KpATCC43816 Protein target profile
calcineurin-like phosphoesterase family protein
Accession: VK055_2087
Length
550
Pocket druggability (P2Rank · AlphaFold DB model)
0.957
Direct ligand evidence
0
165 total records
Functional annotation
0 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 0.96.
Structure available
AlphaFold DB model + ColabFold model
Ligand evidence via structure/bioactivity
15 structural and 100 bioactivity records.
Risks to review
Low human similarity
A human hit was flagged, but identity is only 29.775% - a weak match, lower risk than a close homolog. This target also has a predicted binding pocket (P2Rank 0.96) — check the ligand evidence before deprioritizing on off-target risk alone.
Microbiome similarity
127 of 4744 screened genomes (2.7%) have a significant similarity hit. This target also has a predicted binding pocket (P2Rank 0.96) — check the ligand evidence before deprioritizing on off-target risk alone.
Best pocket may be a modeling artifact
FPocket selected-pocket score 0.97, 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 (%)
- 29.775 Lower values reduce human off-target concern.
- Human E-value
- 1.49e-12
- Gut microbiome similarity
- 2.7% of screened genomes Lower prevalence suggests narrower overlap with the screened gut microbiome.
Essentiality
- Essential (DEG)
- N
- DEG identity (%)
- 20.74 Higher values support similarity to known essential genes.
Structure confidence
- ColabFold pLDDT
- 94.48 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)
0.957
Druggability (FPocket)
0.968
ColabFold model
Core conservation
Conserved core gene
Gut microbiome
127 / 4744
genomes with a hit
Sequence
Primary amino-acid sequence viewer.
MHYFKHSVALALFAALSLGSLSAQAYEQDKTYKITILHTNDHHGHFWRNDYGEYGLAAQKTLVDGIRKEVAAEGGSVLLLSGGDINTGVPESDLQDAEPDFRGMNLIGYDAMAVGNHEFDNPLSVLRQQEKWAKFPFLSANIYQKSTGERLFKPWALFKRDGLKIAVIGLTTDDTAKIGNPEYFTDIEFRKPAEEAKLVIQELQQNEKPDVILATTHMGHYDNGNHGSNAPGDVEMARSLPAGSLAMIVGGHSQDPVCMAAENKKQVDYVPGTPCAPDRQNGIWIVQAHEWGKYVGRADFEFRNGEMKLVHYQLIPVNLKKKVTYDNGQSERVLYTPQIAENPQMMSLLTPFQNKGKAQLQVKIGSVNGHLEGDRSKVRFVQTNMGHLLLAAQMARSNADFAVMSGGGIRDSIEAGDITYKDVMKVQPFGNVLTYVDMNGKEVVDYLTAVAQMKPDSGAYPQFANVSFVAKDGKLNDLKIKGEPVDPAKTYRMATLSFNATGGDGYPNIADKPGYVNTGFIDAEVLKEYIEKNSPLDAAAYEPKGEVSWQ
Functional annotations
Enzyme classification and Gene Ontology terms linked to this protein.
5 GO
Subcellular localization
- Localization
- Periplasmic
Gene Ontology (GO)
5- GO:0009166 The chemical reactions and pathways resulting in the breakdown of nucleotides, any nucleoside that is esterified with (ortho)phosphate or an oligophosphate at any hydroxyl group on the glycose moiety; may be mono-, di- or triphosphate; this definition includes cyclic-nucleotides (nucleoside cyclic phosphates).
- GO:0016788 Catalysis of the hydrolysis of any ester bond.
- GO:0046872 Binding to a metal ion.
- GO:0000166 Binding to a nucleotide, any compound consisting of a nucleoside that is esterified with (ortho)phosphate or an oligophosphate at any hydroxyl group on the ribose or deoxyribose.
- GO:0016787 Catalysis of the hydrolysis of various bonds, e.g. C-O, C-N, C-C, phosphoric anhydride bonds, etc.
Sequence domains and features
Domain and signature matches imported from InterPro and related databases.
40 records
Show feature table
| Start | End | DB | Term | Name |
|---|---|---|---|---|
| 26 | 362 | FunFam | G3DSA:3.60.21.10:FF:000025 | Protein UshA |
| 363 | 549 | Gene3D | G3DSA:3.90.780.10 | - |
| 363 | 549 | InterPro | IPR036907 | 5'-Nucleotidase, C-terminal domain superfamily |
| 1 | 23 | Phobius | SIGNAL_PEPTIDE | Signal peptide region |
| 34 | 46 | ProSitePatterns | PS00785 | 5'-nucleotidase signature 1. |
| 34 | 46 | InterPro | IPR006146 | 5'-Nucleotidase, conserved site |
| 363 | 549 | FunFam | G3DSA:3.90.780.10:FF:000003 | Protein UshA |
| 24 | 550 | Phobius | NON_CYTOPLASMIC_DOMAIN | Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region. |
| 34 | 320 | CDD | cd07405 | MPP_UshA_N |
| 109 | 120 | ProSitePatterns | PS00786 | 5'-nucleotidase signature 2. |
| 109 | 120 | InterPro | IPR006146 | 5'-Nucleotidase, conserved site |
| 1 | 25 | SignalP_EUK | SignalP-noTM | SignalP-noTM |
| 19 | 23 | Phobius | SIGNAL_PEPTIDE_C_REGION | C-terminal region of a signal peptide. |
| 1 | 25 | SignalP_GRAM_POSITIVE | SignalP-TM | SignalP-TM |
| 26 | 362 | Gene3D | G3DSA:3.60.21.10 | - |
| 26 | 362 | InterPro | IPR029052 | Metallo-dependent phosphatase-like |
| 27 | 360 | SUPERFAMILY | SSF56300 | Metallo-dependent phosphatases |
| 27 | 360 | InterPro | IPR029052 | Metallo-dependent phosphatase-like |
| 238 | 261 | PRINTS | PR01607 | Apyrase family signature |
| 238 | 261 | InterPro | IPR006179 | 5'-Nucleotidase/apyrase |
| 417 | 440 | PRINTS | PR01607 | Apyrase family signature |
| 417 | 440 | InterPro | IPR006179 | 5'-Nucleotidase/apyrase |
| 207 | 224 | PRINTS | PR01607 | Apyrase family signature |
| 207 | 224 | InterPro | IPR006179 | 5'-Nucleotidase/apyrase |
| 283 | 303 | PRINTS | PR01607 | Apyrase family signature |
| 283 | 303 | InterPro | IPR006179 | 5'-Nucleotidase/apyrase |
| 484 | 503 | PRINTS | PR01607 | Apyrase family signature |
| 484 | 503 | InterPro | IPR006179 | 5'-Nucleotidase/apyrase |
| 32 | 50 | PRINTS | PR01607 | Apyrase family signature |
| 32 | 50 | InterPro | IPR006179 | 5'-Nucleotidase/apyrase |
| 35 | 254 | Pfam | PF00149 | Calcineurin-like phosphoesterase |
| 35 | 254 | InterPro | IPR004843 | Calcineurin-like phosphoesterase domain, ApaH type |
| 363 | 543 | SUPERFAMILY | SSF55816 | 5'-nucleotidase (syn. UDP-sugar hydrolase), C-terminal domain |
| 363 | 543 | InterPro | IPR036907 | 5'-Nucleotidase, C-terminal domain superfamily |
| 364 | 508 | Pfam | PF02872 | 5'-nucleotidase, C-terminal domain |
| 364 | 508 | InterPro | IPR008334 | 5'-Nucleotidase, C-terminal |
| 1 | 6 | Phobius | SIGNAL_PEPTIDE_N_REGION | N-terminal region of a signal peptide. |
| 23 | 539 | PANTHER | PTHR11575 | 5'-NUCLEOTIDASE-RELATED |
| 23 | 539 | InterPro | IPR006179 | 5'-Nucleotidase/apyrase |
| 7 | 18 | Phobius | SIGNAL_PEPTIDE_H_REGION | Hydrophobic region of a signal peptide. |
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
0.957
Likely same site as FPocket 1
2.3 Å
27 shared residues
96% of smaller site
Show in viewer
Surrounding area
Pocket 2
P2Rank #2
0.855
Surrounding area
Pocket 3
P2Rank #3
0.231
Surrounding area
Pocket 4
P2Rank #4
0.064
Surrounding area
Pocket 5
P2Rank #5
0.038
Surrounding area
Binding pockets · FPocket
Druggability (FPocket): high ≥ 0.7 · medium 0.4–0.69 · low < 0.4
Pocket 1
FPocket #1
0.968
Unusual size
Likely same site as P2Rank 1
2.3 Å
27 shared residues
96% of smaller site
Show in viewer
Surrounding area
Binding pockets · P2Rank
Druggability (P2Rank): high ≥ 0.5 · medium 0.2–0.49 · low < 0.2
Pocket 1
P2Rank #1
0.957
Likely same site as FPocket 2
5.5 Å
19 shared residues
95% of smaller site
Show in viewer
Surrounding area
Pocket 2
P2Rank #2
0.801
Surrounding area
Pocket 3
P2Rank #3
0.197
Surrounding area
Pocket 4
P2Rank #4
0.069
Surrounding area
Pocket 5
P2Rank #5
0.041
Surrounding area
Binding pockets · FPocket
Druggability (FPocket): high ≥ 0.7 · medium 0.4–0.69 · low < 0.4
Pocket 1
FPocket #2
0.929
Likely same site as P2Rank 1
5.5 Å
19 shared residues
95% of smaller site
Show in viewer
Surrounding area
All structural evidence
Structural evidence
0 + 2Experimental PDB entries plus predicted AlphaFold DB or ColabFold models. Click Switch to display a different loaded structure in the viewer.
| Entry | Method | Resolution | Chain | Coverage | Links | Status |
|---|---|---|---|---|---|---|
|
AlphaFold DB
AF_A0A0H3GP59
|
AlphaFold DB | — | — | full sequence | — | Viewing |
|
ColabFold
VK055_2087
|
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.
165 records
Chemistry signal
Structural and bioactivity evidence are both available for this target.
Direct evidence
0
same-protein records
Transferred evidence
115
records from similar proteins
Structural ligands
15
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 |
|---|---|---|---|---|---|---|
| 0XE RCSB PDB | P21589 | 446.4 Da LogP 0.14 TPSA 187.1 | 1 viol. | Alert |
c1ccc(cc1)C2=CC(=O)c3c(cc(c(c3O)O)O[C@H]4[C@@H]…
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| 0YQ RCSB PDB | P21589 | 473.4 Da LogP -5.14 TPSA 240.6 | 2 viol. | ✓ Clean |
C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)C…
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| A12 RCSB PDB | P21589 | 425.2 Da LogP -1.64 TPSA 223.4 | 2 viol. | ✓ Clean |
c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)…
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| ADN RCSB PDB | P21589 | 267.2 Da LogP -1.98 TPSA 139.5 | ✓ Ro5 | ✓ Clean |
c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)…
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|
| MTN RCSB PDB | P07024 | 264.4 Da LogP 1.82 TPSA 57.3 | ✓ Ro5 | ✓ Clean |
CC1(C=C(C(N1[O])(C)C)CSS(=O)(=O)C)C
|
|
| NYW RCSB PDB | P21589 | 440.2 Da LogP -2.05 TPSA 249.4 | 2 viol. | ✓ Clean |
c1nc2c(nc(nc2n1[C@H]3[C@@H]([C@@H]([C@H](O3)COP…
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|
| NYZ RCSB PDB | P21589 | 441.2 Da LogP -2.34 TPSA 243.3 | 2 viol. | ✓ Clean |
c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(C…
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| O02 RCSB PDB | P21589 | 455.3 Da LogP -2.35 TPSA 261.4 | 2 viol. | ✓ Clean |
c1nc2c(nc(nc2n1[C@H]3[C@@H]([C@@H]([C@H](O3)COP…
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| O05 RCSB PDB | P21589 | 510.4 Da LogP -3.25 TPSA 243.2 | 3 viol. | ✓ Clean |
c1nc2c(nc(nc2n1[C@H]3[C@@H]([C@@H]([C@H](O3)COP…
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| O1T RCSB PDB | P21589 | 580.8 Da LogP 2.35 TPSA 196.5 | 2 viol. | ✓ Clean |
C[C@@H](c1ccc(cc1)F)Nc2cc(nc3c2cnn3[C@H]4[C@@H]…
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| OO2 RCSB PDB | P21589 | 463.8 Da LogP 0.61 TPSA 172.1 | ✓ Ro5 | ✓ Clean |
c1nc2c(nc(nc2n1[C@H]3[C@@H]([C@@H]([C@H](O3)COC…
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| OO5 RCSB PDB | P21589 | 463.8 Da LogP 0.61 TPSA 172.1 | ✓ Ro5 | ✓ Clean |
c1c2c(nc(nc2n(n1)[C@H]3[C@@H]([C@@H]([C@H](O3)C…
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| QCQ RCSB PDB | P21589 | 551.8 Da LogP 2.03 TPSA 189.1 | 1 viol. | ✓ Clean |
c1ccc(cc1)CNc2c3c(nc(n2)Cl)n(cn3)[C@H]4[C@H]([C…
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| THM RCSB PDB | Q5SIP1 | 242.2 Da LogP -1.51 TPSA 104.6 | ✓ Ro5 | ✓ Clean |
CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CO)O
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| WO4 RCSB PDB | P07024 | 247.8 Da LogP -2.62 TPSA 80.3 | ✓ Ro5 | ✓ Clean |
[O-][W](=O)(=O)[O-]
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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 |
|---|---|---|---|---|---|---|
| CHEMBL5431118 ChEMBL | P21589 | 10.89 ~0.0 nM | 537.9 Da LogP 0.95 TPSA 163.3 | 1 viol. | ✓ Clean |
O=P(O)(O)COC[C@H]1O[C@@H](n2ncc3c(N4CC5(CCc6ccc…
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| CHEMBL4749428 ChEMBL | P21589 | 10.57 ~0.0 nM | 527.8 Da LogP 0.79 TPSA 209.4 | 3 viol. | ✓ Clean |
O=P(O)(O)CP(=O)(O)OC[C@H]1O[C@@H](n2ncc3c(NC4CC…
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| CHEMBL4776758 ChEMBL | P21589 | 10.55 ~0.0 nM | 580.8 Da LogP 2.35 TPSA 196.5 | 2 viol. | ✓ Clean |
C[C@H](Nc1nc(Cl)nc2c1ccn2[C@@H]1O[C@H](COP(=O)(…
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| CHEMBL4740465 ChEMBL | P21589 | 10.51 ~0.0 nM | 581.8 Da LogP 1.75 TPSA 209.4 | 3 viol. | ✓ Clean |
C[C@H](Nc1nc(Cl)nc2c1cnn2[C@@H]1O[C@H](COP(=O)(…
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| CHEMBL4746184 ChEMBL | P21589 | 10.51 ~0.0 nM | 580.8 Da LogP 2.35 TPSA 196.5 | 2 viol. | ✓ Clean |
C[C@H](Nc1nc(Cl)nc2c1ccn2[C@@H]1O[C@H](COP(=O)(…
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| CHEMBL4797225 ChEMBL | P21589 | 10.49 ~0.0 nM | 580.8 Da LogP 2.35 TPSA 196.5 | 2 viol. | ✓ Clean |
C[C@H](Nc1nc(Cl)nc2c1ccn2[C@@H]1O[C@H](COP(=O)(…
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| CHEMBL4790144 ChEMBL | P21589 | 10.28 ~0.1 nM | 549.8 Da LogP 1.05 TPSA 209.4 | 3 viol. | ✓ Clean |
O=P(O)(O)CP(=O)(O)OC[C@H]1O[C@@H](n2ncc3c(NCc4c…
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| CHEMBL4745002 ChEMBL | P21589 | 10.24 ~0.1 nM | 563.8 Da LogP 1.61 TPSA 209.4 | 3 viol. | ✓ Clean |
C[C@@H](Nc1nc(Cl)nc2c1cnn2[C@@H]1O[C@H](COP(=O)…
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| CHEMBL4784155 ChEMBL | P21589 | 10.15 ~0.1 nM | 581.8 Da LogP 1.75 TPSA 209.4 | 3 viol. | ✓ Clean |
C[C@H](Nc1nc(Cl)nc2c1cnn2[C@@H]1O[C@H](COP(=O)(…
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| CHEMBL5984330 ChEMBL | P21589 | 10.13 ~0.1 nM | 574.3 Da LogP 1.15 TPSA 172.5 | 2 viol. | ✓ Clean |
O=P(O)(O)COC[C@H]1O[C@@H](n2ncc3c(N4CC5(C4)OCc4…
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| CHEMBL4777161 ChEMBL | P21589 | 10.02 ~0.1 nM | 581.8 Da LogP 1.75 TPSA 209.4 | 3 viol. | ✓ Clean |
C[C@H](Nc1nc(Cl)nc2c1cnn2[C@@H]1O[C@H](COP(=O)(…
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| CHEMBL5929751 ChEMBL | P21589 | 9.96 ~0.1 nM | 503.9 Da LogP 1.02 TPSA 163.3 | 1 viol. | ✓ Clean |
O=P(O)(O)COC[C@H]1O[C@@H](n2ncc3c(N4CC5(CCCCC5)…
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| CHEMBL4753354 ChEMBL | P21589 | 9.92 ~0.1 nM | 541.8 Da LogP 0.81 TPSA 200.6 | 2 viol. | ✓ Clean |
CN(c1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)CP(…
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| CHEMBL5786397 ChEMBL | P21589 | 9.89 ~0.1 nM | 567.9 Da LogP 0.96 TPSA 172.5 | 2 viol. | ✓ Clean |
COc1ccc2c(c1)CCC21CN(c2nc(Cl)nc3c2cnn3[C@@H]2O[…
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| CHEMBL4758486 ChEMBL | P21589 | 9.82 ~0.2 nM | 543.8 Da LogP 1.79 TPSA 180.4 | 1 viol. | ✓ Clean |
CN(c1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)CP(…
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| CHEMBL4763896 ChEMBL | P21589 | 9.82 ~0.2 nM | 529.8 Da LogP 1.77 TPSA 189.2 | 1 viol. | ✓ Clean |
O=P(O)(O)CP(=O)(O)OC[C@H]1O[C@@H](n2ncc3c(NC4CC…
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| CHEMBL4743437 ChEMBL | Q61503 | 9.80 ~0.2 nM | 563.8 Da LogP 1.61 TPSA 209.4 | 3 viol. | ✓ Clean |
C[C@H](Nc1nc(Cl)nc2c1cnn2[C@@H]1O[C@H](COP(=O)(…
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| CHEMBL4744502 ChEMBL | P21589 | 9.70 ~0.2 nM | 527.8 Da LogP 0.79 TPSA 209.4 | 3 viol. | ✓ Clean |
O=P(O)(O)CP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(NC4CC…
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| CHEMBL5867535 ChEMBL | P21589 | 9.60 ~0.3 nM | 555.9 Da LogP 1.09 TPSA 163.3 | 1 viol. | ✓ Clean |
O=P(O)(O)COC[C@H]1O[C@@H](n2ncc3c(N4CC5(CCc6ccc…
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| CHEMBL4780231 ChEMBL | P21589 | 9.52 ~0.3 nM | 563.8 Da LogP 1.61 TPSA 209.4 | 3 viol. | ✓ Clean |
C[C@H](Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](COP(=O)(…
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| CHEMBL4788910 ChEMBL | P21589 | 9.52 ~0.3 nM | 549.8 Da LogP 1.05 TPSA 209.4 | 3 viol. | ✓ Clean |
O=P(O)(O)CP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(NCc4c…
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| CHEMBL5956909 ChEMBL | P21589 | 9.52 ~0.3 nM | 542.0 Da LogP 2.17 TPSA 151.8 | 1 viol. | ✓ Clean |
C#C[C@@]1(O)[C@@H](COC(Cc2ccccc2)C(=O)O)O[C@@H]…
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| CHEMBL6017169 ChEMBL | P21589 | 9.52 ~0.3 nM | 516.0 Da LogP 1.27 TPSA 143.1 | 1 viol. | ✓ Clean |
C#C[C@@]1(O)[C@@H](COC(Cc2ccccc2)C(=O)O)O[C@@H]…
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| CHEMBL5624492 ChEMBL | P21589 | 9.50 ~0.3 nM | 583.8 Da LogP 1.10 TPSA 209.8 | 2 viol. | ✓ Clean |
CN(Cc1ccccc1F)c1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](CO…
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| KYW ChEMBL | P21589 | 9.50 ~0.3 nM | 563.8 Da LogP 1.07 TPSA 200.6 | 2 viol. | ✓ Clean |
CN(Cc1ccccc1)c2c3c(nc(n2)Cl)n(cn3)[C@H]4[C@@H](…
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| CHEMBL4748647 ChEMBL | P21589 | 9.40 ~0.4 nM | 529.8 Da LogP 1.77 TPSA 189.2 | 1 viol. | ✓ Clean |
O=P(O)(O)CP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(NC4CC…
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| CHEMBL4791237 ChEMBL | P21589 | 9.40 ~0.4 nM | 551.8 Da LogP 0.94 TPSA 218.6 | 3 viol. | ✓ Clean |
O=P(O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(NCc4c…
|
| CHEMBL5818615 ChEMBL | P21589 | 9.40 ~0.4 nM | 542.0 Da LogP 1.80 TPSA 143.1 | 1 viol. | ✓ Clean |
C#C[C@@]1(O)[C@@H](COC(Cc2ccccc2)C(=O)O)O[C@@H]…
|
| CHEMBL5081267 ChEMBL | P21589 | 9.36 ~0.4 nM | 849.6 Da LogP 2.48 TPSA 208.7 | 2 viol. | ✓ Clean |
CCN(CC)CC.CCN(CC)CC.Cn1c(=O)n([C@@H]2O[C@H](COP…
|
| CHEMBL5083600 ChEMBL | P21589 | 9.36 ~0.4 nM | 802.6 Da LogP 2.63 TPSA 208.7 | 2 viol. | ✓ Clean |
CCN(CC)CC.CCN(CC)CC.Cn1c(=O)n([C@@H]2O[C@H](COP…
|
| CHEMBL5403339 ChEMBL | P21589 | 9.30 ~0.5 nM | 557.9 Da LogP 0.63 TPSA 203.1 | 2 viol. | ✓ Clean |
Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](COC(Cc2ccccc2)(…
|
| CHEMBL5811144 ChEMBL | P21589 | 9.30 ~0.5 nM | 602.0 Da LogP 0.23 TPSA 200.6 | 2 viol. | ✓ Clean |
C#C[C@@]1(O)[C@@H](COC(Cc2ccccc2)(C(=O)O)C(=O)O…
|
| CHEMBL5074970 ChEMBL | P21589 | 9.29 ~0.5 nM | 849.8 Da LogP 4.53 TPSA 208.7 | 2 viol. | ✓ Clean |
CCN(CC)CC.CCN(CC)CC.Cn1c(=O)n([C@@H]2O[C@H](COP…
|
| CHEMBL4743237 ChEMBL | P21589 | 9.28 ~0.5 nM | 537.9 Da LogP -0.02 TPSA 201.5 | 3 viol. | ✓ Clean |
COCC(CO)(OC[C@H]1O[C@@H](n2ncc3c(NC4CCCC4)nc(Cl…
|
| CHEMBL4757563 ChEMBL | P21589 | 9.28 ~0.5 nM | 589.9 Da LogP 1.56 TPSA 200.6 | 2 viol. | ✓ Clean |
CN(c1nc(Cl)nc2c1cnn2[C@@H]1O[C@H](COP(=O)(O)CP(…
|
| CHEMBL4748576 ChEMBL | P21589 | 9.22 ~0.6 nM | 539.4 Da LogP 1.26 TPSA 198.4 | 2 viol. | ✓ Clean |
COCc1nc(NC2CCCC2)c2ncn([C@@H]3O[C@H](COP(=O)(O)…
|
| CHEMBL5415675 ChEMBL | P21589 | 9.22 ~0.6 nM | 573.9 Da LogP -0.55 TPSA 200.6 | 2 viol. | ✓ Clean |
C#C[C@@]1(O)[C@@H](COC(Cc2ccccc2)(C(=O)O)C(=O)O…
|
| CHEMBL5902623 ChEMBL | P21589 | 9.22 ~0.6 nM | 542.0 Da LogP 1.66 TPSA 143.1 | 1 viol. | ✓ Clean |
C#C[C@@]1(O)[C@@H](COC(Cc2ccccc2)C(=O)O)O[C@@H]…
|
| CHEMBL5904355 ChEMBL | P21589 | 9.22 ~0.6 nM | 598.4 Da LogP 3.08 TPSA 151.8 | 1 viol. | ✓ Clean |
C#C[C@@]1(O)[C@@H](COC(Cc2ccccc2)C(=O)O)O[C@@H]…
|
| CHEMBL6011116 ChEMBL | P21589 | 9.22 ~0.6 nM | 579.0 Da LogP 1.94 TPSA 177.1 | 1 viol. | ✓ Clean |
C#C[C@@]1(O)[C@@H](COC(Cc2ccccc2)(C(=O)O)C(=O)O…
|
| CHEMBL5078828 ChEMBL | P21589 | 9.20 ~0.6 nM | 809.8 Da LogP 0.56 TPSA 263.9 | 3 viol. | ✓ Clean |
CCN(CC)CC.CCN(CC)CC.Cn1c(=O)n([C@@H]2O[C@H](COP…
|
| CHEMBL4471306 ChEMBL | Q61503 | 9.18 ~0.7 nM | 580.8 Da LogP 2.35 TPSA 196.5 | 2 viol. | ✓ Clean |
C[C@H](Nc1cc(Cl)nc2c1cnn2[C@@H]1O[C@H](COP(=O)(…
|
| CHEMBL5080841 ChEMBL | P21589 | 9.17 ~0.7 nM | 758.2 Da LogP 2.53 TPSA 208.7 | 2 viol. | ✓ Clean |
CCN(CC)CC.CCN(CC)CC.Cn1c(=O)n([C@@H]2O[C@H](COP…
|
| CHEMBL4746820 ChEMBL | P21589 | 9.15 ~0.7 nM | 501.8 Da LogP 0.26 TPSA 209.4 | 3 viol. | ✓ Clean |
CC(C)Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)…
|
| CHEMBL4750588 ChEMBL | P21589 | 9.15 ~0.7 nM | 563.8 Da LogP 1.61 TPSA 209.4 | 3 viol. | ✓ Clean |
C[C@@H](Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](COP(=O)…
|
| CHEMBL5563097 ChEMBL | P21589 | 9.13 ~0.7 nM | 546.4 Da LogP 1.70 TPSA 196.5 | 2 viol. | ✓ Clean |
C[C@H](Nc1ccnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)CP…
|
| CHEMBL4761534 ChEMBL | P21589 | 9.10 ~0.8 nM | 531.8 Da LogP 0.61 TPSA 198.4 | 2 viol. | ✓ Clean |
O=P(O)(O)CP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N[C@H…
|
| CHEMBL5417110 ChEMBL | P21589 | 9.10 ~0.8 nM | 572.0 Da LogP 1.09 TPSA 189.2 | 2 viol. | ✓ Clean |
C#C[C@@]1(O)[C@@H](COC(Cc2ccccc2)(C(=O)O)C(=O)O…
|
| CHEMBL5874964 ChEMBL | P21589 | 9.10 ~0.8 nM | 582.0 Da LogP 2.57 TPSA 151.8 | 1 viol. | ✓ Clean |
C#C[C@@]1(O)[C@@H](COC(Cc2ccccc2)C(=O)O)O[C@@H]…
|
| CHEMBL5932150 ChEMBL | P21589 | 9.10 ~0.8 nM | 528.0 Da LogP 1.64 TPSA 151.8 | 1 viol. | ✓ Clean |
C#C[C@@]1(O)[C@@H](COC(Cc2ccccc2)C(=O)O)O[C@@H]…
|
| CHEMBL6032196 ChEMBL | P21589 | 9.10 ~0.8 nM | 582.0 Da LogP 2.57 TPSA 151.8 | 1 viol. | ✓ Clean |
C#C[C@@]1(O)[C@@H](COC(Cc2ccccc2)C(=O)O)O[C@@H]…
|
| CHEMBL5086866 ChEMBL | P21589 | 9.07 ~0.9 nM | 781.8 Da LogP 1.66 TPSA 235.0 | 2 viol. | ✓ Clean |
CCN(CC)CC.CCN(CC)CC.COC(=O)c1ccc(CO/N=c2/ccn([C…
|
| CHEMBL4741516 ChEMBL | P21589 | 9.05 ~0.9 nM | 515.8 Da LogP 1.01 TPSA 180.4 | 1 viol. | ✓ Clean |
O=P(O)(O)CP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N4CCC…
|
| CHEMBL5076916 ChEMBL | P21589 | 9.05 ~0.9 nM | 737.8 Da LogP 2.18 TPSA 208.8 | 2 viol. | ✓ Clean |
CCN(CC)CC.CCN(CC)CC.Cc1ccc(CO/N=c2/ccn([C@@H]3O…
|
| CHEMBL5915270 ChEMBL | P21589 | 9.05 ~0.9 nM | 614.0 Da LogP 3.04 TPSA 152.3 | 2 viol. | ✓ Clean |
O=P(O)(COC[C@H]1O[C@@H](n2ncc3c(N4CC5(CCc6ccccc…
|
| CHEMBL5953037 ChEMBL | P21589 | 9.05 ~0.9 nM | 528.0 Da LogP 1.41 TPSA 143.1 | 1 viol. | ✓ Clean |
C#C[C@@]1(O)[C@@H](COC(Cc2ccccc2)C(=O)O)O[C@@H]…
|
| CHEMBL4751244 ChEMBL | P21589 | 9.02 ~1.0 nM | 507.9 Da LogP 0.62 TPSA 181.3 | 2 viol. | ✓ Clean |
COCC(OC[C@H]1O[C@@H](n2ncc3c(NC4CCCC4)nc(Cl)nc3…
|
| CHEMBL4788790 ChEMBL | P21589 | 9.00 ~1.0 nM | 537.9 Da LogP -0.02 TPSA 201.5 | 3 viol. | ✓ Clean |
COC[C@@](CO)(OC[C@H]1O[C@@H](n2ncc3c(NC4CCCC4)n…
|
| CHEMBL5398515 ChEMBL | P21589 | 9.00 ~1.0 nM | 531.9 Da LogP 0.24 TPSA 203.1 | 2 viol. | ✓ Clean |
CC#C[C@@]1(O)[C@@H](COC(Cc2ccccc2)(C(=O)O)C(=O)…
|
| CHEMBL5409033 ChEMBL | P21589 | 9.00 ~1.0 nM | 622.0 Da LogP 2.44 TPSA 189.2 | 2 viol. | ✓ Clean |
C#C[C@@]1(O)[C@@H](COC(Cc2ccccc2)(C(=O)O)C(=O)O…
|
| CHEMBL5419527 ChEMBL | P21589 | 9.00 ~1.0 nM | 608.0 Da LogP 1.88 TPSA 189.2 | 2 viol. | ✓ Clean |
C#C[C@@]1(O)[C@@H](COC(Cc2ccccc2)(C(=O)O)C(=O)O…
|
| CHEMBL5435185 ChEMBL | P21589 | 9.00 ~1.0 nM | 545.9 Da LogP 0.70 TPSA 189.2 | 2 viol. | ✓ Clean |
C#C[C@@]1(O)[C@@H](COC(Cc2ccccc2)(C(=O)O)C(=O)O…
|
| CHEMBL5744820 ChEMBL | P21589 | 9.00 ~1.0 nM | 544.0 Da LogP 0.39 TPSA 163.3 | 2 viol. | ✓ Clean |
C#C[C@@]1(O)[C@@H](COC(Cc2ccccc2)C(=O)O)O[C@@H]…
|
| CHEMBL5749222 ChEMBL | P21589 | 9.00 ~1.0 nM | 564.0 Da LogP 2.43 TPSA 151.8 | 1 viol. | ✓ Clean |
C#C[C@@]1(O)[C@@H](COC(Cc2ccccc2)C(=O)O)O[C@@H]…
|
| CHEMBL5807648 ChEMBL | P21589 | 9.00 ~1.0 nM | 587.0 Da LogP 0.45 TPSA 206.4 | 2 viol. | Alert |
C#C[C@@]1(O)[C@@H](COC(Cc2ccc(N3CCCC3)cc2)(C(=O…
|
| CHEMBL5830846 ChEMBL | P21589 | 9.00 ~1.0 nM | 578.0 Da LogP 2.99 TPSA 151.8 | 1 viol. | ✓ Clean |
C#C[C@@]1(O)[C@@H](COC(Cc2ccccc2)C(=O)O)O[C@@H]…
|
| CHEMBL5841536 ChEMBL | P21589 | 9.00 ~1.0 nM | 513.9 Da LogP 1.39 TPSA 151.8 | 1 viol. | ✓ Clean |
C#C[C@@]1(O)[C@@H](COC(Cc2ccccc2)C(=O)O)O[C@@H]…
|
| CHEMBL5862626 ChEMBL | P21589 | 9.00 ~1.0 nM | 586.0 Da LogP 1.48 TPSA 189.2 | 2 viol. | ✓ Clean |
C#C[C@@]1(O)[C@@H](COC(Cc2ccccc2)(C(=O)O)C(=O)O…
|
| CHEMBL5901745 ChEMBL | P21589 | 9.00 ~1.0 nM | 558.0 Da LogP 0.63 TPSA 163.3 | 2 viol. | ✓ Clean |
C#C[C@@]1(O)[C@@H](COC(Cc2ccccc2)C(=O)O)O[C@@H]…
|
| CHEMBL5913187 ChEMBL | P21589 | 9.00 ~1.0 nM | 588.0 Da LogP -0.30 TPSA 200.6 | 2 viol. | ✓ Clean |
C#C[C@@]1(O)[C@@H](COC(Cc2ccccc2)(C(=O)O)C(=O)O…
|
| CHEMBL5954987 ChEMBL | P21589 | 9.00 ~1.0 nM | 558.0 Da LogP 0.63 TPSA 163.3 | 2 viol. | ✓ Clean |
C#C[C@@]1(O)[C@@H](COC(Cc2ccccc2)C(=O)O)O[C@@H]…
|
| CHEMBL5959508 ChEMBL | P21589 | 9.00 ~1.0 nM | 598.4 Da LogP 3.08 TPSA 151.8 | 1 viol. | ✓ Clean |
C#C[C@@]1(O)[C@@H](COC(Cc2ccccc2)C(=O)O)O[C@@H]…
|
| CHEMBL6040545 ChEMBL | P21589 | 9.00 ~1.0 nM | 578.0 Da LogP 2.47 TPSA 151.8 | 1 viol. | ✓ Clean |
C#C[C@@]1(O)[C@@H](COC(Cc2ccccc2)C(=O)O)O[C@@H]…
|
| CHEMBL6040621 ChEMBL | P21589 | 9.00 ~1.0 nM | 501.9 Da LogP 1.25 TPSA 151.8 | 1 viol. | ✓ Clean |
C#C[C@@]1(O)[C@@H](COC(Cc2ccccc2)C(=O)O)O[C@@H]…
|
| CHEMBL5084248 ChEMBL | P21589 | 8.97 ~1.1 nM | 791.7 Da LogP 2.89 TPSA 208.7 | 2 viol. | ✓ Clean |
CCN(CC)CC.CCN(CC)CC.Cn1c(=O)n([C@@H]2O[C@H](COP…
|
| CHEMBL4755101 ChEMBL | P21589 | 8.96 ~1.1 nM | 563.8 Da LogP 1.93 TPSA 180.4 | 1 viol. | ✓ Clean |
O=P(O)(O)CP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N4Cc5…
|
| CHEMBL5404795 ChEMBL | P21589 | 8.96 ~1.1 nM | 545.9 Da LogP 0.34 TPSA 180.4 | 2 viol. | ✓ Clean |
C#C[C@@]1(O)[C@@H](COC(Cc2ccccc2)(C(=O)O)C(=O)O…
|
| CHEMBL6025425 ChEMBL | P21589 | 8.96 ~1.1 nM | 501.9 Da LogP 0.88 TPSA 143.1 | 1 viol. | ✓ Clean |
C#C[C@@]1(O)[C@@H](COC(Cc2ccccc2)C(=O)O)O[C@@H]…
|
| CHEMBL5081442 ChEMBL | P21589 | 8.94 ~1.1 nM | 741.7 Da LogP 2.01 TPSA 208.7 | 2 viol. | ✓ Clean |
CCN(CC)CC.CCN(CC)CC.Cn1c(=O)n([C@@H]2O[C@H](COP…
|
| CHEMBL5845965 ChEMBL | P21589 | 8.92 ~1.2 nM | 513.9 Da LogP 1.02 TPSA 143.1 | 1 viol. | ✓ Clean |
C#C[C@@]1(O)[C@@H](COC(Cc2ccccc2)C(=O)O)O[C@@H]…
|
| CHEMBL5081604 ChEMBL | P21589 | 8.90 ~1.3 nM | 791.7 Da LogP 2.89 TPSA 208.7 | 2 viol. | ✓ Clean |
CCN(CC)CC.CCN(CC)CC.Cn1c(=O)n([C@@H]2O[C@H](COP…
|
| CHEMBL4759136 ChEMBL | P21589 | 8.89 ~1.3 nM | 586.2 Da LogP 2.68 TPSA 189.2 | 1 viol. | ✓ Clean |
O=P(O)(O)CP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(NCc4c…
|
| CHEMBL4782655 ChEMBL | P21589 | 8.89 ~1.3 nM | 590.9 Da LogP 0.95 TPSA 213.5 | 2 viol. | ✓ Clean |
CN(c1nc(Cl)nc2c1nnn2[C@@H]1O[C@H](COP(=O)(O)CP(…
|
| CHEMBL4784951 ChEMBL | P21589 | 8.89 ~1.3 nM | 507.9 Da LogP 0.36 TPSA 192.3 | 3 viol. | ✓ Clean |
CC(CO)(OC[C@H]1O[C@@H](n2ncc3c(NC4CCCC4)nc(Cl)n…
|
| CHEMBL4793370 ChEMBL | P21589 | 8.89 ~1.3 nM | 552.8 Da LogP 1.99 TPSA 186.3 | 1 viol. | ✓ Clean |
O=P(O)(O)CP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(OCc4c…
|
| CHEMBL4796737 ChEMBL | P21589 | 8.89 ~1.3 nM | 529.4 Da LogP 0.70 TPSA 209.4 | 3 viol. | ✓ Clean |
Cc1nc(NCc2ccccc2)c2ncn([C@@H]3O[C@H](COP(=O)(O)…
|
| CHEMBL4753731 ChEMBL | P21589 | 8.85 ~1.4 nM | 565.4 Da LogP 1.56 TPSA 209.4 | 3 viol. | ✓ Clean |
O=P(O)(O)CP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(NC4CC…
|
| CHEMBL4763785 ChEMBL | P21589 | 8.82 ~1.5 nM | 607.5 Da LogP 2.96 TPSA 189.2 | 1 viol. | ✓ Clean |
O=P(O)(O)CP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(NCc4c…
|
| CHEMBL5915147 ChEMBL | P21589 | 8.82 ~1.5 nM | 573.1 Da LogP 1.57 TPSA 155.1 | 2 viol. | ✓ Clean |
C#C[C@@]1(O)[C@@H](COC(Cc2ccccc2)C(=O)O)O[C@@H]…
|
| CHEMBL4748342 ChEMBL | P21589 | 8.80 ~1.6 nM | 565.8 Da LogP 2.59 TPSA 189.1 | 1 viol. | ✓ Clean |
C[C@@H](Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](COP(=O)…
|
| CHEMBL5079813 ChEMBL | P21589 | 8.80 ~1.6 nM | 758.2 Da LogP 2.53 TPSA 208.7 | 2 viol. | ✓ Clean |
CCN(CC)CC.CCN(CC)CC.Cn1c(=O)n([C@@H]2O[C@H](COP…
|
| CHEMBL5094601 ChEMBL | P21589 | 8.79 ~1.6 nM | 758.2 Da LogP 2.53 TPSA 208.7 | 2 viol. | ✓ Clean |
CCN(CC)CC.CCN(CC)CC.Cn1c(=O)n([C@@H]2O[C@H](COP…
|
| CHEMBL4776829 ChEMBL | P21589 | 8.77 ~1.7 nM | 499.7 Da LogP 0.01 TPSA 209.4 | 2 viol. | ✓ Clean |
O=P(O)(O)CP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(NC4CC…
|
| CHEMBL5423764 ChEMBL | P21589 | 8.77 ~1.7 nM | 560.0 Da LogP 1.09 TPSA 189.2 | 2 viol. | ✓ Clean |
C#C[C@@]1(O)[C@@H](COC(Cc2ccccc2)(C(=O)O)C(=O)O…
|
| CHEMBL6029916 ChEMBL | P21589 | 8.77 ~1.7 nM | 516.0 Da LogP 1.64 TPSA 151.8 | 1 viol. | ✓ Clean |
C#C[C@@]1(O)[C@@H](COC(Cc2ccccc2)C(=O)O)O[C@@H]…
|
| CHEMBL5076275 ChEMBL | P21589 | 8.75 ~1.8 nM | 766.8 Da LogP 0.97 TPSA 251.8 | 3 viol. | ✓ Clean |
CCN(CC)CC.CCN(CC)CC.Cn1c(=O)n([C@@H]2O[C@H](COP…
|
| CHEMBL5089752 ChEMBL | P21589 | 8.75 ~1.8 nM | 837.9 Da LogP 1.34 TPSA 263.9 | 3 viol. | ✓ Clean |
CCN(CC)CC.CCN(CC)CC.Cn1c(=O)n([C@@H]2O[C@H](COP…
|
| CHEMBL5404674 ChEMBL | P21589 | 8.70 ~2.0 nM | 561.9 Da LogP -0.33 TPSA 209.4 | 3 viol. | ✓ Clean |
C#C[C@@]1(O)[C@@H](COC(Cc2ccccc2)(C(=O)O)C(=O)O…
|
| CHEMBL6028872 ChEMBL | P21589 | 8.70 ~2.0 nM | 544.0 Da LogP 0.39 TPSA 163.3 | 2 viol. | ✓ Clean |
C#C[C@@]1(O)[C@@H](COC(Cc2ccccc2)C(=O)O)O[C@@H]…
|
| CHEMBL6054267 ChEMBL | P21589 | 8.70 ~2.0 nM | 517.9 Da LogP 0.22 TPSA 172.1 | 2 viol. | ✓ Clean |
C#C[C@@]1(O)[C@@H](COC(Cc2ccccc2)C(=O)O)O[C@@H]…
|
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 |
|---|---|---|---|---|---|
| ZINC13424717 ZINC | 1.000 | 446.4 Da LogP 0.14 TPSA 187.1 | 1 viol. | Alert |
O=C(O)[C@H]1O[C@@H](Oc2cc3oc(-c4ccccc4)cc(=O)c3…
|
| ZINC1531663 ZINC | 1.000 | 446.4 Da LogP 0.14 TPSA 187.1 | 1 viol. | Alert |
O=C(O)[C@@H]1O[C@H](Oc2cc3oc(-c4ccccc4)cc(=O)c3…
|
| ZINC1857524400 ZINC | 1.000 | 446.4 Da LogP 0.14 TPSA 187.1 | 1 viol. | Alert |
O=C(O)[C@H]1O[C@@H](Oc2cc3oc(-c4ccccc4)cc(=O)c3…
|
| ZINC1857791659 ZINC | 1.000 | 463.8 Da LogP 0.61 TPSA 172.1 | ✓ Ro5 | ✓ Clean |
O=P(O)(O)COC[C@H]1O[C@@H](n2ncc3c(NC4CCCC4)nc(C…
|
| ZINC199027146 ZINC | 1.000 | 446.4 Da LogP 0.14 TPSA 187.1 | 1 viol. | Alert |
O=C(O)[C@@H]1O[C@@H](Oc2cc3oc(-c4ccccc4)cc(=O)c…
|
| ZINC2047403 ZINC | 1.000 | 267.2 Da LogP -1.98 TPSA 139.5 | ✓ Ro5 | ✓ Clean |
Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O
|
| ZINC2047673 ZINC | 1.000 | 267.2 Da LogP -1.98 TPSA 139.5 | ✓ Ro5 | ✓ Clean |
Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO)[C@H](O)[C@@H]1O
|
| ZINC2049252024 ZINC | 1.000 | 446.4 Da LogP 0.14 TPSA 187.1 | 1 viol. | Alert |
O=C(O)[C@@H]1O[C@@H](Oc2cc3oc(-c4ccccc4)cc(=O)c…
|
| ZINC2169830 ZINC | 1.000 | 267.2 Da LogP -1.98 TPSA 139.5 | ✓ Ro5 | ✓ Clean |
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
|
| ZINC2382332401 ZINC | 1.000 | 463.8 Da LogP 0.61 TPSA 172.1 | ✓ Ro5 | ✓ Clean |
O=P(O)(O)COC[C@H]1O[C@@H](n2ncc3c(NC4CCCC4)nc(C…
|
| ZINC2382332402 ZINC | 1.000 | 463.8 Da LogP 0.61 TPSA 172.1 | ✓ Ro5 | ✓ Clean |
O=P(O)(O)COC[C@H]1O[C@@H](n2ncc3c(NC4CCCC4)nc(C…
|
| ZINC29548527 ZINC | 1.000 | 446.4 Da LogP 0.14 TPSA 187.1 | 1 viol. | Alert |
O=C(O)[C@@H]1O[C@@H](Oc2cc3oc(-c4ccccc4)cc(=O)c…
|
| ZINC29548531 ZINC | 1.000 | 446.4 Da LogP 0.14 TPSA 187.1 | 1 viol. | Alert |
O=C(O)[C@@H]1O[C@@H](Oc2cc3oc(-c4ccccc4)cc(=O)c…
|
| ZINC3201876 ZINC | 1.000 | 267.2 Da LogP -1.98 TPSA 139.5 | ✓ Ro5 | ✓ Clean |
Nc1ncnc2c1ncn2[C@H]1O[C@H](CO)[C@@H](O)[C@@H]1O
|
| ZINC3201878 ZINC | 1.000 | 267.2 Da LogP -1.98 TPSA 139.5 | ✓ Ro5 | ✓ Clean |
Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H]…
|
| ZINC34114798 ZINC | 1.000 | 446.4 Da LogP 0.14 TPSA 187.1 | 1 viol. | Alert |
O=C(O)[C@H]1O[C@H](Oc2cc3oc(-c4ccccc4)cc(=O)c3c…
|
| ZINC3830178 ZINC | 1.000 | 267.2 Da LogP -1.98 TPSA 139.5 | ✓ Ro5 | ✓ Clean |
Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1O
|
| ZINC3830179 ZINC | 1.000 | 267.2 Da LogP -1.98 TPSA 139.5 | ✓ Ro5 | ✓ Clean |
Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO)[C@@H](O)[C@H]1O
|
| ZINC3943903 ZINC | 1.000 | 446.4 Da LogP 0.14 TPSA 187.1 | 1 viol. | Alert |
O=C(O)[C@H]1O[C@@H](Oc2cc3oc(-c4ccccc4)cc(=O)c3…
|
| ZINC3978047 ZINC | 1.000 | 267.2 Da LogP -1.98 TPSA 139.5 | ✓ Ro5 | ✓ Clean |
Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO)[C@H](O)[C@H]1O
|
| ZINC3978048 ZINC | 1.000 | 267.2 Da LogP -1.98 TPSA 139.5 | ✓ Ro5 | ✓ Clean |
Nc1ncnc2c1ncn2[C@H]1O[C@H](CO)[C@H](O)[C@H]1O
|
| ZINC3978049 ZINC | 1.000 | 267.2 Da LogP -1.98 TPSA 139.5 | ✓ Ro5 | ✓ Clean |
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@H](O)[C@H]1O
|
| ZINC4048240 ZINC | 1.000 | 267.2 Da LogP -1.98 TPSA 139.5 | ✓ Ro5 | ✓ Clean |
Nc1ncnc2c1ncn2[C@H]1O[C@H](CO)[C@@H](O)[C@H]1O
|
| ZINC43465415 ZINC | 1.000 | 446.4 Da LogP 0.14 TPSA 187.1 | 1 viol. | Alert |
O=C(O)[C@H]1O[C@H](Oc2cc3oc(-c4ccccc4)cc(=O)c3c…
|
| ZINC4349038 ZINC | 1.000 | 446.4 Da LogP 0.14 TPSA 187.1 | 1 viol. | Alert |
O=C(O)[C@@H]1O[C@@H](Oc2cc3oc(-c4ccccc4)cc(=O)c…
|
| ZINC4349042 ZINC | 1.000 | 446.4 Da LogP 0.14 TPSA 187.1 | 1 viol. | Alert |
O=C(O)[C@H]1O[C@@H](Oc2cc3oc(-c4ccccc4)cc(=O)c3…
|
| ZINC521840097 ZINC | 1.000 | 446.4 Da LogP 0.14 TPSA 187.1 | 1 viol. | Alert |
O=C(O)[C@@H]1O[C@@H](Oc2cc3oc(-c4ccccc4)cc(=O)c…
|
| ZINC8580514 ZINC | 1.000 | 267.2 Da LogP -1.98 TPSA 139.5 | ✓ Ro5 | ✓ Clean |
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@H](O)[C@@H]1O
|
| ZINC895113 ZINC | 1.000 | 267.2 Da LogP -1.98 TPSA 139.5 | ✓ Ro5 | ✓ Clean |
Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO)[C@H](O)[C@@H]1O
|
| ZINC896706 ZINC | 1.000 | 267.2 Da LogP -1.98 TPSA 139.5 | ✓ Ro5 | ✓ Clean |
Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO)[C@H](O)[C@H]1O
|
| ZINC970363 ZINC | 1.000 | 267.2 Da LogP -1.98 TPSA 139.5 | ✓ Ro5 | ✓ Clean |
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O
|
| ZINC4188096 ZINC | 0.974 | 297.3 Da LogP -2.62 TPSA 159.8 | ✓ Ro5 | ✓ Clean |
Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](…
|
| ZINC4188103 ZINC | 0.974 | 297.3 Da LogP -2.62 TPSA 159.8 | ✓ Ro5 | ✓ Clean |
Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H]…
|
| ZINC4188112 ZINC | 0.974 | 297.3 Da LogP -2.62 TPSA 159.8 | ✓ Ro5 | ✓ Clean |
Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](…
|
| ZINC4188116 ZINC | 0.974 | 297.3 Da LogP -2.62 TPSA 159.8 | ✓ Ro5 | ✓ Clean |
Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H]…
|
| ZINC143431394 ZINC | 0.868 | 462.4 Da LogP -0.15 TPSA 207.3 | 2 viol. | Alert |
O=C(O)[C@@H]1O[C@H](Oc2cc3oc(-c4ccc(O)cc4)cc(=O…
|
| ZINC1903846771 ZINC | 0.868 | 462.4 Da LogP -0.15 TPSA 207.3 | 2 viol. | Alert |
O=C(O)[C@H]1O[C@@H](Oc2cc3oc(-c4ccc(O)cc4)cc(=O…
|
| ZINC21992916 ZINC | 0.868 | 462.4 Da LogP -0.15 TPSA 207.3 | 2 viol. | Alert |
O=C(O)[C@H]1O[C@@H](Oc2cc3oc(-c4ccc(O)cc4)cc(=O…
|
| ZINC238735745 ZINC | 0.868 | 462.4 Da LogP -0.15 TPSA 207.3 | 2 viol. | Alert |
O=C(O)[C@@H]1O[C@@H](Oc2cc3oc(-c4ccc(O)cc4)cc(=…
|
| ZINC33949416 ZINC | 0.868 | 462.4 Da LogP -0.15 TPSA 207.3 | 2 viol. | Alert |
O=C(O)[C@@H]1O[C@H](Oc2cc3oc(-c4ccc(O)cc4)cc(=O…
|
| ZINC33949417 ZINC | 0.868 | 462.4 Da LogP -0.15 TPSA 207.3 | 2 viol. | Alert |
O=C(O)[C@@H]1O[C@@H](Oc2cc3oc(-c4ccc(O)cc4)cc(=…
|
| ZINC33949418 ZINC | 0.868 | 462.4 Da LogP -0.15 TPSA 207.3 | 2 viol. | Alert |
O=C(O)[C@@H]1O[C@H](Oc2cc3oc(-c4ccc(O)cc4)cc(=O…
|
| ZINC33949419 ZINC | 0.868 | 462.4 Da LogP -0.15 TPSA 207.3 | 2 viol. | Alert |
O=C(O)[C@@H]1O[C@@H](Oc2cc3oc(-c4ccc(O)cc4)cc(=…
|
| ZINC95909859 ZINC | 0.868 | 462.4 Da LogP -0.15 TPSA 207.3 | 2 viol. | Alert |
O=C(O)[C@H]1O[C@H](Oc2cc3oc(-c4ccc(O)cc4)cc(=O)…
|
| ZINC39294072 ZINC | 0.837 | 266.3 Da LogP -2.01 TPSA 145.3 | ✓ Ro5 | ✓ Clean |
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@H](O)[C@H]1N
|
| ZINC53204366 ZINC | 0.837 | 266.3 Da LogP -2.01 TPSA 145.3 | ✓ Ro5 | ✓ Clean |
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1N
|
| ZINC57675642 ZINC | 0.837 | 266.3 Da LogP -2.01 TPSA 145.3 | ✓ Ro5 | ✓ Clean |
Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1N
|
| ZINC57675644 ZINC | 0.837 | 266.3 Da LogP -2.01 TPSA 145.3 | ✓ Ro5 | ✓ Clean |
Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO)[C@@H](O)[C@H]1N
|
| ZINC57675649 ZINC | 0.837 | 266.3 Da LogP -2.01 TPSA 145.3 | ✓ Ro5 | ✓ Clean |
Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H]…
|
| ZINC71250611 ZINC | 0.837 | 266.3 Da LogP -2.01 TPSA 145.3 | ✓ Ro5 | ✓ Clean |
Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO)[C@H](O)[C@@H]1N
|
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
CHEMBL5431118
ChEMBL
CHEMBL4749428
ChEMBL
CHEMBL4776758
ChEMBL
CHEMBL4740465
ChEMBL
CHEMBL4746184
ChEMBL
CHEMBL4797225
ChEMBL
CHEMBL4790144
ChEMBL
CHEMBL4745002
ChEMBL
CHEMBL4784155
ChEMBL
CHEMBL5984330
ChEMBL
CHEMBL4777161
ChEMBL
CHEMBL5929751
ChEMBL
CHEMBL4753354
ChEMBL
CHEMBL5786397
ChEMBL
CHEMBL4758486
ChEMBL
CHEMBL4763896
ChEMBL
CHEMBL4743437
ChEMBL
CHEMBL4744502
ChEMBL
CHEMBL5867535
ChEMBL
CHEMBL4780231
ChEMBL
CHEMBL4788910
ChEMBL
CHEMBL5956909
ChEMBL
CHEMBL6017169
ChEMBL
CHEMBL5624492
ChEMBL
KYW
ChEMBL
CHEMBL4748647
ChEMBL
CHEMBL4791237
ChEMBL
CHEMBL5818615
ChEMBL
CHEMBL5081267
ChEMBL
CHEMBL5083600
ChEMBL
CHEMBL5403339
ChEMBL
CHEMBL5811144
ChEMBL
CHEMBL5074970
ChEMBL
CHEMBL4743237
ChEMBL
CHEMBL4757563
ChEMBL
CHEMBL4748576
ChEMBL
CHEMBL5415675
ChEMBL
CHEMBL5902623
ChEMBL
CHEMBL5904355
ChEMBL
CHEMBL6011116
ChEMBL
CHEMBL5078828
ChEMBL
CHEMBL4471306
ChEMBL
CHEMBL5080841
ChEMBL
CHEMBL4746820
ChEMBL
CHEMBL4750588
ChEMBL
CHEMBL5563097
ChEMBL
CHEMBL4761534
ChEMBL
CHEMBL5417110
ChEMBL
CHEMBL5874964
ChEMBL
CHEMBL5932150
ChEMBL
CHEMBL6032196
ChEMBL
CHEMBL5086866
ChEMBL
CHEMBL4741516
ChEMBL
CHEMBL5076916
ChEMBL
CHEMBL5915270
ChEMBL
CHEMBL5953037
ChEMBL
CHEMBL4751244
ChEMBL
CHEMBL4788790
ChEMBL
CHEMBL5398515
ChEMBL
CHEMBL5409033
ChEMBL
CHEMBL5419527
ChEMBL
CHEMBL5435185
ChEMBL
CHEMBL5744820
ChEMBL
CHEMBL5749222
ChEMBL
CHEMBL5807648
ChEMBL
CHEMBL5830846
ChEMBL
CHEMBL5841536
ChEMBL
CHEMBL5862626
ChEMBL
CHEMBL5901745
ChEMBL
CHEMBL5913187
ChEMBL
CHEMBL5954987
ChEMBL
CHEMBL5959508
ChEMBL
CHEMBL6040545
ChEMBL
CHEMBL6040621
ChEMBL
CHEMBL5084248
ChEMBL
CHEMBL4755101
ChEMBL
CHEMBL5404795
ChEMBL
CHEMBL6025425
ChEMBL
CHEMBL5081442
ChEMBL
CHEMBL5845965
ChEMBL
CHEMBL5081604
ChEMBL
CHEMBL4759136
ChEMBL
CHEMBL4782655
ChEMBL
CHEMBL4784951
ChEMBL
CHEMBL4793370
ChEMBL
CHEMBL4796737
ChEMBL
CHEMBL4753731
ChEMBL
CHEMBL4763785
ChEMBL
CHEMBL5915147
ChEMBL
CHEMBL4748342
ChEMBL
CHEMBL5079813
ChEMBL
CHEMBL5094601
ChEMBL
CHEMBL4776829
ChEMBL
CHEMBL5423764
ChEMBL
CHEMBL6029916
ChEMBL
CHEMBL5076275
ChEMBL
CHEMBL5089752
ChEMBL
CHEMBL5404674
ChEMBL
CHEMBL6028872
ChEMBL
CHEMBL6054267