Length
264
Pocket druggability (P2Rank · AlphaFold DB model)
0.956
Direct ligand evidence
0
183 total records
Functional annotation
1 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 0.96.
Structure available
AlphaFold DB model + ColabFold model
Ligand evidence via structure/bioactivity
33 structural and 100 bioactivity records.
Risks to review
Human similarity
Top human hit identity: 50.709%. This target also has a predicted binding pocket (P2Rank 0.96) — check the ligand evidence before deprioritizing on off-target risk alone.
Microbiome similarity
1091 of 4744 screened genomes (23.0%) 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.
Weak predicted binding pocket
FPocket selected-pocket score 0.31.
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 (%)
- 50.709 Lower values reduce human off-target concern.
- Human E-value
- 8.93e-96
- Gut microbiome similarity
- 23.0% of screened genomes Lower prevalence suggests narrower overlap with the screened gut microbiome.
Essentiality
- Essential (DEG)
- Y
- DEG identity (%)
- 93.939 Higher values support similarity to known essential genes.
- DEG E-value
- 0.0 Smaller values mean stronger essential-gene similarity.
Structure confidence
- ColabFold pLDDT
- 98.17 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)
0.956
Druggability (FPocket)
0.307
ColabFold model
Core conservation
Conserved core gene
Gut microbiome
1091 / 4744
genomes with a hit
Sequence
Primary amino-acid sequence viewer.
MKQYLDLMQKVLTEGTPKNDRTGTGTISIFGHQMRFNLQEGFPLVTTKRCHLRSIIHELLWFLQGDTNIAYLHENNVTIWDEWADENGDLGPVYGKQWRSWPAPDGRHIDQISTVMNQLKNDPDSRRIIVSAWNVGELDKMALAPCHAFFQFYVADGKLSCQLYQRSCDVFLGLPFNIASYALLVHMVAQQCDLQVGDFVWTGGDTHLYSNHLEQTNLQLSREPRPLPKLVIKRKPASIFDYRFEDFEIEGYDPHPGIKAPVAI
Functional annotations
Enzyme classification and Gene Ontology terms linked to this protein.
1 EC
6 GO
Subcellular localization
- Localization
- Cytoplasmic
Enzyme Commission (EC)
1Gene Ontology (GO)
6- GO:0016741 Catalysis of the transfer of a one-carbon group from one compound (donor) to another (acceptor).
- GO:0004799 Catalysis of the reaction: 5,10-methylenetetrahydrofolate + dUMP = 7,8-dihydrofolate + thymidylate.
- GO:0006231 The chemical reactions and pathways resulting in the formation of dTMP, deoxyribosylthymine monophosphate (2'-deoxyribosylthymine 5'-phosphate).
- GO:0005829 The part of the cytoplasm that does not contain organelles but which does contain other particulate matter, such as protein complexes.
- GO:0006235 The chemical reactions and pathways resulting in the formation of dTTP, deoxyribosylthymine triphosphate.
- GO:0032259 The process in which a methyl group is covalently attached to a molecule.
Sequence domains and features
Domain and signature matches imported from InterPro and related databases.
28 records
Show feature table
| Start | End | DB | Term | Name |
|---|---|---|---|---|
| 1 | 264 | Hamap | MF_00008 | Thymidylate synthase [thyA]. |
| 1 | 264 | InterPro | IPR000398 | Thymidylate synthase |
| 1 | 264 | FunFam | G3DSA:3.30.572.10:FF:000001 | Thymidylate synthase |
| 84 | 264 | NCBIfam | TIGR03284 | thymidylate synthase |
| 84 | 264 | InterPro | IPR000398 | Thymidylate synthase |
| 2 | 85 | NCBIfam | TIGR03284 | thymidylate synthase |
| 2 | 85 | InterPro | IPR000398 | Thymidylate synthase |
| 126 | 154 | ProSitePatterns | PS00091 | Thymidylate synthase active site. |
| 126 | 154 | InterPro | IPR020940 | Thymidylate synthase, active site |
| 2 | 264 | Pfam | PF00303 | Thymidylate synthase |
| 2 | 264 | InterPro | IPR023451 | Thymidylate synthase/dCMP hydroxymethylase domain |
| 3 | 215 | CDD | cd00351 | TS_Pyrimidine_HMase |
| 3 | 215 | InterPro | IPR023451 | Thymidylate synthase/dCMP hydroxymethylase domain |
| 115 | 134 | PRINTS | PR00108 | Thymidylate synthase family signature |
| 115 | 134 | InterPro | IPR000398 | Thymidylate synthase |
| 197 | 214 | PRINTS | PR00108 | Thymidylate synthase family signature |
| 197 | 214 | InterPro | IPR000398 | Thymidylate synthase |
| 159 | 185 | PRINTS | PR00108 | Thymidylate synthase family signature |
| 159 | 185 | InterPro | IPR000398 | Thymidylate synthase |
| 141 | 156 | PRINTS | PR00108 | Thymidylate synthase family signature |
| 141 | 156 | InterPro | IPR000398 | Thymidylate synthase |
| 42 | 63 | PRINTS | PR00108 | Thymidylate synthase family signature |
| 42 | 63 | InterPro | IPR000398 | Thymidylate synthase |
| 2 | 264 | PANTHER | PTHR11548 | THYMIDYLATE SYNTHASE 1 |
| 2 | 264 | InterPro | IPR045097 | Thymidylate synthase/dCMP hydroxymethylase |
| 1 | 264 | SUPERFAMILY | SSF55831 | Thymidylate synthase/dCMP hydroxymethylase |
| 1 | 264 | InterPro | IPR036926 | Thymidylate synthase/dCMP hydroxymethylase superfamily |
| 1 | 264 | Gene3D | G3DSA:3.30.572.10 | Thymidylate synthase/dCMP hydroxymethylase domain |
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
0.956
Likely same site as FPocket 13
1.4 Å
28 shared residues
88% of smaller site
Show in viewer
Surrounding area
Pocket 2
P2Rank #2
0.045
Surrounding area
Binding pockets · FPocket
Druggability (FPocket): high ≥ 0.7 · medium 0.4–0.69 · low < 0.4
Pocket 1
FPocket #13
0.307
Unusual size
Likely same site as P2Rank 1
1.4 Å
28 shared residues
88% of smaller site
Show in viewer
Surrounding area
Residue sets
UniProt: Active site:146-146
UniProt: Binding site:126-127
UniProt: Binding site:166-169
in other chain
UniProt: Binding site:169-169
UniProt: Binding site:177-177
in other chain
UniProt: Binding site:207-209
in other chain
UniProt: Binding site:21-21
in other chain
UniProt: Binding site:263-263
UniProt: Binding site:51-51
Binding pockets · P2Rank
Druggability (P2Rank): high ≥ 0.5 · medium 0.2–0.49 · low < 0.2
Pocket 1
P2Rank #1
0.965
Likely same site as FPocket 9
1.8 Å
19 shared residues
86% of smaller site
Show in viewer
Surrounding area
Pocket 2
P2Rank #2
0.093
Surrounding area
Pocket 3
P2Rank #3
0.033
Surrounding area
Binding pockets · FPocket
Druggability (FPocket): high ≥ 0.7 · medium 0.4–0.69 · low < 0.4
Pocket 1
FPocket #9
0.721
Unusual size
Likely same site as P2Rank 1
1.8 Å
19 shared residues
86% 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_A0A0H3GX29
|
AlphaFold DB | — | — | full sequence | — | Viewing |
|
ColabFold
KP13_02286
|
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.
183 records
Chemistry signal
Structural and bioactivity evidence are both available for this target.
Direct evidence
0
same-protein records
Transferred evidence
133
records from similar proteins
Structural ligands
33
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 |
|---|---|---|---|---|---|---|
| 14C RCSB PDB | P00469 | 272.7 Da LogP 2.84 TPSA 50.3 | ✓ Ro5 | ✓ Clean |
Cc1cccc2c1C(=O)N(C2=O)c3ccnc(c3)Cl
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| 1JY RCSB PDB | P0A884 | 647.6 Da LogP 0.94 TPSA 239.3 | 2 viol. | ✓ Clean |
C#CCN(c1ccc(cc1)C(=O)NC(CCC(=O)NC(CCC(=O)O)C(=O…
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| 2BR RCSB PDB | P0A884 | 173.0 Da LogP 2.15 TPSA 20.2 | ✓ Ro5 | ✓ Clean |
c1ccc(c(c1)O)Br
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| C2F RCSB PDB | P9WFR9 | 459.5 Da LogP -0.26 TPSA 202.8 | 1 viol. | ✓ Clean |
C[N@@]1[C@H](CNC2=C1C(=O)NC(=N2)N)CNc3ccc(cc3)C…
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| CF9 RCSB PDB | P0A886 | 335.3 Da LogP 3.50 TPSA 95.7 | ✓ Ro5 | ✓ Clean |
c1cc2c(ccc3c2c(c1)C(=O)O3)OC(=O)c4ccc(cc4)[N+](…
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| D16 RCSB PDB | P0A884 | 458.5 Da LogP 1.98 TPSA 152.7 | ✓ Ro5 | ✓ Clean |
CC1=NC(=O)c2cc(ccc2N1)CN(C)c3ccc(s3)C(=O)N[C@@H…
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| DDU RCSB PDB | P0A884 | 212.2 Da LogP -0.80 TPSA 84.3 | ✓ Ro5 | ✓ Clean |
C[C@@H]1[C@H](C[C@@H](O1)N2C=CC(=O)NC2=O)O
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| DHF RCSB PDB | P0A884 | 443.4 Da LogP 0.01 TPSA 211.9 | 1 viol. | ✓ Clean |
c1cc(ccc1C(=O)N[C@@H](CCC(=O)O)C(=O)O)NCC2=NC3=…
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| DTT RCSB PDB | P0A884 | 154.3 Da LogP -0.43 TPSA 40.5 | ✓ Ro5 | ✓ Clean |
C([C@@H]([C@H](CS)O)O)S
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| DTU RCSB PDB | P0A884 | 154.3 Da LogP -0.43 TPSA 40.5 | ✓ Ro5 | ✓ Clean |
C([C@H]([C@H](CS)O)O)S
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| DUR RCSB PDB | P0A884 | 228.2 Da LogP -1.82 TPSA 104.6 | ✓ Ro5 | ✓ Clean |
C1[C@@H]([C@H](O[C@H]1N2C=CC(=O)NC2=O)CO)O
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| F89 RCSB PDB | P0A884 | 500.5 Da LogP 3.27 TPSA 152.7 | 1 viol. | ✓ Clean |
CC1=Nc2ccc3ccc(cc3c2C(=O)N1)CNc4ccc5c(c4)CN(C5=…
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| FFO RCSB PDB | Q834R3 | 473.4 Da LogP -0.73 TPSA 219.8 | 1 viol. | ✓ Clean |
c1cc(ccc1C(=O)NC(CCC(=O)O)C(=O)O)NCC2CNC3=C(N2C…
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| FGT RCSB PDB | P07607 | 318.3 Da LogP 3.56 TPSA 66.8 | ✓ Ro5 | ✓ Clean |
c1ccc2c(c1)C(=O)OC2(c3ccc(cc3)O)c4ccc(cc4)O
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| GA9 RCSB PDB | P0A884 | 560.6 Da LogP 6.89 TPSA 66.8 | 2 viol. | ✓ Clean |
c1cc2c(ccc3c2c(c1)C(OC3=O)(c4ccc(c(c4)Br)O)c5cc…
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| LY3 RCSB PDB | P0A884 | 451.4 Da LogP -0.05 TPSA 208.4 | 1 viol. | ✓ Clean |
c1cc(ccc1CCc2c[nH]c3c2C(=O)NC(=N3)N)C(=O)N[C@@H…
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| LYA RCSB PDB | P9WFR9 | 427.4 Da LogP 0.67 TPSA 191.3 | 1 viol. | ✓ Clean |
c1cc(ccc1CCc2c[nH]c3c2C(=O)N=C(N3)N)C(=O)N[C@@H…
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| LYB RCSB PDB | P0A884 | 814.8 Da LogP -1.28 TPSA 390.5 | 3 viol. | ✓ Clean |
c1cc(ccc1CCc2c[nH]c3c2C(=O)NC(=N3)N)C(=O)N[C@@H…
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| LYD RCSB PDB | P0A884 | 397.4 Da LogP 1.46 TPSA 154.0 | ✓ Ro5 | ✓ Clean |
CC(C)[C@@H](C(=O)O)NC(=O)c1ccc(cc1)CCc2c[nH]c3c…
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| MEF RCSB PDB | P0A884 | 457.4 Da LogP -0.52 TPSA 194.0 | 1 viol. | ✓ Clean |
c1cc(ccc1C(=O)N[C@@H](CCC(=O)O)C(=O)O)[N@]2C[C@…
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| MTX RCSB PDB | P0A884 | 454.4 Da LogP 0.27 TPSA 210.5 | ✓ Ro5 | ✓ Clean |
CN(Cc1cnc2c(n1)c(nc(n2)N)N)c3ccc(cc3)C(=O)N[C@@…
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| NDN RCSB PDB | P0A884 | 353.2 Da LogP -1.80 TPSA 194.2 | ✓ Ro5 | ✓ Clean |
C1[C@@H]([C@H](O[C@H]1N2C=C(C(=O)NC2=O)[N+](=O)…
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| NDU RCSB PDB | P0A884 | 355.2 Da LogP -2.23 TPSA 188.8 | ✓ Ro5 | ✓ Clean |
C1[C@@H]([C@H](O[C@H]1N2CC(C(=O)NC2=O)[N+](=O)[…
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| NOH RCSB PDB | P07607 | 323.2 Da LogP -1.20 TPSA 163.4 | ✓ Ro5 | ✓ Clean |
C1[C@@H]([C@H](O[C@H]1N2C=CC(=NC2=O)NO)COP(=O)(…
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| PFG RCSB PDB | P0A884 | 864.8 Da LogP -0.76 TPSA 377.9 | 3 viol. | ✓ Clean |
C#CCN(Cc1ccc2c(c1)C(=O)N=C(N2)N)c3ccc(cc3)C(=O)…
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| SPM RCSB PDB | P9WFR9 | 202.3 Da LogP -0.36 TPSA 76.1 | ✓ Ro5 | ✓ Clean |
C(CCNCCCN)CNCCCN
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| SS7 RCSB PDB | Q834R3 | 367.4 Da LogP 3.29 TPSA 72.9 | ✓ Ro5 | ✓ Clean |
Cc1cc(cc(c1OC[C@H](C)N2C(=O)c3ccccc3C2=O)C)OC(=…
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| TGQ RCSB PDB | P07607 | 459.5 Da LogP -0.26 TPSA 202.8 | 1 viol. | ✓ Clean |
CN(C[C@H]1CNC2=C(N1)C(=O)N=C(N2)N)c3ccc(cc3)C(=…
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| THG RCSB PDB | P0A884 | 445.4 Da LogP -0.28 TPSA 211.6 | 1 viol. | ✓ Clean |
c1cc(ccc1C(=O)N[C@@H](CCC(=O)O)C(=O)O)NC[C@H]2C…
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| TMF RCSB PDB | P00469 | 455.4 Da LogP -0.23 TPSA 194.3 | ✓ Ro5 | ✓ Clean |
c1cc(ccc1C(=O)N[C@H](CCC(=O)O)C(=O)O)[N@@]2C[C@…
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| TP2 RCSB PDB | P0A884 | 328.5 Da LogP 1.19 TPSA 66.5 | ✓ Ro5 | ✓ Clean |
Cc1ccc(cc1)S(=O)(=O)[N@]2CCC[C@@H]2C(=O)NCCS
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| TPR RCSB PDB | P0A884 | 269.3 Da LogP 1.23 TPSA 74.7 | ✓ Ro5 | ✓ Clean |
Cc1ccc(cc1)S(=O)(=O)[N@]2CCC[C@@H]2C(=O)O
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| UMC RCSB PDB | P0A884 | 310.2 Da LogP -1.49 TPSA 145.6 | ✓ Ro5 | ✓ Clean |
C1CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=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 |
|---|---|---|---|---|---|---|
| CHEMBL349432 ChEMBL | P07607 | 9.92 ~0.1 nM | 765.7 Da LogP 3.15 TPSA 256.6 | 2 viol. | ✓ Clean |
C#CCN(Cc1cc2c(O)nc(C)nc2cc1C)c1ccc(C(=O)N[C@@H]…
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| CHEMBL320217 ChEMBL | P07607 | 9.77 ~0.2 nM | 655.7 Da LogP 1.97 TPSA 236.5 | 3 viol. | ✓ Clean |
C#CCN(c1ccc(C(=O)N[C@@H](CCC(=O)N[C@H](CCC(=O)O…
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| CHEMBL102143 ChEMBL | P07607 | 9.70 ~0.2 nM | 655.7 Da LogP 1.97 TPSA 236.5 | 3 viol. | ✓ Clean |
C#CCN(c1ccc(C(=O)N[C@@H](CCC(=O)NC(CCC(=O)O)c2n…
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| CHEMBL61300 ChEMBL | P07607 | 9.70 ~0.2 nM | 655.7 Da LogP 1.56 TPSA 236.2 | 2 viol. | ✓ Clean |
C#CCN(c1ccc(C(=O)N[C@@H](CCC(=O)N[C@H](CCC(=O)O…
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| CHEMBL30179 ChEMBL | P07607 | 9.68 ~0.2 nM | 675.7 Da LogP 2.47 TPSA 210.6 | 1 viol. | ✓ Clean |
C#CCN(Cc1cc2c(O)nc(C)nc2cc1C)c1ccc(C(=O)N[C@@H]…
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| CHEMBL299273 ChEMBL | P07607 | 9.59 ~0.3 nM | 713.7 Da LogP 1.01 TPSA 262.9 | 3 viol. | ✓ Clean |
C#CCN(c1ccc(C(=O)N[C@@H](CCC(=O)N[C@@H](CCc2nnn…
|
| CHEMBL1202139 ChEMBL | P07607 | 9.57 ~0.3 nM | 977.9 Da LogP 1.01 TPSA 389.4 | 3 viol. | ✓ Clean |
C#CCN(Cc1ccc2nc(C)nc(O)c2c1)c1ccc(C(=O)N[C@@H](…
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| CHEMBL360335 ChEMBL | C3SWJ7 | 9.52 ~0.3 nM | 619.7 Da LogP 4.38 TPSA 156.1 | 1 viol. | ✓ Clean |
CN(C)c1cccc2c(S(=O)(=O)Oc3ccc(C[C@H](NS(=O)(=O)…
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| CHEMBL362606 ChEMBL | C3SWJ7 | 9.52 ~0.3 nM | 649.7 Da LogP 4.71 TPSA 173.2 | 1 viol. | ✓ Clean |
CN(C)c1cccc2c(S(=O)(=O)Oc3ccc(C[C@H](NS(=O)(=O)…
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| CHEMBL323098 ChEMBL | P07607 | 9.48 ~0.3 nM | 631.6 Da LogP 2.17 TPSA 219.3 | 2 viol. | ✓ Clean |
C#CCN(c1ccc(C(=O)N[C@@H](CCC(=O)N[C@H](CCC(=O)O…
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| CHEMBL35926 ChEMBL | P07607 | 9.46 ~0.3 nM | 665.7 Da LogP 2.86 TPSA 210.6 | 1 viol. | ✓ Clean |
C#CCN(Cc1cc2c(O)nc(C)nc2cc1C)c1ccc(C(=O)N[C@@H]…
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| CHEMBL1202137 ChEMBL | P07607 | 9.40 ~0.4 nM | 848.7 Da LogP 1.66 TPSA 323.0 | 3 viol. | ✓ Clean |
C#CCN(Cc1ccc2nc(C)nc(O)c2c1)c1ccc(C(=O)N[C@@H](…
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| CHEMBL160498 ChEMBL | P07607 | 9.40 ~0.4 nM | 637.6 Da LogP 2.13 TPSA 219.3 | 2 viol. | ✓ Clean |
C#CCN(Cc1cc2c(O)nc(C)nc2cc1C)c1ccc(C(=O)N[C@@H]…
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| CHEMBL170933 ChEMBL | P07607 | 9.40 ~0.4 nM | 751.6 Da LogP 2.76 TPSA 256.6 | 2 viol. | ✓ Clean |
C#CCN(Cc1cc2c(O)nc(C)nc2cc1C)c1ccc(C(=O)N[C@@H]…
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| CHEMBL264807 ChEMBL | P07607 | 9.40 ~0.4 nM | 992.9 Da LogP -0.27 TPSA 418.6 | 3 viol. | ✓ Clean |
C#CCN(Cc1ccc2nc(C)nc(O)c2c1)c1ccc(C(=O)N[C@@H](…
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| CHEMBL917 ChEMBL | P07607 | 9.40 ~0.4 nM | 246.2 Da LogP -1.68 TPSA 104.6 | ✓ Ro5 | ✓ Clean |
O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1F
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| CHEMBL293148 ChEMBL | P07607 | 9.38 ~0.4 nM | 631.6 Da LogP 2.17 TPSA 219.3 | 2 viol. | ✓ Clean |
C#CCN(c1ccc(C(=O)N[C@@H](CCC(=O)N[C@H](CCC(=O)O…
|
| CHEMBL320450 ChEMBL | P07607 | 9.38 ~0.4 nM | 631.6 Da LogP 2.17 TPSA 219.3 | 2 viol. | ✓ Clean |
C#CCN(c1ccc(C(=O)N[C@@H](CCC(=O)NC(CCC(=O)O)C(=…
|
| CHEMBL337914 ChEMBL | P07607 | 9.28 ~0.5 nM | 594.6 Da LogP 2.02 TPSA 193.2 | 1 viol. | ✓ Clean |
C#CCN(Cc1cc2c(O)nc(C)nc2cc1C)c1ccc(C(=O)N[C@@H]…
|
| CHEMBL171226 ChEMBL | P07607 | 9.23 ~0.6 nM | 737.6 Da LogP 2.45 TPSA 256.6 | 2 viol. | ✓ Clean |
C#CCN(Cc1ccc2nc(C)nc(O)c2c1)c1ccc(C(=O)N[C@@H](…
|
| CHEMBL420155 ChEMBL | P07607 | 9.22 ~0.6 nM | 578.6 Da LogP 3.00 TPSA 170.1 | 1 viol. | ✓ Clean |
C#CCN(Cc1cc2c(O)nc(C)nc2cc1C)c1ccc(C(=O)N[C@@H]…
|
| CHEMBL338429 ChEMBL | P07607 | 9.21 ~0.6 nM | 625.6 Da LogP 1.99 TPSA 211.6 | 2 viol. | ✓ Clean |
C#CCN(Cc1cc2c(O)nc(C)nc2cc1C)c1ccc(C(=O)N[C@@H]…
|
| CHEMBL1202138 ChEMBL | P07607 | 9.20 ~0.6 nM | 963.8 Da LogP 0.71 TPSA 389.4 | 3 viol. | ✓ Clean |
C#CCN(Cc1ccc2ncnc(O)c2c1)c1ccc(C(=O)N[C@@H](CCC…
|
| CHEMBL103105 ChEMBL | P07607 | 9.15 ~0.7 nM | 603.7 Da LogP 2.33 TPSA 191.4 | 1 viol. | ✓ Clean |
C#CCN(c1ccc(C(=O)N[C@@H](CCCS(=O)(=O)c2nc[nH]n2…
|
| CHEMBL434602 ChEMBL | P07607 | 9.11 ~0.8 nM | 645.7 Da LogP 2.51 TPSA 210.6 | 1 viol. | ✓ Clean |
C#CCN(c1ccc(C(=O)N[C@@H](CCC(=O)N(C)[C@H](CCC(=…
|
| CHEMBL55437 ChEMBL | P07607 | 9.11 ~0.8 nM | 603.7 Da LogP 2.33 TPSA 191.4 | 1 viol. | ✓ Clean |
C#CCN(c1ccc(C(=O)N[C@@H](CCCS(=O)(=O)c2nc[nH]n2…
|
| CHEMBL157459 ChEMBL | P07607 | 9.09 ~0.8 nM | 661.7 Da LogP 1.41 TPSA 236.5 | 3 viol. | ✓ Clean |
C#CCN(Cc1cc2c(O)nc(C)nc2cc1C)c1ccc(C(=O)N[C@@H]…
|
| CHEMBL105346 ChEMBL | P07607 | 9.07 ~0.9 nM | 609.6 Da LogP 2.33 TPSA 200.5 | 1 viol. | ✓ Clean |
C#CCN(Cc1cc2c(O)nc(C)nc2cc1C)c1ccc(C(=O)N[C@@H]…
|
| CHEMBL1202140 ChEMBL | P07607 | 9.01 ~1.0 nM | 834.7 Da LogP 1.36 TPSA 323.0 | 3 viol. | ✓ Clean |
C#CCN(Cc1ccc2ncnc(O)c2c1)c1ccc(C(=O)N[C@@H](CCC…
|
| CHEMBL157025 ChEMBL | P07607 | 9.00 ~1.0 nM | 603.6 Da LogP 2.08 TPSA 199.2 | 1 viol. | ✓ Clean |
C#CCN(Cc1cc2c(O)nc(C)nc2cc1C)c1ccc(C(=O)N[C@@H]…
|
| CHEMBL436448 ChEMBL | P07607 | 9.00 ~1.0 nM | 884.2 Da LogP 3.36 TPSA 289.9 | 2 viol. | ✓ Clean |
C#CCN(Cc1ccc2nc(C)cc(Cl)c2c1)c1ccc(C(=O)N[C@@H]…
|
| CHEMBL355543 ChEMBL | P07607 | 8.96 ~1.1 nM | 605.6 Da LogP 1.68 TPSA 219.3 | 2 viol. | ✓ Clean |
C#CCN(Cc1ccc2nc(C)nc(O)c2c1)c1ccc(C(=O)N[C@@H](…
|
| CHEMBL37106 ChEMBL | P07607 | 8.96 ~1.1 nM | 651.6 Da LogP 2.47 TPSA 210.6 | 1 viol. | ✓ Clean |
C#CCN(Cc1cc2c(O)nc(C)nc2cc1C)c1ccc(C(=O)N[C@@H]…
|
| CHEMBL58548 ChEMBL | P07607 | 8.96 ~1.1 nM | 573.6 Da LogP 2.32 TPSA 182.0 | 1 viol. | ✓ Clean |
C#CCN(c1ccc(C(=O)N[C@@H](CCC(=O)N[C@H](C)C(=O)O…
|
| CHEMBL126325 ChEMBL | P07607 | 8.85 ~1.4 nM | 608.7 Da LogP 2.41 TPSA 193.2 | 1 viol. | ✓ Clean |
C#CCN(Cc1cc2c(O)nc(C)nc2cc1C)c1ccc(C(=O)NC(CCCC…
|
| CHEMBL126648 ChEMBL | P07607 | 8.85 ~1.4 nM | 532.5 Da LogP 2.06 TPSA 170.1 | 1 viol. | ✓ Clean |
C#CCN(Cc1cc2c(O)nc(C)nc2cc1C)c1ccc(C(=O)N[C@@H]…
|
| CHEMBL439975 ChEMBL | P07607 | 8.85 ~1.4 nM | 536.6 Da LogP 3.56 TPSA 152.9 | 1 viol. | ✓ Clean |
C#CCN(Cc1cc2c(O)nc(C)nc2cc1C)c1ccc(C(=O)N[C@@H]…
|
| CHEMBL425692 ChEMBL | C3SWJ7 | 8.82 ~1.5 nM | 753.9 Da LogP 6.55 TPSA 168.4 | 2 viol. | ✓ Clean |
CN(C)c1cccc2c(S(=O)(=O)Oc3ccc(C[C@H](NS(=O)(=O)…
|
| CHEMBL341334 ChEMBL | P07607 | 8.80 ~1.6 nM | 550.6 Da LogP 3.95 TPSA 152.9 | 1 viol. | ✓ Clean |
C#CCN(Cc1cc2c(O)nc(C)nc2cc1C)c1ccc(C(=O)NC(CCCC…
|
| CHEMBL127583 ChEMBL | P07607 | 8.79 ~1.6 nM | 593.6 Da LogP 3.31 TPSA 177.4 | 1 viol. | ✓ Clean |
C#CCN(Cc1cc2c(O)nc(C)nc2cc1C)c1ccc(C(=O)N[C@@H]…
|
| CHEMBL60700 ChEMBL | P07607 | 8.77 ~1.7 nM | 584.6 Da LogP 1.66 TPSA 196.5 | 2 viol. | ✓ Clean |
C#CCN(c1ccc(C(=O)N[C@@H](CCc2nnn(CC(=O)O)n2)C(=…
|
| CHEMBL126555 ChEMBL | P07607 | 8.74 ~1.8 nM | 566.6 Da LogP 1.24 TPSA 193.2 | 1 viol. | ✓ Clean |
C#CCN(Cc1cc2c(O)nc(C)nc2cc1C)c1ccc(C(=O)N[C@H](…
|
| CHEMBL3143163 ChEMBL | P07607 | 8.72 ~1.9 nM | 554.9 Da LogP 2.12 TPSA 179.4 | 2 viol. | ✓ Clean |
CN(CCCCCl)P(=O)(OCc1ccc([N+](=O)[O-])o1)OC[C@H]…
|
| CHEMBL340888 ChEMBL | P07607 | 8.72 ~1.9 nM | 599.6 Da LogP 2.16 TPSA 178.9 | 1 viol. | ✓ Clean |
C#CCN(Cc1cc2c(O)nc(C)nc2cc1C)c1ccc(C(=O)N[C@@H]…
|
| CHEMBL353066 ChEMBL | P07607 | 8.72 ~1.9 nM | 733.7 Da LogP 2.62 TPSA 256.6 | 2 viol. | ✓ Clean |
C#CCN(Cc1cc2c(O)nc(C)nc2cc1C)c1ccc(C(=O)N[C@@H]…
|
| CHEMBL354785 ChEMBL | P07607 | 8.72 ~1.9 nM | 737.6 Da LogP 2.45 TPSA 256.6 | 2 viol. | ✓ Clean |
C#CCN(Cc1ccc2nc(C)nc(O)c2c1)c1ccc(C(=O)N[C@@H](…
|
| CHEMBL168952 ChEMBL | P07607 | 8.70 ~2.0 nM | 727.6 Da LogP 2.76 TPSA 256.6 | 2 viol. | ✓ Clean |
Cc1nc(O)c2cc(CN(C)c3ccc(C(=O)N[C@@H](CCC(=O)N[C…
|
| CHEMBL170494 ChEMBL | P07607 | 8.70 ~2.0 nM | 619.6 Da LogP 2.07 TPSA 219.3 | 2 viol. | ✓ Clean |
C#CCN(Cc1ccc2nc(C)nc(O)c2c1)c1ccc(C(=O)N[C@@H](…
|
| CHEMBL288666 ChEMBL | P07607 | 8.70 ~2.0 nM | 605.6 Da LogP 1.68 TPSA 219.3 | 2 viol. | ✓ Clean |
C#CCN(Cc1ccc2nc(C)nc(O)c2c1)c1ccc(C(=O)N[C@@H](…
|
| CHEMBL301895 ChEMBL | P07607 | 8.70 ~2.0 nM | 619.6 Da LogP 1.99 TPSA 219.3 | 2 viol. | ✓ Clean |
C#CCN(Cc1cc2c(O)nc(C)nc2cc1C)c1ccc(C(=O)N[C@@H]…
|
| CHEMBL320794 ChEMBL | P07607 | 8.70 ~2.0 nM | 605.6 Da LogP 1.68 TPSA 219.3 | 2 viol. | ✓ Clean |
C#CCN(Cc1ccc2nc(C)nc(O)c2c1)c1ccc(C(=O)N[C@H](C…
|
| CHEMBL326128 ChEMBL | P07607 | 8.70 ~2.0 nM | 619.6 Da LogP 2.07 TPSA 219.3 | 2 viol. | ✓ Clean |
C#CCN(Cc1ccc2nc(C)nc(O)c2c1)c1ccc(C(=O)N[C@H](C…
|
| CHEMBL338598 ChEMBL | P07607 | 8.70 ~2.0 nM | 550.6 Da LogP 2.22 TPSA 170.1 | 1 viol. | ✓ Clean |
C#CCN(Cc1cc2c(O)nc(C)nc2cc1C)c1ccc(C(=O)N[C@H](…
|
| CHEMBL340814 ChEMBL | P07607 | 8.70 ~2.0 nM | 580.6 Da LogP 1.63 TPSA 193.2 | 1 viol. | ✓ Clean |
C#CCN(Cc1cc2c(O)nc(C)nc2cc1C)c1ccc(C(=O)N[C@@H]…
|
| CHEMBL412127 ChEMBL | P07607 | 8.70 ~2.0 nM | 612.6 Da LogP 2.44 TPSA 196.5 | 2 viol. | ✓ Clean |
C#CCN(c1ccc(C(=O)N[C@@H](CCc2nnnn2CCCC(=O)O)C(=…
|
| CHEMBL320651 ChEMBL | P07607 | 8.68 ~2.1 nM | 655.7 Da LogP 1.97 TPSA 236.5 | 3 viol. | ✓ Clean |
C#CCN(c1ccc(C(=O)N[C@@H](CCC(=O)N[C@H](CCC(=O)O…
|
| CHEMBL127598 ChEMBL | P07607 | 8.66 ~2.2 nM | 599.6 Da LogP 2.16 TPSA 178.9 | 1 viol. | ✓ Clean |
C#CCN(Cc1cc2c(O)nc(C)nc2cc1C)c1ccc(C(=O)N[C@@H]…
|
| CHEMBL299062 ChEMBL | P07607 | 8.66 ~2.2 nM | 655.7 Da LogP 1.16 TPSA 225.6 | 2 viol. | ✓ Clean |
C#CCN(c1ccc(C(=O)N[C@@H](CCc2nnnn2CC(=O)N[C@H](…
|
| CHEMBL59261 ChEMBL | P07607 | 8.66 ~2.2 nM | 597.6 Da LogP 1.71 TPSA 198.9 | 1 viol. | ✓ Clean |
C#CCN(c1ccc(C(=O)N[C@@H](CCC(=O)N[C@H](C)c2nnn[…
|
| CHEMBL125856 ChEMBL | P07607 | 8.62 ~2.4 nM | 546.6 Da LogP 2.45 TPSA 170.1 | 1 viol. | ✓ Clean |
C#CCN(Cc1cc2c(O)nc(C)nc2cc1C)c1ccc(C(=O)NC(CCCc…
|
| CHEMBL127954 ChEMBL | P07607 | 8.62 ~2.4 nM | 613.7 Da LogP 2.55 TPSA 178.9 | 1 viol. | ✓ Clean |
C#CCN(Cc1cc2c(O)nc(C)nc2cc1C)c1ccc(C(=O)N[C@@H]…
|
| CHEMBL292920 ChEMBL | P07607 | 8.62 ~2.4 nM | 584.6 Da LogP 1.66 TPSA 196.5 | 2 viol. | ✓ Clean |
C#CCN(c1ccc(C(=O)N[C@@H](CCc2nnnn2CC(=O)O)C(=O)…
|
| CHEMBL57269 ChEMBL | P07607 | 8.62 ~2.4 nM | 712.8 Da LogP 2.74 TPSA 208.0 | 1 viol. | ✓ Clean |
C#CCN(c1ccc(C(=O)N[C@@H](CCC(=O)N[C@H](C)C(=O)N…
|
| CHEMBL291084 ChEMBL | P07607 | 8.59 ~2.6 nM | 633.7 Da LogP 2.33 TPSA 210.6 | 1 viol. | ✓ Clean |
C#CCN(Cc1cc2c(O)nc(C)nc2cc1C)c1ccc(C(=O)N[C@@H]…
|
| CHEMBL57549 ChEMBL | P07607 | 8.59 ~2.6 nM | 625.7 Da LogP 2.49 TPSA 198.9 | 1 viol. | ✓ Clean |
C#CCN(c1ccc(C(=O)N[C@@H](CCC(=O)N[C@H](CCC)c2nn…
|
| CHEMBL289749 ChEMBL | P07607 | 8.52 ~3.0 nM | 627.6 Da LogP 2.47 TPSA 210.6 | 1 viol. | ✓ Clean |
Cc1nc(O)c2cc(CN(C)c3ccc(C(=O)N[C@@H](CCC(=O)O)C…
|
| CHEMBL127142 ChEMBL | P07607 | 8.49 ~3.2 nM | 522.5 Da LogP 3.17 TPSA 152.9 | 1 viol. | ✓ Clean |
C#CCN(Cc1cc2c(O)nc(C)nc2cc1C)c1ccc(C(=O)N[C@@H]…
|
| CHEMBL340842 ChEMBL | P07607 | 8.49 ~3.2 nM | 627.7 Da LogP 2.94 TPSA 178.9 | 1 viol. | ✓ Clean |
C#CCN(Cc1cc2c(O)nc(C)nc2cc1C)c1ccc(C(=O)NC(CCCC…
|
| CHEMBL338644 ChEMBL | P07607 | 8.47 ~3.4 nM | 592.7 Da LogP 3.39 TPSA 170.1 | 1 viol. | ✓ Clean |
C#CCN(Cc1cc2c(O)nc(C)nc2cc1C)c1ccc(C(=O)NC(CCCC…
|
| CHEMBL317717 ChEMBL | P07607 | 8.46 ~3.5 nM | 631.6 Da LogP 2.17 TPSA 219.3 | 2 viol. | ✓ Clean |
C#CCN(c1ccc(C(=O)N[C@@H](CCC(=O)N[C@H](CCC(=O)O…
|
| CHEMBL405513 ChEMBL | P07607 | 8.43 ~3.7 nM | 1104.1 Da LogP -0.86 TPSA 485.0 | 3 viol. | ✓ Clean |
Cc1nc(O)c2cc(CN(C)c3ccc(C(=O)N[C@@H](CCC(=O)N[C…
|
| CHEMBL268593 ChEMBL | P07607 | 8.42 ~3.8 nM | 975.0 Da LogP -0.21 TPSA 418.6 | 3 viol. | ✓ Clean |
Cc1nc(O)c2cc(CN(C)c3ccc(C(=O)N[C@@H](CCC(=O)N[C…
|
| CHEMBL160502 ChEMBL | P07607 | 8.40 ~4.0 nM | 629.6 Da LogP 0.55 TPSA 236.2 | 2 viol. | ✓ Clean |
C#CCN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc(C(=O)N[C@…
|
| CHEMBL264609 ChEMBL | P07607 | 8.40 ~4.0 nM | 637.6 Da LogP 2.16 TPSA 210.6 | 1 viol. | ✓ Clean |
C#CCN(Cc1ccc2nc(C)nc(O)c2c1)c1ccc(C(=O)N[C@@H](…
|
| CHEMBL168970 ChEMBL | P07607 | 8.38 ~4.2 nM | 733.7 Da LogP 2.70 TPSA 256.6 | 2 viol. | ✓ Clean |
C#CCN(Cc1ccc2nc(C)nc(O)c2c1)c1ccc(C(=O)N[C@@H](…
|
| CHEMBL112185 ChEMBL | P07607 | 8.37 ~4.3 nM | 565.6 Da LogP 1.98 TPSA 182.0 | 1 viol. | ✓ Clean |
C#CCN(Cc1ccc2nc(C)nc(O)c2c1)c1ccc(C(=O)N[C@H](C…
|
| CHEMBL127541 ChEMBL | P07607 | 8.36 ~4.4 nM | 585.6 Da LogP 1.77 TPSA 178.9 | 1 viol. | ✓ Clean |
C#CCN(Cc1cc2c(O)nc(C)nc2cc1C)c1ccc(C(=O)N[C@@H]…
|
| CHEMBL6271 ChEMBL | P07607 | 8.36 ~4.4 nM | 557.5 Da LogP 4.20 TPSA 158.8 | 1 viol. | ✓ Clean |
C#CCN(Cc1cc2c(O)nc(C)nc2cc1C)c1ccc(C(=O)N[C@@H]…
|
| CHEMBL156447 ChEMBL | P07607 | 8.34 ~4.6 nM | 605.6 Da LogP 1.68 TPSA 219.3 | 2 viol. | ✓ Clean |
C#CCN(Cc1ccc2nc(C)nc(O)c2c1)c1ccc(C(=O)N[C@@H](…
|
| CHEMBL170789 ChEMBL | P07607 | 8.34 ~4.6 nM | 719.6 Da LogP 2.31 TPSA 256.6 | 2 viol. | ✓ Clean |
C#CCN(Cc1ccc2nc(C)nc(O)c2c1)c1ccc(C(=O)N[C@@H](…
|
| CHEMBL367732 ChEMBL | P07607 | 8.34 ~4.6 nM | 709.6 Da LogP 2.62 TPSA 256.6 | 2 viol. | ✓ Clean |
Cc1nc(O)c2cc(CN(C)c3ccc(C(=O)N[C@@H](CCC(=O)N[C…
|
| CHEMBL172160 ChEMBL | P07607 | 8.33 ~4.7 nM | 845.8 Da LogP 0.44 TPSA 352.1 | 3 viol. | ✓ Clean |
Cc1nc(O)c2cc(CN(C)c3ccc(C(=O)N[C@@H](CCC(=O)N[C…
|
| CHEMBL25889 ChEMBL | C3SWJ7 | 8.32 ~4.8 nM | 476.5 Da LogP 2.33 TPSA 152.9 | ✓ Ro5 | ✓ Clean |
C#CCN(Cc1ccc2nc(C)nc(O)c2c1)c1ccc(C(=O)NC(CCC(=…
|
| CHEMBL169411 ChEMBL | C3SWJ7 | 8.30 ~5.0 nM | 451.5 Da LogP 2.15 TPSA 161.6 | ✓ Ro5 | ✓ Clean |
Nc1nc2cc3c(cc2[nH]1)N(Cc1ccc(C(=O)NC(CCC(=O)O)C…
|
| CHEMBL123614 ChEMBL | P07607 | 8.28 ~5.2 nM | 639.6 Da LogP 2.66 TPSA 178.9 | 1 viol. | ✓ Clean |
C#CCN(Cc1cc2c(O)nc(C)nc2cc1C)c1ccc(C(=O)N[C@@H]…
|
| CHEMBL126914 ChEMBL | P07607 | 8.27 ~5.4 nM | 565.6 Da LogP 1.84 TPSA 180.3 | 1 viol. | ✓ Clean |
C#CCN(Cc1cc2c(O)nc(C)nc2cc1C)c1ccc(C(=O)NC(C[S+…
|
| CHEMBL127745 ChEMBL | P07607 | 8.27 ~5.4 nM | 599.6 Da LogP 2.16 TPSA 178.9 | 1 viol. | ✓ Clean |
C#CCN(Cc1cc2c(O)nc(C)nc2cc1C)c1ccc(C(=O)NC(CCCC…
|
| CHEMBL127333 ChEMBL | P07607 | 8.25 ~5.6 nM | 557.6 Da LogP 1.98 TPSA 175.8 | 1 viol. | ✓ Clean |
C#CCN(Cc1cc2c(O)nc(C)nc2cc1C)c1ccc(C(=O)N[C@@H]…
|
| CHEMBL341323 ChEMBL | P07607 | 8.24 ~5.8 nM | 564.6 Da LogP 2.61 TPSA 170.1 | 1 viol. | ✓ Clean |
C#CCN(Cc1cc2c(O)nc(C)nc2cc1C)c1ccc(C(=O)N[C@@H]…
|
| CHEMBL6715 ChEMBL | P07607 | 8.22 ~6.0 nM | 478.5 Da LogP 3.57 TPSA 115.6 | ✓ Ro5 | ✓ Clean |
C#CCN(Cc1cc2c(O)nc(C)nc2cc1C)c1ccc(C(=O)N[C@@H]…
|
| CHEMBL126541 ChEMBL | P07607 | 8.17 ~6.8 nM | 661.7 Da LogP 3.59 TPSA 178.9 | 1 viol. | ✓ Clean |
C#CCN(Cc1cc2c(O)nc(C)nc2cc1C)c1ccc(C(=O)NC(CCCC…
|
| CHEMBL6436 ChEMBL | P07607 | 8.15 ~7.1 nM | 492.6 Da LogP 3.96 TPSA 115.6 | ✓ Ro5 | ✓ Clean |
C#CCN(Cc1cc2c(O)nc(C)nc2cc1C)c1ccc(C(=O)N[C@@H]…
|
| CHEMBL341262 ChEMBL | P07607 | 8.14 ~7.2 nM | 661.7 Da LogP 3.45 TPSA 178.9 | 1 viol. | ✓ Clean |
C#CCN(Cc1cc2c(O)nc(C)nc2cc1C)c1ccc(C(=O)N[C@@H]…
|
| CHEMBL355321 ChEMBL | P07607 | 8.12 ~7.6 nM | 716.7 Da LogP 1.09 TPSA 285.7 | 3 viol. | ✓ Clean |
Cc1nc(O)c2cc(CN(C)c3ccc(C(=O)N[C@@H](CCC(=O)N[C…
|
| CHEMBL169921 ChEMBL | C3SWJ7 | 8.10 ~7.9 nM | 434.5 Da LogP 3.64 TPSA 112.3 | ✓ Ro5 | ✓ Clean |
Nc1nc2cc3c(cc2[nH]1)N(Cc1ccc(S(=O)(=O)c2ccc(O)c…
|
| CHEMBL36433 ChEMBL | P07607 | 8.09 ~8.1 nM | 609.6 Da LogP 2.33 TPSA 210.6 | 1 viol. | ✓ Clean |
Cc1nc(O)c2cc(CN(C)c3ccc(C(=O)N[C@@H](CCC(=O)O)C…
|
| CHEMBL36721 ChEMBL | P07607 | 8.07 ~8.5 nM | 619.6 Da LogP 1.93 TPSA 219.3 | 2 viol. | ✓ Clean |
C#CCN(Cc1ccc2nc(C)nc(O)c2c1)c1ccc(C(=O)N[C@@H](…
|
| CHEMBL263325 ChEMBL | P07607 | 8.06 ~8.7 nM | 713.6 Da LogP 2.45 TPSA 256.6 | 2 viol. | ✓ Clean |
Cc1nc(O)c2cc(CN(C)c3ccc(C(=O)N[C@@H](CCC(=O)N[C…
|
| CHEMBL104230 ChEMBL | P07607 | 8.05 ~8.9 nM | 495.5 Da LogP 1.33 TPSA 178.7 | ✓ Ro5 | ✓ Clean |
C#CCN(Cc1ccc2nc(N)[nH]c(=O)c2c1)c1ccc(C(=O)N[C@…
|
| CHEMBL126242 ChEMBL | P07607 | 8.05 ~8.9 nM | 661.7 Da LogP 3.51 TPSA 178.9 | 1 viol. | ✓ Clean |
C#CCN(Cc1cc2c(O)nc(C)nc2cc1C)c1ccc(C(=O)N[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 |
|---|---|---|---|---|---|
| ZINC105325 ZINC | 1.000 | 228.2 Da LogP -1.82 TPSA 104.6 | ✓ Ro5 | ✓ Clean |
O=c1ccn([C@@H]2C[C@@H](O)[C@H](CO)O2)c(=O)[nH]1
|
| ZINC1529323 ZINC | 1.000 | 454.4 Da LogP 0.27 TPSA 210.5 | ✓ Ro5 | ✓ Clean |
CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC…
|
| ZINC1532734 ZINC | 1.000 | 202.3 Da LogP -0.36 TPSA 76.1 | ✓ Ro5 | ✓ Clean |
NCCCNCCCCNCCCN
|
| ZINC155696 ZINC | 1.000 | 228.2 Da LogP -1.82 TPSA 104.6 | ✓ Ro5 | ✓ Clean |
O=c1ccn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]1
|
| ZINC2556389 ZINC | 1.000 | 228.2 Da LogP -1.82 TPSA 104.6 | ✓ Ro5 | ✓ Clean |
O=c1ccn([C@H]2C[C@@H](O)[C@H](CO)O2)c(=O)[nH]1
|
| ZINC3635934 ZINC | 1.000 | 228.2 Da LogP -1.82 TPSA 104.6 | ✓ Ro5 | ✓ Clean |
O=c1ccn([C@@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]1
|
| ZINC3832372 ZINC | 1.000 | 458.5 Da LogP 1.98 TPSA 152.7 | ✓ Ro5 | ✓ Clean |
Cc1nc(=O)c2cc(CN(C)c3ccc(C(=O)N[C@@H](CCC(=O)O)…
|
| ZINC3869842 ZINC | 1.000 | 228.2 Da LogP -1.82 TPSA 104.6 | ✓ Ro5 | ✓ Clean |
O=c1ccn([C@H]2C[C@H](O)[C@H](CO)O2)c(=O)[nH]1
|
| ZINC3870698 ZINC | 1.000 | 212.2 Da LogP -0.80 TPSA 84.3 | ✓ Ro5 | ✓ Clean |
C[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)C[C@@H]1O
|
| ZINC39047805 ZINC | 1.000 | 272.7 Da LogP 2.84 TPSA 50.3 | ✓ Ro5 | ✓ Clean |
Cc1cccc2c1C(=O)N(c1ccnc(Cl)c1)C2=O
|
| ZINC4124398 ZINC | 1.000 | 228.2 Da LogP -1.82 TPSA 104.6 | ✓ Ro5 | ✓ Clean |
O=c1ccn([C@H]2C[C@@H](O)[C@@H](CO)O2)c(=O)[nH]1
|
| ZINC4228235 ZINC | 1.000 | 445.4 Da LogP -0.28 TPSA 211.6 | 1 viol. | ✓ Clean |
Nc1nc2c(c(=O)[nH]1)N[C@H](CNc1ccc(C(=O)N[C@@H](…
|
| ZINC4228236 ZINC | 1.000 | 445.4 Da LogP -0.28 TPSA 211.6 | 1 viol. | ✓ Clean |
Nc1nc2c(c(=O)[nH]1)N[C@H](CNc1ccc(C(=O)N[C@H](C…
|
| ZINC4228237 ZINC | 1.000 | 445.4 Da LogP -0.28 TPSA 211.6 | 1 viol. | ✓ Clean |
Nc1nc2c(c(=O)[nH]1)N[C@@H](CNc1ccc(C(=O)N[C@@H]…
|
| ZINC4228238 ZINC | 1.000 | 445.4 Da LogP -0.28 TPSA 211.6 | 1 viol. | ✓ Clean |
Nc1nc2c(c(=O)[nH]1)N[C@@H](CNc1ccc(C(=O)N[C@H](…
|
| ZINC4228243 ZINC | 1.000 | 457.4 Da LogP -0.52 TPSA 194.0 | 1 viol. | ✓ Clean |
Nc1nc2c(c(=O)[nH]1)N1CN(c3ccc(C(=O)N[C@@H](CCC(…
|
| ZINC4228244 ZINC | 1.000 | 457.4 Da LogP -0.52 TPSA 194.0 | 1 viol. | ✓ Clean |
Nc1nc2c(c(=O)[nH]1)N1CN(c3ccc(C(=O)N[C@H](CCC(=…
|
| ZINC4654260 ZINC | 1.000 | 457.4 Da LogP -0.52 TPSA 194.0 | 1 viol. | ✓ Clean |
Nc1nc2c(c(=O)[nH]1)N1CN(c3ccc(C(=O)N[C@@H](CCC(…
|
| ZINC56350 ZINC | 1.000 | 228.2 Da LogP -1.82 TPSA 104.6 | ✓ Ro5 | ✓ Clean |
O=c1ccn([C@@H]2C[C@H](O)[C@H](CO)O2)c(=O)[nH]1
|
| ZINC63276 ZINC | 1.000 | 269.3 Da LogP 1.23 TPSA 74.7 | ✓ Ro5 | ✓ Clean |
Cc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)O)cc1
|
| ZINC63280 ZINC | 1.000 | 269.3 Da LogP 1.23 TPSA 74.7 | ✓ Ro5 | ✓ Clean |
Cc1ccc(S(=O)(=O)N2CCC[C@@H]2C(=O)O)cc1
|
| ZINC6920406 ZINC | 1.000 | 454.4 Da LogP 0.27 TPSA 210.5 | ✓ Ro5 | ✓ Clean |
CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@H](CCC(…
|
| ZINC8107 ZINC | 1.000 | 284.3 Da LogP 2.36 TPSA 84.7 | ✓ Ro5 | ✓ Clean |
Cc1ccc2nc(N)[nH]c(=O)c2c1Sc1ccncc1
|
| ZINC8613701 ZINC | 1.000 | 228.2 Da LogP -1.82 TPSA 104.6 | ✓ Ro5 | ✓ Clean |
O=c1ccn([C@@H]2C[C@@H](O)[C@@H](CO)O2)c(=O)[nH]1
|
| ZINC8655373 ZINC | 1.000 | 477.5 Da LogP 1.19 TPSA 178.7 | ✓ Ro5 | ✓ Clean |
C#CCN(Cc1ccc2[nH]c(N)nc(=O)c2c1)c1ccc(C(=O)N[C@…
|
| ZINC8655374 ZINC | 1.000 | 477.5 Da LogP 1.19 TPSA 178.7 | ✓ Ro5 | ✓ Clean |
C#CCN(Cc1ccc2[nH]c(N)nc(=O)c2c1)c1ccc(C(=O)N[C@…
|
| ZINC36293886 ZINC | 0.943 | 345.4 Da LogP 2.90 TPSA 74.7 | ✓ Ro5 | ✓ Clean |
Cc1ccc(-c2ccc(S(=O)(=O)N3CCC[C@@H]3C(=O)O)cc2)c…
|
| ZINC36293888 ZINC | 0.943 | 345.4 Da LogP 2.90 TPSA 74.7 | ✓ Ro5 | ✓ Clean |
Cc1ccc(-c2ccc(S(=O)(=O)N3CCC[C@H]3C(=O)O)cc2)cc1
|
| ZINC1540998 ZINC | 0.932 | 427.4 Da LogP 0.67 TPSA 191.3 | 1 viol. | ✓ Clean |
Nc1nc2[nH]cc(CCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O…
|
| ZINC1851132 ZINC | 0.932 | 427.4 Da LogP 0.67 TPSA 191.3 | 1 viol. | ✓ Clean |
Nc1nc2[nH]cc(CCc3ccc(C(=O)N[C@H](CCC(=O)O)C(=O)…
|
| ZINC2552623 ZINC | 0.914 | 283.3 Da LogP 1.62 TPSA 74.7 | ✓ Ro5 | ✓ Clean |
Cc1ccc(S(=O)(=O)N2CCCC[C@@H]2C(=O)O)cc1
|
| ZINC92640 ZINC | 0.914 | 283.3 Da LogP 1.62 TPSA 74.7 | ✓ Ro5 | ✓ Clean |
Cc1ccc(S(=O)(=O)N2CCCC[C@H]2C(=O)O)cc1
|
| ZINC200238277 ZINC | 0.887 | 468.5 Da LogP 0.36 TPSA 199.5 | 1 viol. | ✓ Clean |
COC(=O)[C@H](CCC(=O)O)NC(=O)c1ccc(N(C)Cc2cnc3nc…
|
| ZINC200238310 ZINC | 0.887 | 468.5 Da LogP 0.36 TPSA 199.5 | 1 viol. | ✓ Clean |
COC(=O)[C@@H](CCC(=O)O)NC(=O)c1ccc(N(C)Cc2cnc3n…
|
| ZINC1558333 ZINC | 0.885 | 453.5 Da LogP -0.33 TPSA 216.3 | ✓ Ro5 | ✓ Clean |
CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC…
|
| ZINC26477688 ZINC | 0.871 | 468.5 Da LogP 0.36 TPSA 199.5 | 1 viol. | ✓ Clean |
COC(=O)CC[C@H](NC(=O)c1ccc(N(C)Cc2cnc3nc(N)nc(N…
|
| ZINC28965093 ZINC | 0.869 | 454.4 Da LogP 0.27 TPSA 210.5 | ✓ Ro5 | ✓ Clean |
CN(Cc1cnc2c(N)nc(N)nc2n1)c1ccc(C(=O)N[C@@H](CCC…
|
| ZINC27564039 ZINC | 0.867 | 202.3 Da LogP -0.36 TPSA 76.1 | ✓ Ro5 | ✓ Clean |
NCCCCNCCCNCCCN
|
| ZINC13377742 ZINC | 0.857 | 230.4 Da LogP 0.42 TPSA 76.1 | ✓ Ro5 | ✓ Clean |
NCCCCNCCCCNCCCCN
|
| ZINC2598890 ZINC | 0.857 | 255.3 Da LogP 0.84 TPSA 74.7 | ✓ Ro5 | ✓ Clean |
Cc1ccc(S(=O)(=O)N2CC[C@@H]2C(=O)O)cc1
|
| ZINC31425167 ZINC | 0.857 | 486.9 Da LogP 0.99 TPSA 190.3 | ✓ Ro5 | ✓ Clean |
CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC…
|
| ZINC330317 ZINC | 0.857 | 255.3 Da LogP 0.84 TPSA 74.7 | ✓ Ro5 | ✓ Clean |
Cc1ccc(S(=O)(=O)N2CC[C@H]2C(=O)O)cc1
|
| ZINC8214609 ZINC | 0.855 | 455.4 Da LogP 0.39 TPSA 204.7 | ✓ Ro5 | ✓ Clean |
CN(Cc1cnc2nc(N)nc(O)c2n1)c1ccc(C(=O)N[C@@H](CCC…
|
| ZINC4918789 ZINC | 0.850 | 258.2 Da LogP -2.46 TPSA 124.8 | ✓ Ro5 | ✓ Clean |
O=c1ccn([C@@H]2C[C@H](O)[C@H](O)[C@H](CO)O2)c(=…
|
| ZINC4918794 ZINC | 0.850 | 258.2 Da LogP -2.46 TPSA 124.8 | ✓ Ro5 | ✓ Clean |
O=c1ccn([C@H]2C[C@H](O)[C@H](O)[C@H](CO)O2)c(=O…
|
| ZINC4918798 ZINC | 0.850 | 258.2 Da LogP -2.46 TPSA 124.8 | ✓ Ro5 | ✓ Clean |
O=c1ccn([C@@H]2C[C@@H](O)[C@H](O)[C@H](CO)O2)c(…
|
| ZINC4918802 ZINC | 0.850 | 258.2 Da LogP -2.46 TPSA 124.8 | ✓ Ro5 | ✓ Clean |
O=c1ccn([C@H]2C[C@@H](O)[C@H](O)[C@H](CO)O2)c(=…
|
| ZINC8618631 ZINC | 0.848 | 459.5 Da LogP 0.11 TPSA 211.6 | 1 viol. | ✓ Clean |
Nc1nc2c(c(=O)[nH]1)N[C@H](CCNc1ccc(C(=O)N[C@@H]…
|
| ZINC8627114 ZINC | 0.848 | 459.5 Da LogP 0.11 TPSA 211.6 | 1 viol. | ✓ Clean |
Nc1nc2c(c(=O)[nH]1)N[C@@H](CCNc1ccc(C(=O)N[C@@H…
|
| ZINC3832373 ZINC | 0.841 | 476.5 Da LogP 1.92 TPSA 152.7 | ✓ Ro5 | ✓ Clean |
C#CCN(Cc1ccc2[nH]c(C)nc(=O)c2c1)c1ccc(C(=O)N[C@…
|
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
CHEMBL349432
ChEMBL
CHEMBL320217
ChEMBL
CHEMBL102143
ChEMBL
CHEMBL61300
ChEMBL
CHEMBL30179
ChEMBL
CHEMBL299273
ChEMBL
CHEMBL1202139
ChEMBL
CHEMBL360335
ChEMBL
CHEMBL362606
ChEMBL
CHEMBL323098
ChEMBL
CHEMBL35926
ChEMBL
CHEMBL1202137
ChEMBL
CHEMBL160498
ChEMBL
CHEMBL170933
ChEMBL
CHEMBL264807
ChEMBL
CHEMBL917
ChEMBL
CHEMBL293148
ChEMBL
CHEMBL320450
ChEMBL
CHEMBL337914
ChEMBL
CHEMBL171226
ChEMBL
CHEMBL420155
ChEMBL
CHEMBL338429
ChEMBL
CHEMBL1202138
ChEMBL
CHEMBL103105
ChEMBL
CHEMBL434602
ChEMBL
CHEMBL55437
ChEMBL
CHEMBL157459
ChEMBL
CHEMBL105346
ChEMBL
CHEMBL1202140
ChEMBL
CHEMBL157025
ChEMBL
CHEMBL436448
ChEMBL
CHEMBL355543
ChEMBL
CHEMBL37106
ChEMBL
CHEMBL58548
ChEMBL
CHEMBL126325
ChEMBL
CHEMBL126648
ChEMBL
CHEMBL439975
ChEMBL
CHEMBL425692
ChEMBL
CHEMBL341334
ChEMBL
CHEMBL127583
ChEMBL
CHEMBL60700
ChEMBL
CHEMBL126555
ChEMBL
CHEMBL3143163
ChEMBL
CHEMBL340888
ChEMBL
CHEMBL353066
ChEMBL
CHEMBL354785
ChEMBL
CHEMBL168952
ChEMBL
CHEMBL170494
ChEMBL
CHEMBL288666
ChEMBL
CHEMBL301895
ChEMBL
CHEMBL320794
ChEMBL
CHEMBL326128
ChEMBL
CHEMBL338598
ChEMBL
CHEMBL340814
ChEMBL
CHEMBL412127
ChEMBL
CHEMBL320651
ChEMBL
CHEMBL127598
ChEMBL
CHEMBL299062
ChEMBL
CHEMBL59261
ChEMBL
CHEMBL125856
ChEMBL
CHEMBL127954
ChEMBL
CHEMBL292920
ChEMBL
CHEMBL57269
ChEMBL
CHEMBL291084
ChEMBL
CHEMBL57549
ChEMBL
CHEMBL289749
ChEMBL
CHEMBL127142
ChEMBL
CHEMBL340842
ChEMBL
CHEMBL338644
ChEMBL
CHEMBL317717
ChEMBL
CHEMBL405513
ChEMBL
CHEMBL268593
ChEMBL
CHEMBL160502
ChEMBL
CHEMBL264609
ChEMBL
CHEMBL168970
ChEMBL
CHEMBL112185
ChEMBL
CHEMBL127541
ChEMBL
CHEMBL6271
ChEMBL
CHEMBL156447
ChEMBL
CHEMBL170789
ChEMBL
CHEMBL367732
ChEMBL
CHEMBL172160
ChEMBL
CHEMBL25889
ChEMBL
CHEMBL169411
ChEMBL
CHEMBL123614
ChEMBL
CHEMBL126914
ChEMBL
CHEMBL127745
ChEMBL
CHEMBL127333
ChEMBL
CHEMBL341323
ChEMBL
CHEMBL6715
ChEMBL
CHEMBL126541
ChEMBL
CHEMBL6436
ChEMBL
CHEMBL341262
ChEMBL
CHEMBL355321
ChEMBL
CHEMBL169921
ChEMBL
CHEMBL36433
ChEMBL
CHEMBL36721
ChEMBL
CHEMBL263325
ChEMBL
CHEMBL104230
ChEMBL
CHEMBL126242