminopeptidase, N-terminal |
| 287 | 308 | PRINTS | PR00481 | Cytosol aminopeptidase signature |
| 287 | 308 | InterPro | IPR011356 | Peptidase M17, leucine aminopeptidase/peptidase B |
| 374 | 389 | PRINTS | PR00481 | Cytosol aminopeptidase signature |
| 374 | 389 | InterPro | IPR011356 | Peptidase M17, leucine aminopeptidase/peptidase B |
| 324 | 345 | PRINTS | PR00481 | Cytosol aminopeptidase signature |
| 324 | 345 | InterPro | IPR011356 | Peptidase M17, leucine aminopeptidase/peptidase B |
| 346 | 366 | PRINTS | PR00481 | Cytosol aminopeptidase signature |
| 346 | 366 | InterPro | IPR011356 | Peptidase M17, leucine aminopeptidase/peptidase B |
| 265 | 282 | PRINTS | PR00481 | Cytosol aminopeptidase signature |
| 265 | 282 | InterPro | IPR011356 | Peptidase M17, leucine aminopeptidase/peptidase B |
| 29 | 496 | PANTHER | PTHR11963 | LEUCINE AMINOPEPTIDASE-RELATED |
| 29 | 496 | InterPro | IPR011356 | Peptidase M17, leucine aminopeptidase/peptidase B |
| 1 | 180 | FunFam | G3DSA:3.40.220.10:FF:000001 | Probable cytosol aminopeptidase |
| 180 | 496 | SUPERFAMILY | SSF53187 | Zn-dependent exopeptidases |
| 181 | 498 | Gene3D | G3DSA:3.40.630.10 | Zn peptidases |
| 1 | 184 | SUPERFAMILY | SSF52949 | Macro domain-like |
| 1 | 184 | InterPro | IPR043472 | Macro domain-like |
| 3 | 498 | Hamap | MF_00181 | Probable cytosol aminopeptidase [pepA]. |
| 3 | 498 | InterPro | IPR023042 | Peptidase M17, leucine aminopeptidase |
| 181 | 498 | FunFam | G3DSA:3.40.630.10:FF:000004 | Probable cytosol aminopeptidase |
| 186 | 489 | Pfam | PF00883 | Cytosol aminopeptidase family, catalytic domain |
| 186 | 489 | InterPro | IPR000819 | Peptidase M17, leucyl aminopeptidase, C-terminal |
| 350 | 357 | ProSitePatterns | PS00631 | Cytosol aminopeptidase signature. |
| 350 | 357 | InterPro | IPR000819 | Peptidase M17, leucyl aminopeptidase, C-terminal |
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
0.77
Surrounding area
Pocket 2
P2Rank #2
0.258
Surrounding area
Pocket 3
P2Rank #3
0.041
Surrounding area
Pocket 4
P2Rank #4
0.03
Likely same site as FPocket 11
1.3 Å
7 shared residues
100% of smaller site
Show in viewer
Surrounding area
Pocket 5
P2Rank #5
0.007
Surrounding area
Binding pockets · FPocket
Druggability (FPocket): high ≥ 0.7 · medium 0.4–0.69 · low < 0.4
Pocket 1
FPocket #9
0.386
Surrounding area
Pocket 2
FPocket #11
0.243
Likely same site as P2Rank 4
1.3 Å
7 shared residues
100% of smaller site
Show in viewer
Surrounding area
Residue sets
UniProt: Active site:282-282
UniProt: Active site:356-356
UniProt: Binding site:270-270
UniProt: Binding site:275-275
UniProt: Binding site:293-293
UniProt: Binding site:352-352
UniProt: Binding site:354-354
Binding pockets · P2Rank
Druggability (P2Rank): high ≥ 0.5 · medium 0.2–0.49 · low < 0.2
Pocket 1
P2Rank #1
0.778
Surrounding area
Pocket 2
P2Rank #2
0.318
Likely same site as FPocket 1
1.4 Å
17 shared residues
100% of smaller site
Show in viewer
Surrounding area
Pocket 3
P2Rank #3
0.067
Surrounding area
Pocket 4
P2Rank #4
0.056
Surrounding area
Pocket 5
P2Rank #5
0.027
Surrounding area
Binding pockets · FPocket
Druggability (FPocket): high ≥ 0.7 · medium 0.4–0.69 · low < 0.4
Pocket 1
FPocket #1
0.233
Unusual size
Likely same site as P2Rank 2
1.4 Å
17 shared residues
100% of smaller site
Show in viewer
Surrounding area
Residue sets
UniProt: Active site:282-282
UniProt: Active site:356-356
UniProt: Binding site:270-270
UniProt: Binding site:275-275
UniProt: Binding site:293-293
UniProt: Binding site:352-352
UniProt: Binding site:354-354
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_A0A0H3GLS3
|
AlphaFold DB | — | — | full sequence | — | Viewing |
|
ColabFold
VK055_2794
|
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.
160 records
Chemistry signal
Structural and bioactivity evidence are both available for this target.
Direct evidence
0
same-protein records
Transferred evidence
110
records from similar proteins
Structural ligands
10
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 |
|---|---|---|---|---|---|---|
| 1OT RCSB PDB | Q8IL11 | 253.2 Da LogP 1.01 TPSA 101.4 | ✓ Ro5 | ✓ Clean |
c1cnn(c1)c2ccc(cc2)[C@H](N)P(=O)(O)O
|
|
| 3MW RCSB PDB | Q8IL11 | 351.4 Da LogP 1.43 TPSA 122.3 | ✓ Ro5 | ✓ Clean |
c1cnn(c1)c2ccc(cc2)[C@H](C(=O)NO)NC(=O)c3ccc(cc…
|
|
| AHY RCSB PDB | P00727 | 203.3 Da LogP 1.12 TPSA 83.5 | ✓ Ro5 | ✓ Clean |
CCCCCCC[C@H]([C@@H](C(=O)O)O)N
|
|
| BES RCSB PDB | O86436 | 308.4 Da LogP 0.53 TPSA 112.7 | ✓ Ro5 | ✓ Clean |
CC(C)C[C@@H](C(=O)O)NC(=O)[C@H]([C@@H](Cc1ccccc…
|
|
| DGZ RCSB PDB | Q8IL11 | 1010.2 Da LogP 2.97 TPSA 270.4 | 3 viol. | ✓ Clean |
C#CCCCC(=O)NCCCCC(C(=O)N)NC(=O)C(Cc1ccc(cc1)C(=…
|
|
| PLU RCSB PDB | P00727 | 167.1 Da LogP 0.49 TPSA 83.6 | ✓ Ro5 | ✓ Clean |
CC(C)C[C@H](N)P(=O)(O)O
|
|
| R5T RCSB PDB | Q8IL11 | 332.4 Da LogP 1.94 TPSA 105.5 | ✓ Ro5 | ✓ Clean |
CC(C)(C)OC(=O)N[C@@H](c1ccc(cc1)n2cccn2)C(=O)NO
|
|
| R5X RCSB PDB | Q8IL11 | 351.4 Da LogP 1.43 TPSA 122.3 | ✓ Ro5 | ✓ Clean |
c1cc(cc(c1)N)C(=O)N[C@H](c2ccc(cc2)n3cccn3)C(=O…
|
|
| TOD RCSB PDB | Q8IL11 | 338.4 Da LogP 0.46 TPSA 136.0 | ✓ Ro5 | ✓ Clean |
CC(C)C[C@H]([C@@H](C(=O)NO)O)C(=O)N[C@@H](c1ccc…
|
|
| ZED RCSB PDB | P00727 | 325.5 Da LogP 2.40 TPSA 57.6 | ✓ Ro5 | ✓ Clean |
C[C@H](CS)C(=O)N1C[C@H](C[C@H]1C(=O)O)Sc2ccccc2
|
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 |
|---|---|---|---|---|---|---|
| CHEMBL3359700 ChEMBL | Q8IL11 | 10.96 ~0.0 nM | 351.4 Da LogP 1.43 TPSA 122.3 | ✓ Ro5 | ✓ Clean |
Nc1ccc(C(=O)NC(C(=O)NO)c2ccc(-n3cccn3)cc2)cc1
|
| CHEMBL3359698 ChEMBL | Q8IL11 | 10.92 ~0.0 nM | 354.3 Da LogP 1.99 TPSA 96.3 | ✓ Ro5 | ✓ Clean |
O=C(NC(C(=O)NO)c1ccc(-n2cccn2)cc1)c1ccc(F)cc1
|
| CHEMBL3359699 ChEMBL | Q8IL11 | 10.85 ~0.0 nM | 351.4 Da LogP 1.43 TPSA 122.3 | ✓ Ro5 | ✓ Clean |
Nc1cccc(C(=O)NC(C(=O)NO)c2ccc(-n3cccn3)cc2)c1
|
| CHEMBL3359691 ChEMBL | Q8IL11 | 10.80 ~0.0 nM | 288.3 Da LogP 0.94 TPSA 96.3 | ✓ Ro5 | ✓ Clean |
CCC(=O)NC(C(=O)NO)c1ccc(-n2cccn2)cc1
|
| CHEMBL3359690 ChEMBL | Q8IL11 | 10.72 ~0.0 nM | 274.3 Da LogP 0.55 TPSA 96.3 | ✓ Ro5 | ✓ Clean |
CC(=O)NC(C(=O)NO)c1ccc(-n2cccn2)cc1
|
| CHEMBL3359693 ChEMBL | Q8IL11 | 10.55 ~0.0 nM | 316.4 Da LogP 1.58 TPSA 96.3 | ✓ Ro5 | ✓ Clean |
CC(C)(C)C(=O)NC(C(=O)NO)c1ccc(-n2cccn2)cc1
|
| CHEMBL3359688 ChEMBL | Q8IL11 | 10.52 ~0.0 nM | 332.4 Da LogP 1.94 TPSA 105.5 | ✓ Ro5 | ✓ Clean |
CC(C)(C)OC(=O)NC(C(=O)NO)c1ccc(-n2cccn2)cc1
|
| CHEMBL3359697 ChEMBL | Q8IL11 | 10.46 ~0.0 nM | 354.3 Da LogP 1.99 TPSA 96.3 | ✓ Ro5 | ✓ Clean |
O=C(NC(C(=O)NO)c1ccc(-n2cccn2)cc1)c1cccc(F)c1
|
| CHEMBL3359694 ChEMBL | Q8IL11 | 10.42 ~0.0 nM | 331.4 Da LogP 1.52 TPSA 108.3 | ✓ Ro5 | ✓ Clean |
CC(C)(C)NC(=O)NC(C(=O)NO)c1ccc(-n2cccn2)cc1
|
| CHEMBL3359692 ChEMBL | Q8IL11 | 10.28 ~0.1 nM | 302.3 Da LogP 1.19 TPSA 96.3 | ✓ Ro5 | ✓ Clean |
CC(C)C(=O)NC(C(=O)NO)c1ccc(-n2cccn2)cc1
|
| CHEMBL3359695 ChEMBL | Q8IL11 | 9.81 ~0.2 nM | 336.4 Da LogP 1.85 TPSA 96.3 | ✓ Ro5 | ✓ Clean |
O=C(NC(C(=O)NO)c1ccc(-n2cccn2)cc1)c1ccccc1
|
| CHEMBL1090914 ChEMBL | P28839 | 8.34 ~4.6 nM | 215.2 Da LogP 1.08 TPSA 83.6 | ✓ Ro5 | ✓ Clean |
NC(CCc1ccccc1)P(=O)(O)O
|
| 2X0 ChEMBL | P28839 | 8.30 ~5.0 nM | 215.2 Da LogP 1.08 TPSA 83.6 | ✓ Ro5 | ✓ Clean |
c1ccc(cc1)CC[C@H](N)P(=O)(O)O
|
| CHEMBL2103847 ChEMBL | P28838 | 8.30 ~5.0 nM | 406.5 Da LogP 1.86 TPSA 125.0 | ✓ Ro5 | ✓ Clean |
CC(C)C[C@@H](C(=O)N[C@H](C(=O)OC1CCCC1)c1ccccc1…
|
| CHEMBL289824 ChEMBL | P28839 | 8.11 ~7.8 nM | 199.2 Da LogP 1.37 TPSA 63.3 | ✓ Ro5 | ✓ Clean |
NC(CCc1ccccc1)[PH](=O)O
|
| CHEMBL88808 ChEMBL | Q8IL11 | 8.00 ~10.0 nM | 377.4 Da LogP 2.82 TPSA 120.9 | ✓ Ro5 | ✓ Clean |
NC(CCc1ccccc1)P(=O)(O)CC(Cc1ccc(O)cc1)C(=O)O
|
| CHEMBL327844 ChEMBL | Q8IL11 | 7.89 ~12.9 nM | 361.4 Da LogP 3.12 TPSA 100.6 | ✓ Ro5 | ✓ Clean |
NC(CCc1ccccc1)P(=O)(O)CC(Cc1ccccc1)C(=O)O
|
| CHEMBL3355104 ChEMBL | P28839 | 7.70 ~20.0 nM | 391.4 Da LogP 2.61 TPSA 120.9 | ✓ Ro5 | ✓ Clean |
NC(CCc1ccc(CO)cc1)P(=O)(O)CC(Cc1ccccc1)C(=O)O
|
| CHEMBL28650 ChEMBL | P28838 | 7.52 ~30.2 nM | 474.6 Da LogP -0.95 TPSA 208.1 | 1 viol. | ✓ Clean |
CC(C)C[C@@H](N)[C@H](O)C(=O)N[C@H](C(=O)N[C@H](…
|
| CHEMBL4209822 ChEMBL | P28839 | 7.52 ~30.2 nM | 338.4 Da LogP 0.46 TPSA 136.0 | ✓ Ro5 | ✓ Clean |
CC(C)C[C@H](C(=O)N[C@H](C(=O)O)c1ccccc1)[C@H](O…
|
| CHEMBL3355106 ChEMBL | P28839 | 7.41 ~38.9 nM | 362.4 Da LogP 2.51 TPSA 113.5 | ✓ Ro5 | ✓ Clean |
NC(CCc1ccncc1)P(=O)(O)CC(Cc1ccccc1)C(=O)O
|
| 37B ChEMBL | P28838 | 7.35 ~44.7 nM | 361.4 Da LogP 3.12 TPSA 100.6 | ✓ Ro5 | ✓ Clean |
c1ccc(cc1)CC[C@H](N)P(=O)(C[C@@H](Cc2ccccc2)C(=…
|
| CHEMBL3355105 ChEMBL | P28839 | 7.30 ~50.1 nM | 362.4 Da LogP 2.51 TPSA 113.5 | ✓ Ro5 | ✓ Clean |
NC(CCc1cccnc1)P(=O)(O)CC(Cc1ccccc1)C(=O)O
|
| CHEMBL88476 ChEMBL | P28838 | 7.22 ~60.3 nM | 115.2 Da LogP 0.56 TPSA 43.1 | ✓ Ro5 | ✓ Clean |
CC(C)CC(N)C=O
|
| CHEMBL2153736 ChEMBL | P28838 | 7.19 ~64.6 nM | 279.3 Da LogP 2.33 TPSA 100.6 | ✓ Ro5 | ✓ Clean |
CC(C)CC(CP(=O)(O)[C@@H](N)CC(C)C)C(=O)O
|
| CHEMBL328319 ChEMBL | P28838 | 7.19 ~64.6 nM | 279.3 Da LogP 2.33 TPSA 100.6 | ✓ Ro5 | ✓ Clean |
CC(C)CC(CP(=O)(O)C(N)CC(C)C)C(=O)O
|
| CHEMBL327182 ChEMBL | P28838 | 7.13 ~74.1 nM | 327.4 Da LogP 2.92 TPSA 100.6 | ✓ Ro5 | ✓ Clean |
CC(C)CC(CP(=O)(O)C(N)CCc1ccccc1)C(=O)O
|
| CHEMBL3355110 ChEMBL | P28839 | 7.13 ~74.1 nM | 391.4 Da LogP 1.97 TPSA 139.5 | ✓ Ro5 | ✓ Clean |
NCc1ccc(CC(CP(=O)(O)C(N)CCc2cccnc2)C(=O)O)cc1
|
| CHEMBL284501 ChEMBL | P28838 | 7.12 ~75.9 nM | 199.2 Da LogP 0.66 TPSA 69.4 | ✓ Ro5 | ✓ Clean |
COC(=O)/C=C\C(=O)[C@@H](N)CC(C)C
|
| CHEMBL3359689 ChEMBL | Q8IL11 | 7.07 ~85.1 nM | 268.7 Da LogP 0.80 TPSA 93.2 | ✓ Ro5 | ✓ Clean |
Cl.NC(C(=O)NO)c1ccc(-n2cccn2)cc1
|
| CHEMBL4206158 ChEMBL | P28839 | 7.00 ~100.0 nM | 406.5 Da LogP 1.86 TPSA 125.0 | ✓ Ro5 | ✓ Clean |
CC(C)C[C@H](C(=O)N[C@H](C(=O)OC1CCCC1)c1ccccc1)…
|
| CHEMBL3355111 ChEMBL | P28839 | 6.97 ~107.2 nM | 391.4 Da LogP 1.97 TPSA 139.5 | ✓ Ro5 | ✓ Clean |
NCc1cccc(CC(CP(=O)(O)C(N)CCc2ccncc2)C(=O)O)c1
|
| CHEMBL1689155 ChEMBL | P28838 | 6.92 ~120.2 nM | 274.4 Da LogP 0.34 TPSA 112.6 | ✓ Ro5 | ✓ Clean |
CC(C)C[C@H](NC(=O)[C@@H](O)[C@H](N)CC(C)C)C(=O)O
|
| CHEMBL3355109 ChEMBL | P28839 | 6.86 ~138.0 nM | 390.4 Da LogP 2.58 TPSA 126.6 | ✓ Ro5 | ✓ Clean |
NCc1ccc(CC(CP(=O)(O)C(N)CCc2ccccc2)C(=O)O)cc1
|
| CHEMBL3355103 ChEMBL | P28839 | 6.80 ~158.5 nM | 377.4 Da LogP 2.82 TPSA 120.9 | ✓ Ro5 | ✓ Clean |
NC(CCc1ccc(O)cc1)P(=O)(O)CC(Cc1ccccc1)C(=O)O
|
| CHEMBL79092 ChEMBL | P28838 | 6.75 ~177.8 nM | 477.6 Da LogP -1.20 TPSA 159.1 | ✓ Ro5 | ✓ Clean |
C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSCN1C(=O)…
|
| CHEMBL3355108 ChEMBL | P28839 | 6.71 ~195.0 nM | 390.4 Da LogP 2.58 TPSA 126.6 | ✓ Ro5 | ✓ Clean |
NCc1cccc(CC(CP(=O)(O)C(N)CCc2ccccc2)C(=O)O)c1
|
| CHEMBL1673064 ChEMBL | P28839 | 6.68 ~208.9 nM | 221.2 Da LogP 1.81 TPSA 83.6 | ✓ Ro5 | ✓ Clean |
NC(CCC1CCCCC1)P(=O)(O)O
|
| CHEMBL3355100 ChEMBL | P28839 | 6.67 ~213.8 nM | 389.4 Da LogP 3.73 TPSA 100.6 | ✓ Ro5 | ✓ Clean |
Cc1cc(C)cc(CCC(N)P(=O)(O)CC(Cc2ccccc2)C(=O)O)c1
|
| CHEMBL3355101 ChEMBL | P28839 | 6.67 ~213.8 nM | 406.4 Da LogP 3.03 TPSA 143.8 | ✓ Ro5 | ✓ Clean |
NC(CCc1ccc([N+](=O)[O-])cc1)P(=O)(O)CC(Cc1ccccc…
|
| 2WW ChEMBL | P28839 | 6.66 ~218.8 nM | 167.1 Da LogP 0.49 TPSA 83.6 | ✓ Ro5 | ✓ Clean |
CC(C)C[C@@H](N)P(=O)(O)O
|
| CHEMBL1093530 ChEMBL | P28838 | 6.64 ~229.1 nM | 243.2 Da LogP 2.58 TPSA 72.6 | ✓ Ro5 | ✓ Clean |
CC(C)CC(N)P(=O)(O)Oc1ccccc1
|
| CHEMBL89318 ChEMBL | P28838 | 6.64 ~229.1 nM | 167.1 Da LogP 0.49 TPSA 83.6 | ✓ Ro5 | ✓ Clean |
CC(C)CC(N)P(=O)(O)O
|
| CHEMBL252204 ChEMBL | P28838 | 6.57 ~269.2 nM | 361.4 Da LogP 3.12 TPSA 100.6 | ✓ Ro5 | ✓ Clean |
N[C@@H](CCc1ccccc1)P(=O)(O)C[C@H](Cc1ccccc1)C(=…
|
| CHEMBL78505 ChEMBL | P28838 | 6.54 ~288.4 nM | 633.8 Da LogP -2.19 TPSA 217.3 | 2 viol. | ✓ Clean |
C[C@H](NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@…
|
| CHEMBL311875 ChEMBL | P28838 | 6.52 ~302.0 nM | 459.5 Da LogP -1.11 TPSA 159.1 | ✓ Ro5 | ✓ Clean |
C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)…
|
| CHEMBL68979 ChEMBL | P28838 | 6.48 ~331.1 nM | 438.5 Da LogP 2.38 TPSA 133.2 | ✓ Ro5 | ✓ Clean |
CC(C)C[C@H](/N=C(\S)[C@@H](O)[C@H](N)Cc1ccccc1)…
|
| CHEMBL88179 ChEMBL | P28838 | 6.48 ~331.1 nM | 223.2 Da LogP 1.06 TPSA 100.6 | ✓ Ro5 | ✓ Clean |
CC(C)CC(N)P(=O)(O)CCC(=O)O
|
| CHEMBL1090913 ChEMBL | P28838 | 6.38 ~416.9 nM | 201.2 Da LogP 0.69 TPSA 83.6 | ✓ Ro5 | ✓ Clean |
NC(Cc1ccccc1)P(=O)(O)O
|
| CHEMBL1093247 ChEMBL | P28838 | 6.38 ~416.9 nM | 277.3 Da LogP 2.78 TPSA 72.6 | ✓ Ro5 | ✓ Clean |
NC(Cc1ccccc1)P(=O)(O)Oc1ccccc1
|
| PPH ChEMBL | P28838 | 6.38 ~416.9 nM | 201.2 Da LogP 0.69 TPSA 83.6 | ✓ Ro5 | ✓ Clean |
c1ccc(cc1)C[C@H](N)P(=O)(O)O
|
| CHEMBL3359686 ChEMBL | Q8IL11 | 6.33 ~467.7 nM | 317.3 Da LogP 2.52 TPSA 93.5 | ✓ Ro5 | ✓ Clean |
CC(C)(C)OC(=O)NC(C(=O)O)c1ccc(-n2cccn2)cc1
|
| CHEMBL38475 ChEMBL | P28838 | 6.33 ~467.7 nM | 209.2 Da LogP 1.81 TPSA 83.6 | ✓ Ro5 | ✓ Clean |
CCCCCCCC(N)P(=O)(O)O
|
| CHEMBL134319 ChEMBL | P28838 | 6.30 ~501.2 nM | 264.4 Da LogP 1.08 TPSA 75.3 | ✓ Ro5 | ✓ Clean |
CC(C)CCNC(=O)[C@H](O)[C@@H](N)Cc1ccccc1
|
| CHEMBL309130 ChEMBL | P28838 | 6.29 ~512.9 nM | 264.4 Da LogP 1.08 TPSA 75.3 | ✓ Ro5 | ✓ Clean |
CC(C)CCNC(=O)[C@@H](O)[C@H](N)Cc1ccccc1
|
| CHEMBL305198 ChEMBL | P28838 | 6.26 ~549.5 nM | 324.4 Da LogP 1.47 TPSA 92.4 | ✓ Ro5 | ✓ Clean |
CC(C)C[C@H](NC(=O)[C@@H](S)[C@H](N)Cc1ccccc1)C(…
|
| CHEMBL3355102 ChEMBL | P28839 | 6.23 ~588.8 nM | 377.4 Da LogP 2.82 TPSA 120.9 | ✓ Ro5 | ✓ Clean |
NC(CCc1cccc(O)c1)P(=O)(O)CC(Cc1ccccc1)C(=O)O
|
| CHEMBL3143143 ChEMBL | P28838 | 6.05 ~891.3 nM | 428.6 Da LogP 1.16 TPSA 133.6 | ✓ Ro5 | ✓ Clean |
CC(C)CCNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](O)…
|
| BEY ChEMBL | P28838 | 6.00 ~1.0 µM | 361.4 Da LogP 3.12 TPSA 100.6 | ✓ Ro5 | ✓ Clean |
c1ccc(cc1)CC[C@@H](N)[P@@](=O)(C[C@@H](Cc2ccccc…
|
| CHEMBL1204264 ChEMBL | P28838 | 6.00 ~1.0 µM | 360.9 Da LogP 1.89 TPSA 92.4 | ✓ Ro5 | ✓ Clean |
CC(C)C[C@H](NC(=O)[C@@H](S)[C@H](N)Cc1ccccc1)C(…
|
| CHEMBL40508 ChEMBL | P28838 | 6.00 ~1.0 µM | 181.2 Da LogP 1.03 TPSA 83.6 | ✓ Ro5 | ✓ Clean |
CCCCCC(N)P(=O)(O)O
|
| A4Z ChEMBL | Q8IL11 | — | 223.3 Da LogP 1.91 TPSA 58.6 | ✓ Ro5 | ✓ Clean |
CCCCOc1ccc(cc1)CC(=O)NO
|
| CHEMBL1299222 ChEMBL | Q8IL11 | — | 312.4 Da LogP 0.86 TPSA 114.2 | ✓ Ro5 | ✓ Clean |
Cc1nc(NS(=O)(=O)c2ccccc2)sc1C(=O)NN
|
| CHEMBL1326175 ChEMBL | Q8IL11 | — | 481.6 Da LogP 4.80 TPSA 110.6 | ✓ Ro5 | ✓ Clean |
COc1cc(NC(=O)CSc2ncnc3scc(-c4ccccc4)c23)c(C(=O)…
|
| CHEMBL1342344 ChEMBL | Q8IL11 | — | 426.5 Da LogP 4.24 TPSA 97.8 | ✓ Ro5 | ✓ Clean |
CCc1cc2ccccc2nc1SCC(=O)Nc1cc(OC)c(OC)cc1C(=O)O
|
| CHEMBL1361530 ChEMBL | Q8IL11 | — | 470.5 Da LogP 3.97 TPSA 116.2 | ✓ Ro5 | ✓ Clean |
CCc1cc2cc3c(cc2nc1SCC(=O)Nc1cc(OC)c(OC)cc1C(=O)…
|
| CHEMBL1367885 ChEMBL | Q8IL11 | — | 358.4 Da LogP 4.25 TPSA 100.9 | ✓ Ro5 | ✓ Clean |
C/C(=C\c1ccco1)C1C(C#N)=C(N)Oc2[nH]nc(-c3ccc(C)…
|
| CHEMBL1370991 ChEMBL | Q8IL11 | — | 333.4 Da LogP 2.74 TPSA 94.5 | ✓ Ro5 | ✓ Clean |
N#Cc1c(NC(=O)CSc2nc[nH]n2)sc2c1CCCCC2
|
| CHEMBL1374083 ChEMBL | Q8IL11 | — | 188.2 Da LogP 2.40 TPSA 48.9 | ✓ Ro5 | ✓ Clean |
Cc1ccc(-c2cc(O)[nH]n2)c(C)c1
|
| CHEMBL1384526 ChEMBL | Q8IL11 | — | 253.4 Da LogP 2.97 TPSA 47.0 | ✓ Ro5 | ✓ Clean |
CCOc1ccc(Nc2nnc(S)s2)cc1
|
| CHEMBL1392396 ChEMBL | Q8IL11 | — | 466.5 Da LogP 3.11 TPSA 96.7 | ✓ Ro5 | ✓ Clean |
C=CCn1c(SCC(=O)NCc2ccc3c(c2)OCO3)nnc1C1COc2cccc…
|
| CHEMBL1400008 ChEMBL | Q8IL11 | — | 353.8 Da LogP 2.34 TPSA 83.3 | ✓ Ro5 | ✓ Clean |
COc1ccc(OC)c(S(=O)(=O)n2nnc3cc(Cl)ccc32)c1
|
| CHEMBL1412158 ChEMBL | Q8IL11 | — | 456.5 Da LogP 4.25 TPSA 107.0 | ✓ Ro5 | ✓ Clean |
CCc1cc2cc(OC)ccc2nc1SCC(=O)Nc1cc(OC)c(OC)cc1C(=…
|
| CHEMBL1421228 ChEMBL | Q8IL11 | — | 329.4 Da LogP 2.47 TPSA 78.5 | ✓ Ro5 | Alert |
N#C/C(=C/c1ccc(N2CCOCC2)o1)C(=O)NC1CCCCC1
|
| CHEMBL1422754 ChEMBL | Q8IL11 | — | 282.3 Da LogP 2.27 TPSA 59.7 | ✓ Ro5 | Alert |
CC1=NN(CCC#N)C(=O)/C1=C/c1ccc(N(C)C)cc1
|
| CHEMBL1424612 ChEMBL | Q8IL11 | — | 338.5 Da LogP 3.57 TPSA 58.1 | ✓ Ro5 | ✓ Clean |
Cc1cc(C)cc(NC(=O)C2CCN(c3nc(C)cc(C)n3)CC2)c1
|
| CHEMBL1433233 ChEMBL | Q8IL11 | — | 349.2 Da LogP 3.72 TPSA 78.4 | ✓ Ro5 | ✓ Clean |
O=C(O)Cc1ccc(NC(=O)Nc2ccc(Br)cc2)cc1
|
| CHEMBL1438342 ChEMBL | Q8IL11 | — | 483.0 Da LogP 3.99 TPSA 78.7 | ✓ Ro5 | ✓ Clean |
O=C(O)CC12C[C@H]3C[C@@H](C1)CC(n1ncc(N4CCN(c5cc…
|
| CHEMBL1444370 ChEMBL | Q8IL11 | — | 358.5 Da LogP 3.88 TPSA 90.2 | ✓ Ro5 | Alert |
N#Cc1c(NC(=O)C2CC=CCC2C(=O)O)sc2c1CCCCCC2
|
| CHEMBL1462218 ChEMBL | Q8IL11 | — | 440.5 Da LogP 4.61 TPSA 97.8 | ✓ Ro5 | ✓ Clean |
COc1cc(NC(=O)CSc2nc3c(C)ccc(C)c3cc2C)c(C(=O)O)c…
|
| CHEMBL1463795 ChEMBL | Q8IL11 | — | 294.4 Da LogP 2.59 TPSA 54.1 | ✓ Ro5 | ✓ Clean |
CN1CCN(C2=CC3=CC(=C(C#N)C#N)CCC3CC2)CC1
|
| CHEMBL1464552 ChEMBL | Q8IL11 | — | 432.5 Da LogP 2.66 TPSA 116.3 | ✓ Ro5 | ✓ Clean |
O=C(CSc1nnc(Nc2ccccc2)s1)NN1C(=O)NC2(CCCCC2)C1=O
|
| CHEMBL1481220 ChEMBL | Q8IL11 | — | 424.5 Da LogP 3.15 TPSA 94.4 | ✓ Ro5 | Alert |
CCN(CC)c1ccc(NC(=O)Cn2nnc(-c3cccc(OC)c3OC)n2)c(…
|
| CHEMBL1490352 ChEMBL | Q8IL11 | — | 305.3 Da LogP 0.79 TPSA 87.7 | ✓ Ro5 | Alert |
COCCNC(=O)/C(C#N)=C/c1ccc(N2CCOCC2)o1
|
| CHEMBL1490445 ChEMBL | Q8IL11 | — | 502.6 Da LogP 3.68 TPSA 140.0 | 1 viol. | ✓ Clean |
CCc1nnc(NC(=O)CSc2nnc(-c3ccc(NS(=O)(=O)c4ccccc4…
|
| CHEMBL1492010 ChEMBL | Q8IL11 | — | 194.6 Da LogP 2.44 TPSA 48.9 | ✓ Ro5 | ✓ Clean |
Oc1cc(-c2ccc(Cl)cc2)[nH]n1
|
| CHEMBL1492585 ChEMBL | Q8IL11 | — | 430.3 Da LogP 1.39 TPSA 7.1 | ✓ Ro5 | Alert |
CC[n+]1c(/C=C/c2ccc(N(C)C)cc2)ccc2ccccc21.[I-]
|
| CHEMBL1499872 ChEMBL | Q8IL11 | — | 440.5 Da LogP 2.46 TPSA 96.7 | ✓ Ro5 | ✓ Clean |
Cn1c(SCC(=O)NCc2ccc3c(c2)OCO3)nnc1C1COc2ccccc2O1
|
| CHEMBL1506414 ChEMBL | Q8IL11 | — | 440.5 Da LogP 4.55 TPSA 97.8 | ✓ Ro5 | ✓ Clean |
CCc1cc2ccc(C)cc2nc1SCC(=O)Nc1cc(OC)c(OC)cc1C(=O…
|
| CHEMBL1510425 ChEMBL | Q8IL11 | — | 524.0 Da LogP 4.80 TPSA 84.9 | 1 viol. | ✓ Clean |
COc1ccc(OC)c(NC(=O)C2C(C(=O)O)C3(Cl)C(Cl)=C(Cl)…
|
| CHEMBL1517055 ChEMBL | Q8IL11 | — | 385.4 Da LogP 3.10 TPSA 80.6 | ✓ Ro5 | ✓ Clean |
CCOc1ccc(NC(=O)CN2C(=O)S/C(=C/c3cccn3C)C2=O)cc1
|
| CHEMBL1535307 ChEMBL | Q8IL11 | — | 364.9 Da LogP 3.67 TPSA 90.2 | ✓ Ro5 | Alert |
N#Cc1c(NC(=O)C2CC(Cl)=CCC2C(=O)O)sc2c1CCCC2
|
| CHEMBL1538427 ChEMBL | Q8IL11 | — | 447.4 Da LogP 3.60 TPSA 108.7 | ✓ Ro5 | Alert |
Cc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(F)cc3)C2=O)c(C)n…
|
| CHEMBL1538544 ChEMBL | Q8IL11 | — | 313.7 Da LogP 4.50 TPSA 63.3 | ✓ Ro5 | ✓ Clean |
O=C(O)C/C(=C\c1ccc(Cl)cc1)c1nc2ccccc2o1
|
| CHEMBL1558568 ChEMBL | Q8IL11 | — | 378.9 Da LogP 3.92 TPSA 90.2 | ✓ Ro5 | Alert |
CC1CCc2sc(NC(=O)C3CC(Cl)=CCC3C(=O)O)c(C#N)c2C1
|
| CHEMBL1568805 ChEMBL | Q8IL11 | — | 192.2 Da LogP 1.51 TPSA 70.7 | ✓ Ro5 | Alert |
Cc1cc(=O)c2c(O)c(O)ccc2o1
|
| CHEMBL1572038 ChEMBL | Q8IL11 | — | 378.9 Da LogP 4.06 TPSA 90.2 | ✓ Ro5 | Alert |
N#Cc1c(NC(=O)C2CC(Cl)=CCC2C(=O)O)sc2c1CCCCC2
|
| CHEMBL1587393 ChEMBL | Q8IL11 | — | 358.5 Da LogP 3.74 TPSA 90.2 | ✓ Ro5 | Alert |
CCC1CCc2c(sc(NC(=O)C3CC=CCC3C(=O)O)c2C#N)C1
|
| CHEMBL1596275 ChEMBL | Q8IL11 | — | 413.5 Da LogP 4.42 TPSA 92.7 | ✓ Ro5 | Alert |
COC(=O)c1c(-c2cc(C)ccc2C)csc1NC(=O)C1CC=CCC1C(=…
|
| S16 ChEMBL | Q8IL11 | — | 290.7 Da LogP 3.68 TPSA 78.4 | ✓ Ro5 | ✓ Clean |
c1cc(cc(c1)NC(=O)Nc2ccc(cc2)Cl)C(=O)O
|
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 |
|---|---|---|---|---|---|
| ZINC100301955 ZINC | 1.000 | 251.3 Da LogP 2.98 TPSA 83.6 | ✓ Ro5 | ✓ Clean |
CCCCCCCCCC[C@H](N)P(=O)(O)O
|
| ZINC100508144 ZINC | 1.000 | 332.4 Da LogP 1.35 TPSA 94.3 | ✓ Ro5 | ✓ Clean |
N#Cc1c(/N=C/C2C(=O)NC(=S)NC2=O)sc2c1CCCC2
|
| ZINC1006114 ZINC | 1.000 | 385.4 Da LogP 3.10 TPSA 80.6 | ✓ Ro5 | ✓ Clean |
CCOc1ccc(NC(=O)CN2C(=O)S/C(=C\c3cccn3C)C2=O)cc1
|
| ZINC1065425 ZINC | 1.000 | 353.8 Da LogP 2.34 TPSA 83.3 | ✓ Ro5 | ✓ Clean |
COc1ccc(OC)c(S(=O)(=O)n2nnc3cc(Cl)ccc32)c1
|
| ZINC11592554 ZINC | 1.000 | 308.4 Da LogP 0.53 TPSA 112.6 | ✓ Ro5 | ✓ Clean |
CC(C)C[C@@H](NC(=O)[C@@H](O)[C@@H](N)Cc1ccccc1)…
|
| ZINC11592555 ZINC | 1.000 | 308.4 Da LogP 0.53 TPSA 112.6 | ✓ Ro5 | ✓ Clean |
CC(C)C[C@@H](NC(=O)[C@H](O)[C@@H](N)Cc1ccccc1)C…
|
| ZINC11592556 ZINC | 1.000 | 308.4 Da LogP 0.53 TPSA 112.6 | ✓ Ro5 | ✓ Clean |
CC(C)C[C@H](NC(=O)[C@H](O)[C@@H](N)Cc1ccccc1)C(…
|
| ZINC11616937 ZINC | 1.000 | 325.5 Da LogP 2.40 TPSA 57.6 | ✓ Ro5 | ✓ Clean |
C[C@@H](CS)C(=O)N1C[C@@H](Sc2ccccc2)C[C@@H]1C(=…
|
| ZINC11616938 ZINC | 1.000 | 325.5 Da LogP 2.40 TPSA 57.6 | ✓ Ro5 | ✓ Clean |
C[C@H](CS)C(=O)N1C[C@@H](Sc2ccccc2)C[C@@H]1C(=O…
|
| ZINC11616939 ZINC | 1.000 | 325.5 Da LogP 2.40 TPSA 57.6 | ✓ Ro5 | ✓ Clean |
C[C@@H](CS)C(=O)N1C[C@H](Sc2ccccc2)C[C@@H]1C(=O…
|
| ZINC1532730 ZINC | 1.000 | 308.4 Da LogP 0.53 TPSA 112.6 | ✓ Ro5 | ✓ Clean |
CC(C)C[C@@H](NC(=O)[C@@H](O)[C@H](N)Cc1ccccc1)C…
|
| ZINC1542895 ZINC | 1.000 | 308.4 Da LogP 0.53 TPSA 112.6 | ✓ Ro5 | ✓ Clean |
CC(C)C[C@H](NC(=O)[C@@H](O)[C@H](N)Cc1ccccc1)C(…
|
| ZINC1558987 ZINC | 1.000 | 308.4 Da LogP 0.53 TPSA 112.6 | ✓ Ro5 | ✓ Clean |
CC(C)C[C@@H](NC(=O)[C@H](O)[C@H](N)Cc1ccccc1)C(…
|
| ZINC1720868 ZINC | 1.000 | 251.3 Da LogP 2.98 TPSA 83.6 | ✓ Ro5 | ✓ Clean |
CCCCCCCCCC[C@@H](N)P(=O)(O)O
|
| ZINC217511932 ZINC | 1.000 | 483.0 Da LogP 3.99 TPSA 78.7 | ✓ Ro5 | ✓ Clean |
O=C(O)C[C@@]12C[C@@H]3C[C@@H](C[C@@](n4ncc(N5CC…
|
| ZINC2209164 ZINC | 1.000 | 447.4 Da LogP 3.60 TPSA 108.7 | ✓ Ro5 | Alert |
Cc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(F)cc3)C2=O)c(C)n…
|
| ZINC239128711 ZINC | 1.000 | 358.5 Da LogP 3.74 TPSA 90.2 | ✓ Ro5 | Alert |
CC[C@@H]1CCc2c(sc(NC(=O)[C@H]3CC=CC[C@H]3C(=O)O…
|
| ZINC239128712 ZINC | 1.000 | 358.5 Da LogP 3.74 TPSA 90.2 | ✓ Ro5 | Alert |
CC[C@@H]1CCc2c(sc(NC(=O)[C@@H]3CC=CC[C@H]3C(=O)…
|
| ZINC245231271 ZINC | 1.000 | 378.9 Da LogP 3.92 TPSA 90.2 | ✓ Ro5 | Alert |
C[C@@H]1CCc2sc(NC(=O)[C@@H]3CC(Cl)=CC[C@H]3C(=O…
|
| ZINC245231272 ZINC | 1.000 | 378.9 Da LogP 3.92 TPSA 90.2 | ✓ Ro5 | Alert |
C[C@@H]1CCc2sc(NC(=O)[C@H]3CC(Cl)=CC[C@H]3C(=O)…
|
| ZINC245231541 ZINC | 1.000 | 483.0 Da LogP 3.99 TPSA 78.7 | ✓ Ro5 | ✓ Clean |
O=C(O)C[C@@]12C[C@@H]3C[C@H](C1)C[C@@](n1ncc(N4…
|
| ZINC2545165 ZINC | 1.000 | 308.4 Da LogP 0.53 TPSA 112.6 | ✓ Ro5 | ✓ Clean |
CC(C)C[C@H](NC(=O)[C@H](O)[C@H](N)Cc1ccccc1)C(=…
|
| ZINC27996533 ZINC | 1.000 | 325.5 Da LogP 2.40 TPSA 57.6 | ✓ Ro5 | ✓ Clean |
C[C@@H](CS)C(=O)N1C[C@@H](Sc2ccccc2)C[C@H]1C(=O…
|
| ZINC33409669 ZINC | 1.000 | 282.3 Da LogP 2.27 TPSA 59.7 | ✓ Ro5 | Alert |
CC1=NN(CCC#N)C(=O)/C1=C/c1ccc(N(C)C)cc1
|
| ZINC3447463 ZINC | 1.000 | 432.5 Da LogP 2.66 TPSA 116.3 | ✓ Ro5 | ✓ Clean |
O=C(CSc1nnc(Nc2ccccc2)s1)NN1C(=O)NC2(CCCCC2)C1=O
|
| ZINC3477848 ZINC | 1.000 | 440.5 Da LogP 2.46 TPSA 96.7 | ✓ Ro5 | ✓ Clean |
Cn1c(SCC(=O)NCc2ccc3c(c2)OCO3)nnc1[C@H]1COc2ccc…
|
| ZINC3477851 ZINC | 1.000 | 440.5 Da LogP 2.46 TPSA 96.7 | ✓ Ro5 | ✓ Clean |
Cn1c(SCC(=O)NCc2ccc3c(c2)OCO3)nnc1[C@@H]1COc2cc…
|
| ZINC3780852 ZINC | 1.000 | 325.5 Da LogP 2.40 TPSA 57.6 | ✓ Ro5 | ✓ Clean |
C[C@H](CS)C(=O)N1C[C@@H](Sc2ccccc2)C[C@H]1C(=O)O
|
| ZINC3864130 ZINC | 1.000 | 413.5 Da LogP 4.42 TPSA 92.7 | ✓ Ro5 | Alert |
COC(=O)c1c(-c2cc(C)ccc2C)csc1NC(=O)[C@H]1CC=CC[…
|
| ZINC3864131 ZINC | 1.000 | 413.5 Da LogP 4.42 TPSA 92.7 | ✓ Ro5 | Alert |
COC(=O)c1c(-c2cc(C)ccc2C)csc1NC(=O)[C@@H]1CC=CC…
|
| ZINC3864132 ZINC | 1.000 | 413.5 Da LogP 4.42 TPSA 92.7 | ✓ Ro5 | Alert |
COC(=O)c1c(-c2cc(C)ccc2C)csc1NC(=O)[C@H]1CC=CC[…
|
| ZINC3864133 ZINC | 1.000 | 413.5 Da LogP 4.42 TPSA 92.7 | ✓ Ro5 | Alert |
COC(=O)c1c(-c2cc(C)ccc2C)csc1NC(=O)[C@@H]1CC=CC…
|
| ZINC3871797 ZINC | 1.000 | 223.3 Da LogP 1.91 TPSA 58.6 | ✓ Ro5 | ✓ Clean |
CCCCOc1ccc(CC(=O)NO)cc1
|
| ZINC3872446 ZINC | 1.000 | 302.2 Da LogP 1.31 TPSA 141.3 | ✓ Ro5 | Alert |
O=c1oc2c(O)c(O)cc3c(=O)oc4c(O)c(O)cc1c4c23
|
| ZINC395863 ZINC | 1.000 | 290.7 Da LogP 3.68 TPSA 78.4 | ✓ Ro5 | ✓ Clean |
O=C(Nc1ccc(Cl)cc1)Nc1cccc(C(=O)O)c1
|
| ZINC4181104 ZINC | 1.000 | 378.9 Da LogP 3.92 TPSA 90.2 | ✓ Ro5 | Alert |
C[C@@H]1CCc2sc(NC(=O)[C@@H]3CC(Cl)=CC[C@@H]3C(=…
|
| ZINC4181108 ZINC | 1.000 | 378.9 Da LogP 3.92 TPSA 90.2 | ✓ Ro5 | Alert |
C[C@@H]1CCc2sc(NC(=O)[C@H]3CC(Cl)=CC[C@@H]3C(=O…
|
| ZINC4611768 ZINC | 1.000 | 358.5 Da LogP 3.74 TPSA 90.2 | ✓ Ro5 | Alert |
CC[C@@H]1CCc2c(sc(NC(=O)[C@@H]3CC=CC[C@@H]3C(=O…
|
| ZINC4611771 ZINC | 1.000 | 358.5 Da LogP 3.74 TPSA 90.2 | ✓ Ro5 | Alert |
CC[C@@H]1CCc2c(sc(NC(=O)[C@H]3CC=CC[C@@H]3C(=O)…
|
| ZINC4658922 ZINC | 1.000 | 385.4 Da LogP 3.10 TPSA 80.6 | ✓ Ro5 | ✓ Clean |
CCOc1ccc(NC(=O)CN2C(=O)S/C(=C/c3cccn3C)C2=O)cc1
|
| ZINC4930 ZINC | 1.000 | 325.5 Da LogP 2.40 TPSA 57.6 | ✓ Ro5 | ✓ Clean |
C[C@H](CS)C(=O)N1C[C@H](Sc2ccccc2)C[C@@H]1C(=O)O
|
| ZINC5061692 ZINC | 1.000 | 282.3 Da LogP 2.27 TPSA 59.7 | ✓ Ro5 | Alert |
CC1=NN(CCC#N)C(=O)/C1=C\c1ccc(N(C)C)cc1
|
| ZINC6729571 ZINC | 1.000 | 349.2 Da LogP 3.72 TPSA 78.4 | ✓ Ro5 | ✓ Clean |
O=C(O)Cc1ccc(NC(=O)Nc2ccc(Br)cc2)cc1
|
| ZINC6797604 ZINC | 1.000 | 402.4 Da LogP 2.56 TPSA 147.4 | ✓ Ro5 | ✓ Clean |
Cc1ccc(-c2ccc(/C=N/NC3=NC(=O)[C@H](CC(=O)O)S3)o…
|
| ZINC7996813 ZINC | 1.000 | 308.4 Da LogP 0.53 TPSA 112.6 | ✓ Ro5 | ✓ Clean |
CC(C)C[C@H](NC(=O)[C@@H](O)[C@@H](N)Cc1ccccc1)C…
|
| ZINC8453912 ZINC | 1.000 | 484.1 Da LogP 4.93 TPSA 80.2 | ✓ Ro5 | ✓ Clean |
C=CCOc1c(OC)cc(/C=N\Nc2cccc(C(=O)O)c2)c(Br)c1Br
|
| ZINC8687043 ZINC | 1.000 | 483.0 Da LogP 3.99 TPSA 78.7 | ✓ Ro5 | ✓ Clean |
O=C(O)CC12C[C@@H]3C[C@H](C1)CC(n1ncc(N4CCN(c5cc…
|
| ZINC4272045 ZINC | 0.974 | 303.4 Da LogP 4.38 TPSA 7.1 | ✓ Ro5 | Alert |
CC[n+]1c(/C=C/c2ccc(N(C)C)cc2)ccc2ccccc21
|
| ZINC13148152 ZINC | 0.865 | 443.5 Da LogP 3.77 TPSA 108.7 | ✓ Ro5 | Alert |
Cc1ccc(N2C(=O)NC(=O)/C(=C/c3cc(C)n(-c4ccc(C(=O)…
|
| ZINC4047883 ZINC | 0.865 | 443.5 Da LogP 3.77 TPSA 108.7 | ✓ Ro5 | Alert |
Cc1ccc(N2C(=O)NC(=O)/C(=C\c3cc(C)n(-c4ccc(C(=O)…
|
PDB and ChEMBL records on this protein are shown in full. ChEMBL records from similar proteins are capped at the top 100 per protein (by pchembl) and ZINC at the top 50 (Tanimoto ≥ 0.5). ADME columns are descriptor-based screening flags, not experimental toxicity results.
Cross-references
External database identifiers for this protein, its structures, ligands, and metabolic reactions.
Sequence
Chemistry
ChEMBL
CHEMBL3359700
ChEMBL
CHEMBL3359698
ChEMBL
CHEMBL3359699
ChEMBL
CHEMBL3359691
ChEMBL
CHEMBL3359690
ChEMBL
CHEMBL3359693
ChEMBL
CHEMBL3359688
ChEMBL
CHEMBL3359697
ChEMBL
CHEMBL3359694
ChEMBL
CHEMBL3359692
ChEMBL
CHEMBL3359695
ChEMBL
CHEMBL1090914
ChEMBL
2X0
ChEMBL
CHEMBL2103847
ChEMBL
CHEMBL289824
ChEMBL
CHEMBL88808
ChEMBL
CHEMBL327844
ChEMBL
CHEMBL3355104
ChEMBL
CHEMBL28650
ChEMBL
CHEMBL4209822
ChEMBL
CHEMBL3355106
ChEMBL
37B
ChEMBL
CHEMBL3355105
ChEMBL
CHEMBL88476
ChEMBL
CHEMBL2153736
ChEMBL
CHEMBL328319
ChEMBL
CHEMBL327182
ChEMBL
CHEMBL3355110
ChEMBL
CHEMBL284501
ChEMBL
CHEMBL3359689
ChEMBL
CHEMBL4206158
ChEMBL
CHEMBL3355111
ChEMBL
CHEMBL1689155
ChEMBL
CHEMBL3355109
ChEMBL
CHEMBL3355103
ChEMBL
CHEMBL79092
ChEMBL
CHEMBL3355108
ChEMBL
CHEMBL1673064
ChEMBL
CHEMBL3355100
ChEMBL
CHEMBL3355101
ChEMBL
2WW
ChEMBL
CHEMBL1093530
ChEMBL
CHEMBL89318
ChEMBL
CHEMBL252204
ChEMBL
CHEMBL78505
ChEMBL
CHEMBL311875
ChEMBL
CHEMBL68979
ChEMBL
CHEMBL88179
ChEMBL
CHEMBL1090913
ChEMBL
CHEMBL1093247
ChEMBL
PPH
ChEMBL
CHEMBL3359686
ChEMBL
CHEMBL38475
ChEMBL
CHEMBL134319
ChEMBL
CHEMBL309130
ChEMBL
CHEMBL305198
ChEMBL
CHEMBL3355102
ChEMBL
CHEMBL3143143
ChEMBL
BEY
ChEMBL
CHEMBL1204264
ChEMBL
CHEMBL40508
ChEMBL
A4Z
ChEMBL
CHEMBL1299222
ChEMBL
CHEMBL1326175
ChEMBL
CHEMBL1342344
ChEMBL
CHEMBL1361530
ChEMBL
CHEMBL1367885
ChEMBL
CHEMBL1370991
ChEMBL
CHEMBL1374083
ChEMBL
CHEMBL1384526
ChEMBL
CHEMBL1392396
ChEMBL
CHEMBL1400008
ChEMBL
CHEMBL1412158
ChEMBL
CHEMBL1421228
ChEMBL
CHEMBL1422754
ChEMBL
CHEMBL1424612
ChEMBL
CHEMBL1433233
ChEMBL
CHEMBL1438342
ChEMBL
CHEMBL1444370
ChEMBL
CHEMBL1462218
ChEMBL
CHEMBL1463795
ChEMBL
CHEMBL1464552
ChEMBL
CHEMBL1481220
ChEMBL
CHEMBL1490352
ChEMBL
CHEMBL1490445
ChEMBL
CHEMBL1492010
ChEMBL
CHEMBL1492585
ChEMBL
CHEMBL1499872
ChEMBL
CHEMBL1506414
ChEMBL
CHEMBL1510425
ChEMBL
CHEMBL1517055
ChEMBL
CHEMBL1535307
ChEMBL
CHEMBL1538427
ChEMBL
CHEMBL1538544
ChEMBL
CHEMBL1558568
ChEMBL
CHEMBL1568805
ChEMBL
CHEMBL1572038
ChEMBL
CHEMBL1587393
ChEMBL
CHEMBL1596275
ChEMBL
S16