Length
159
Pocket druggability (P2Rank · AlphaFold DB model)
0.936
Direct ligand evidence
0
184 total records
Functional annotation
1 EC
9 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.
Moderate predicted binding pocket
FPocket selected-pocket score 0.61. This supports review but is not experimental validation.
Second pocket predictor agrees
P2Rank predicted binding-site probability 0.94.
Structure available
AlphaFold DB model + ColabFold model
Review the complete evidence below
Risks to review
Low human similarity
A human hit was flagged, but identity is only 27.473% - a weak match, lower risk than a close homolog. This target also has a predicted binding pocket (P2Rank 0.94) — check the ligand evidence before deprioritizing on off-target risk alone.
Microbiome similarity
149 of 4744 screened genomes (3.1%) have a significant similarity hit. This target also has a predicted binding pocket (P2Rank 0.94) — check the ligand evidence before deprioritizing on off-target risk alone.
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 (%)
- 27.473 Lower values reduce human off-target concern.
- Human E-value
- 1.86e-11
- Gut microbiome similarity
- 3.1% of screened genomes Lower prevalence suggests narrower overlap with the screened gut microbiome.
Essentiality
- Essential (DEG)
- Y
- DEG identity (%)
- 94.969 Higher values support similarity to known essential genes.
- DEG E-value
- 1.55e-113 Smaller values mean stronger essential-gene similarity.
Structure confidence
- ColabFold pLDDT
- 96.06 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)
0.936
Druggability (FPocket)
0.615
ColabFold model
Core conservation
Conserved core gene
Gut microbiome
149 / 4744
genomes with a hit
Sequence
Primary amino-acid sequence viewer.
MISLIAALAVDRVIGMENAMPWNLPADLAWFKRNTLNKPVVMGRLTWESIGRPLPGRKNIVISSKPGSDDRVQWVSSVEEAIAACGDVEEIMVIGGGRVYEQFLPKAQKLYLTHIDAEVEGDTHFPDYDPDEWESVFSEFHDADAQNSHSYCFEILERR
Functional annotations
Enzyme classification and Gene Ontology terms linked to this protein.
1 EC
9 GO
Subcellular localization
- Localization
- Cytoplasmic
Enzyme Commission (EC)
1Gene Ontology (GO)
9- GO:0050661 Binding to nicotinamide-adenine dinucleotide phosphate, a coenzyme involved in many redox and biosynthetic reactions; binding may be to either the oxidized form, NADP+, or the reduced form, NADPH.
- GO:0004146 Catalysis of the reaction: 5,6,7,8-tetrahydrofolate + NADP+ = 7,8-dihydrofolate + NADPH + H+.
- GO:0046654 The chemical reactions and pathways resulting in the formation of tetrahydrofolate, 5,6,7,8-tetrahydrofolic acid, a folate derivative bearing additional hydrogens on the pterin group.
- GO:0006545 The chemical reactions and pathways resulting in the formation of glycine, aminoethanoic acid.
- GO:0005829 The part of the cytoplasm that does not contain organelles but which does contain other particulate matter, such as protein complexes.
- GO:0070401 Binding to the oxidized form, NADP+, of nicotinamide-adenine dinucleotide phosphate, a coenzyme involved in many redox and biosynthetic reactions.
- GO:0046452 The chemical reactions and pathways involving dihydrofolate, the dihydroxylated derivative of folate.
- GO:0046655 The chemical reactions and pathways involving folic acid, pteroylglutamic acid. Folic acid is widely distributed as a member of the vitamin B complex and is essential for the synthesis of purine and pyrimidines.
- GO:0006730 The chemical reactions and pathways involving the transfer of one-carbon units in various oxidation states.
Sequence domains and features
Domain and signature matches imported from InterPro and related databases.
24 records
Show feature table
| Start | End | DB | Term | Name |
|---|---|---|---|---|
| 1 | 15 | Phobius | SIGNAL_PEPTIDE | Signal peptide region |
| 13 | 35 | ProSitePatterns | PS00075 | Dihydrofolate reductase (DHFR) domain signature. |
| 13 | 35 | InterPro | IPR017925 | Dihydrofolate reductase conserved site |
| 2 | 157 | CDD | cd00209 | DHFR |
| 2 | 157 | InterPro | IPR001796 | Dihydrofolate reductase domain |
| 16 | 159 | Phobius | NON_CYTOPLASMIC_DOMAIN | Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region. |
| 1 | 158 | Pfam | PF00186 | Dihydrofolate reductase |
| 1 | 158 | InterPro | IPR001796 | Dihydrofolate reductase domain |
| 2 | 10 | Phobius | SIGNAL_PEPTIDE_H_REGION | Hydrophobic region of a signal peptide. |
| 1 | 158 | ProSiteProfiles | PS51330 | Dihydrofolate reductase (DHFR) domain profile. |
| 1 | 159 | Gene3D | G3DSA:3.40.430.10 | Dihydrofolate Reductase, subunit A |
| 1 | 159 | InterPro | IPR024072 | Dihydrofolate reductase-like domain superfamily |
| 2 | 157 | PANTHER | PTHR48069 | DIHYDROFOLATE REDUCTASE |
| 2 | 157 | InterPro | IPR012259 | Dihydrofolate reductase |
| 1 | 1 | Phobius | SIGNAL_PEPTIDE_N_REGION | N-terminal region of a signal peptide. |
| 11 | 15 | Phobius | SIGNAL_PEPTIDE_C_REGION | C-terminal region of a signal peptide. |
| 1 | 159 | FunFam | G3DSA:3.40.430.10:FF:000001 | Dihydrofolate reductase |
| 1 | 159 | PIRSF | PIRSF000194 | DHFR |
| 1 | 159 | InterPro | IPR012259 | Dihydrofolate reductase |
| 1 | 159 | SUPERFAMILY | SSF53597 | Dihydrofolate reductase-like |
| 27 | 35 | PRINTS | PR00070 | Dihydrofolate reductase signature |
| 40 | 51 | PRINTS | PR00070 | Dihydrofolate reductase signature |
| 90 | 104 | PRINTS | PR00070 | Dihydrofolate reductase signature |
| 13 | 23 | PRINTS | PR00070 | Dihydrofolate reductase signature |
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
0.936
Likely same site as FPocket 1
0.7 Å
29 shared residues
97% of smaller site
Show in viewer
Surrounding area
Pocket 2
P2Rank #2
0.035
Surrounding area
Pocket 3
P2Rank #3
0.011
Surrounding area
Binding pockets · FPocket
Druggability (FPocket): high ≥ 0.7 · medium 0.4–0.69 · low < 0.4
Pocket 1
FPocket #1
0.615
Unusual size
Likely same site as P2Rank 1
0.7 Å
29 shared residues
97% 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
0.904
Likely same site as FPocket 6
1.7 Å
27 shared residues
96% of smaller site
Show in viewer
Surrounding area
Pocket 2
P2Rank #2
0.012
Surrounding area
Binding pockets · FPocket
Druggability (FPocket): high ≥ 0.7 · medium 0.4–0.69 · low < 0.4
Pocket 1
FPocket #6
0.419
Unusual size
Likely same site as P2Rank 1
1.7 Å
27 shared residues
96% 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_A0A0H3GI29
|
AlphaFold DB | — | — | full sequence | — | Viewing |
|
ColabFold
KP13_01960
|
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.
184 records
Chemistry signal
Structural and bioactivity evidence are both available for this target.
Direct evidence
0
same-protein records
Transferred evidence
134
records from similar proteins
Structural ligands
34
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 |
|---|---|---|---|---|---|---|
| 2MX RCSB PDB | P0ABQ4 | 1031.2 Da LogP 2.34 TPSA 404.7 | 3 viol. | ✓ Clean |
CN(Cc1cnc2c(n1)c(nc(n2)N)N)c3ccc(cc3)C(=O)N[C@@…
|
|
| 31I RCSB PDB | Q81R22 | 486.6 Da LogP 3.84 TPSA 129.0 | ✓ Ro5 | ✓ Clean |
CC(C)[C@H]1c2ccccc2C=NN1C(=O)/C=C/c3cc(cc(c3OC)…
|
|
| 34R RCSB PDB | Q81R22 | 520.6 Da LogP 4.23 TPSA 129.0 | 1 viol. | ✓ Clean |
COc1cc(cc(c1OC)/C=C/C(=O)N2[C@@H](c3ccccc3C=N2)…
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|
| 34S RCSB PDB | Q81R22 | 520.6 Da LogP 4.23 TPSA 129.0 | 1 viol. | ✓ Clean |
COc1cc(cc(c1OC)/C=C/C(=O)N2[C@H](c3ccccc3C=N2)c…
|
|
| 35I RCSB PDB | Q81R22 | 540.5 Da LogP 4.52 TPSA 129.0 | 1 viol. | ✓ Clean |
COc1cc(cc(c1OC)/C=C/C(=O)N2[C@H](c3ccccc3C=N2)C…
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| 52I RCSB PDB | Q81R22 | 500.6 Da LogP 4.23 TPSA 129.0 | 1 viol. | ✓ Clean |
CC(C)C[C@@H]1c2ccccc2C=NN1C(=O)/C=C/c3cc(cc(c3O…
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| 52J RCSB PDB | Q81R22 | 500.6 Da LogP 4.23 TPSA 129.0 | 1 viol. | ✓ Clean |
CC(C)C[C@H]1c2ccccc2C=NN1C(=O)/C=C/c3cc(cc(c3OC…
|
|
| 53I RCSB PDB | Q81R22 | 498.6 Da LogP 4.15 TPSA 129.0 | ✓ Ro5 | ✓ Clean |
CC(=C[C@@H]1c2ccccc2C=NN1C(=O)/C=C/c3cc(cc(c3OC…
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| 53J RCSB PDB | Q81R22 | 498.6 Da LogP 4.15 TPSA 129.0 | ✓ Ro5 | ✓ Clean |
CC(=C[C@H]1c2ccccc2C=NN1C(=O)/C=C/c3cc(cc(c3OC)…
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| 5WB RCSB PDB | Q81R22 | 358.4 Da LogP 1.71 TPSA 114.7 | ✓ Ro5 | ✓ Clean |
Cc1c(c(nc(n1)N)N)C#CC(c2cc(c(c(c2)OC)OC)OC)OC
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| 6ME RCSB PDB | P0ABQ4 | 178.2 Da LogP 0.77 TPSA 77.8 | ✓ Ro5 | ✓ Clean |
C[C@H]1CCc2c(c(nc(n2)N)N)C1
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| 7ME RCSB PDB | P0ABQ4 | 178.2 Da LogP 0.77 TPSA 77.8 | ✓ Ro5 | ✓ Clean |
C[C@H]1CCc2c(nc(nc2N)N)C1
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| 817 RCSB PDB | P0ABQ4 | 276.3 Da LogP 2.36 TPSA 85.8 | ✓ Ro5 | ✓ Clean |
[H]/N=C(\N)/N/C(=N/[H])/SCc1cccc(c1)C(F)(F)F
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| 8CV RCSB PDB | P0ABQ4 | 205.3 Da LogP 0.24 TPSA 97.8 | ✓ Ro5 | ✓ Clean |
[H]/N=C(/N)\N/C(=N/[H])/NCCc1ccccc1
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|
| 8DM RCSB PDB | P0ABQ4 | 266.3 Da LogP 0.32 TPSA 129.7 | ✓ Ro5 | ✓ Clean |
c1cc(ccc1C(=O)N[C@@H](CCC(=O)O)C(=O)O)N
|
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| ATR RCSB PDB | P0ABQ4 | 507.2 Da LogP -1.63 TPSA 279.1 | 3 viol. | ✓ Clean |
c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)…
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| BFR RCSB PDB | P0ABQ4 | 157.2 Da LogP -0.42 TPSA 100.3 | ✓ Ro5 | ✓ Clean |
[H]/N=C(\NCCCC)/N=C(N)N
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| C1A RCSB PDB | P0ABQ4 | 366.5 Da LogP 1.61 TPSA 171.5 | 1 viol. | ✓ Clean |
[H]/N=C(/N/C(=N\[H])/SCc1c(cc(c(c1)C)CS/C(=N/[H…
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| DDF RCSB PDB | P0ABQ4 | 443.5 Da LogP 0.62 TPSA 187.5 | 1 viol. | ✓ Clean |
c1cc(ccc1CC[C@@H]2CC3=C(NC2)NC(=NC3=O)N)C(=O)N[…
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| DHF RCSB PDB | P0ABQ4 | 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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| DZF RCSB PDB | P0ABQ4 | 440.4 Da LogP 0.56 TPSA 200.4 | 1 viol. | ✓ Clean |
c1cc(ccc1C(=O)N[C@@H](CCC(=O)O)C(=O)O)NCc2cc3c(…
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| FFO RCSB PDB | P0ABQ4 | 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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| FOL RCSB PDB | Q1RGF0 | 441.4 Da LogP -0.04 TPSA 213.3 | 1 viol. | ✓ Clean |
c1cc(ccc1C(=O)N[C@@H](CCC(=O)O)C(=O)O)NCc2cnc3c…
|
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| JZM RCSB PDB | P0ABQ4 | 302.8 Da LogP 3.60 TPSA 77.8 | ✓ Ro5 | ✓ Clean |
c1cc2c(c(c1)Sc3ccc(cc3)Cl)c(nc(n2)N)N
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| LG3 RCSB PDB | P0ABQ4 | 110.1 Da LogP -0.36 TPSA 77.8 | ✓ Ro5 | ✓ Clean |
c1cnc(nc1N)N
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| MTX RCSB PDB | P0ABQ4 | 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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| N22 RCSB PDB | Q81R22 | 312.4 Da LogP 1.81 TPSA 96.3 | ✓ Ro5 | ✓ Clean |
CCc1c(c(nc(n1)N)N)C#CCc2cc(ccc2OC)OC
|
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| PQD RCSB PDB | P0ABQ4 | 304.4 Da LogP 2.38 TPSA 108.8 | ✓ Ro5 | ✓ Clean |
c1cc(cc(c1)N)Cn2ccc3c2ccc4c3c(nc(n4)N)N
|
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| Q24 RCSB PDB | P0ABQ4 | 160.2 Da LogP 0.79 TPSA 77.8 | ✓ Ro5 | ✓ Clean |
c1ccc2c(c1)c(nc(n2)N)N
|
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| RAR RCSB PDB | Q81R22 | 486.6 Da LogP 3.98 TPSA 129.0 | ✓ Ro5 | ✓ Clean |
CCC[C@H]1c2ccccc2C=NN1C(=O)\C=C\c3cc(cc(c3OC)OC…
|
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| TE RCSB PDB | P0ABQ4 | 129.6 Da LogP -0.92 TPSA 0.0 | ✓ Ro5 | ✓ Clean |
[TeH2]
|
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| THG RCSB PDB | P0ABQ4 | 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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| TOP RCSB PDB | P0ABQ4 | 290.3 Da LogP 1.26 TPSA 105.5 | ✓ Ro5 | ✓ Clean |
COc1cc(cc(c1OC)OC)Cc2cnc(nc2N)N
|
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| ZM4 RCSB PDB | P0ABQ4 | 399.5 Da LogP 3.43 TPSA 120.9 | ✓ Ro5 | ✓ Clean |
CCc1c(c(nc(n1)N)N)C#CC(C)c2cc(ccc2C)c3ccc(cc3)C…
|
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 |
|---|---|---|---|---|---|---|
| CHEMBL286400 ChEMBL | P0ABQ4 | 10.92 ~0.0 nM | 439.3 Da LogP 3.03 TPSA 133.6 | ✓ Ro5 | ✓ Clean |
COc1cc(Cc2cnc(N)nc2N)cc(OCCCCCC(=O)O)c1Br
|
| CHEMBL14001 ChEMBL | P0ABQ4 | 10.62 ~0.0 nM | 390.4 Da LogP 2.27 TPSA 142.8 | ✓ Ro5 | ✓ Clean |
COc1cc(Cc2cnc(N)nc2N)cc(OCCCCCC(=O)O)c1OC
|
| CHEMBL31713 ChEMBL | P0ABQ4 | 10.54 ~0.0 nM | 453.3 Da LogP 3.42 TPSA 133.6 | ✓ Ro5 | ✓ Clean |
COc1cc(Cc2cnc(N)nc2N)cc(OCCCCCCC(=O)O)c1Br
|
| CHEMBL31887 ChEMBL | P0ABQ4 | 10.49 ~0.0 nM | 411.3 Da LogP 2.25 TPSA 133.6 | ✓ Ro5 | ✓ Clean |
COc1cc(Cc2cnc(N)nc2N)cc(OCCCC(=O)O)c1Br
|
| CHEMBL418347 ChEMBL | P0ABQ4 | 10.46 ~0.0 nM | 362.4 Da LogP 1.49 TPSA 142.8 | ✓ Ro5 | ✓ Clean |
COc1cc(Cc2cnc(N)nc2N)cc(OCCCC(=O)O)c1OC
|
| CHEMBL31924 ChEMBL | P0ABQ4 | 10.40 ~0.0 nM | 425.3 Da LogP 2.64 TPSA 133.6 | ✓ Ro5 | ✓ Clean |
COc1cc(Cc2cnc(N)nc2N)cc(OCCCCC(=O)O)c1Br
|
| CHEMBL274430 ChEMBL | P0ABQ4 | 10.30 ~0.1 nM | 404.5 Da LogP 2.66 TPSA 142.8 | ✓ Ro5 | ✓ Clean |
COc1cc(Cc2cnc(N)nc2N)cc(OCCCCCCC(=O)O)c1OC
|
| CHEMBL13673 ChEMBL | P0ABQ4 | 10.18 ~0.1 nM | 376.4 Da LogP 1.88 TPSA 142.8 | ✓ Ro5 | ✓ Clean |
COc1cc(Cc2cnc(N)nc2N)cc(OCCCCC(=O)O)c1OC
|
| CHEMBL418293 ChEMBL | P0ABQ4 | 10.00 ~0.1 nM | 361.4 Da LogP 3.09 TPSA 99.1 | ✓ Ro5 | ✓ Clean |
COc1cc(Cc2cnc(N)nc2N)cc2c1NC(C)(CF)C(F)=C2C
|
| CHEMBL418492 ChEMBL | P0ABQ4 | 9.52 ~0.3 nM | 325.4 Da LogP 2.85 TPSA 99.1 | ✓ Ro5 | ✓ Clean |
COc1cc(Cc2cnc(N)nc2N)cc2c1NC(C)(C)C=C2C
|
| CHEMBL60827 ChEMBL | P0ABQ4 | 9.52 ~0.3 nM | 346.4 Da LogP 3.39 TPSA 102.7 | ✓ Ro5 | ✓ Clean |
CC1=CC(C)(C)Nc2c1cc(Cc1cnc(N)nc1N)c1cccnc21
|
| CHEMBL13820 ChEMBL | P0ABQ4 | 9.43 ~0.4 nM | 348.4 Da LogP 1.10 TPSA 142.8 | ✓ Ro5 | ✓ Clean |
COc1cc(Cc2cnc(N)nc2N)cc(OCCC(=O)O)c1OC
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| CHEMBL278345 ChEMBL | P0ABQ4 | 9.40 ~0.4 nM | 302.4 Da LogP 2.20 TPSA 96.3 | ✓ Ro5 | ✓ Clean |
CCCc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC
|
| CHEMBL300545 ChEMBL | P0ABQ4 | 9.37 ~0.4 nM | 341.5 Da LogP 3.56 TPSA 89.8 | ✓ Ro5 | ✓ Clean |
CSc1cc(Cc2cnc(N)nc2N)cc2c1NC(C)(C)C=C2C
|
| CHEMBL14002 ChEMBL | P0ABQ4 | 9.33 ~0.5 nM | 390.4 Da LogP 1.97 TPSA 131.8 | ✓ Ro5 | ✓ Clean |
CCOC(=O)CCCOc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC
|
| CHEMBL30938 ChEMBL | P0ABQ4 | 9.31 ~0.5 nM | 355.4 Da LogP 2.57 TPSA 99.5 | ✓ Ro5 | ✓ Clean |
COc1cc(OC)cc(N2C3CCC2CC(c2cnc(N)nc2N)C3)c1
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| CHEMBL23609 ChEMBL | P0ABQ4 | 9.30 ~0.5 nM | 304.4 Da LogP 1.65 TPSA 105.5 | ✓ Ro5 | ✓ Clean |
CCOc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC
|
| CHEMBL418763 ChEMBL | P0ABQ4 | 9.23 ~0.6 nM | 397.2 Da LogP 1.86 TPSA 133.6 | ✓ Ro5 | ✓ Clean |
COc1cc(Cc2cnc(N)nc2N)cc(OCCC(=O)O)c1Br
|
| CHEMBL31891 ChEMBL | P0ABQ4 | 9.22 ~0.6 nM | 339.2 Da LogP 2.01 TPSA 96.3 | ✓ Ro5 | ✓ Clean |
COc1cc(Cc2cnc(N)nc2N)cc(OC)c1Br
|
| CHEMBL13877 ChEMBL | P0ABQ4 | 9.12 ~0.8 nM | 390.4 Da LogP 1.97 TPSA 131.8 | ✓ Ro5 | ✓ Clean |
COC(=O)CCCCOc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC
|
| CHEMBL59416 ChEMBL | P0ABQ4 | 9.10 ~0.8 nM | 286.3 Da LogP 1.67 TPSA 107.3 | ✓ Ro5 | ✓ Clean |
C=CCc1cc(Cc2cnc(N)nc2N)cc(OC)c1O
|
| CHEMBL13796 ChEMBL | P0ABQ4 | 9.07 ~0.9 nM | 404.5 Da LogP 2.36 TPSA 131.8 | ✓ Ro5 | ✓ Clean |
COC(=O)CCCCCOc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC
|
| CO4 ChEMBL | P0ABQ4 | 9.07 ~0.9 nM | 384.4 Da LogP 2.16 TPSA 121.6 | ✓ Ro5 | Alert |
Cc1c(cnc2c1c(nc(n2)N)N)C[N@@](C)c3cc(c(c(c3)OC)…
|
| CHEMBL23338 ChEMBL | P0ABQ4 | 9.05 ~0.9 nM | 300.4 Da LogP 2.28 TPSA 96.3 | ✓ Ro5 | ✓ Clean |
C/C=C/c1cc(Cc2cnc(N)nc2N)cc(OC)c1OC
|
| CHEMBL3828485 ChEMBL | P0ABQ4 | 9.04 ~0.9 nM | 416.5 Da LogP 3.73 TPSA 124.4 | ✓ Ro5 | ✓ Clean |
CCc1nc(N)nc(N)c1C#C[C@H](C)c1cc(OC)cc(-c2ccc(C(…
|
| U06 ChEMBL | P0ABQ4 | 9.01 ~1.0 nM | 402.5 Da LogP 3.17 TPSA 124.4 | ✓ Ro5 | ✓ Clean |
CCc1c(c(nc(n1)N)N)C#CCc2cc(ccc2OC)c3ccc(cc3)C(=…
|
| CHEMBL60069 ChEMBL | P0ABQ4 | 9.00 ~1.0 nM | 318.4 Da LogP 2.04 TPSA 105.5 | ✓ Ro5 | ✓ Clean |
CCCOc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC
|
| CHEMBL33697 ChEMBL | P0ABQ4 | 8.99 ~1.0 nM | 500.4 Da LogP 4.40 TPSA 114.1 | 1 viol. | ✓ Clean |
CC1(C)N=C(N)N=C(N)N1c1ccc(CCCCc2ccc(S(=O)(=O)F)…
|
| CP6 ChEMBL | P0ABQ4 | 8.92 ~1.2 nM | 248.7 Da LogP 2.52 TPSA 77.8 | ✓ Ro5 | ✓ Clean |
CCc1c(c(nc(n1)N)N)c2ccc(cc2)Cl
|
| CHEMBL117105 ChEMBL | P0ABQ4 | 8.87 ~1.3 nM | 265.7 Da LogP 1.07 TPSA 102.8 | ✓ Ro5 | ✓ Clean |
Cc1cc(CC2CN=C(N)N=C2N)cc(Cl)c1N
|
| CHEMBL119302 ChEMBL | P0ABQ4 | 8.87 ~1.3 nM | 286.2 Da LogP 1.42 TPSA 102.8 | ✓ Ro5 | ✓ Clean |
NC1=NCC(Cc2cc(Cl)c(N)c(Cl)c2)C(N)=N1
|
| CHEMBL331292 ChEMBL | P0ABQ4 | 8.87 ~1.3 nM | 292.3 Da LogP 0.56 TPSA 104.5 | ✓ Ro5 | ✓ Clean |
COc1cc(CC2CN=C(N)N=C2N)cc(OC)c1OC
|
| CHEMBL118649 ChEMBL | P0ABQ4 | 8.85 ~1.4 nM | 375.1 Da LogP 1.64 TPSA 102.8 | ✓ Ro5 | ✓ Clean |
NC1=NCC(Cc2cc(Br)c(N)c(Br)c2)C(N)=N1
|
| CHEMBL117584 ChEMBL | P0ABQ4 | 8.82 ~1.5 nM | 470.1 Da LogP 1.45 TPSA 97.0 | ✓ Ro5 | ✓ Clean |
NC1=NCC(Cc2cc(I)c(O)c(I)c2)C(N)=N1
|
| CHEMBL323889 ChEMBL | P0ABQ4 | 8.82 ~1.5 nM | 484.1 Da LogP 1.75 TPSA 86.0 | ✓ Ro5 | ✓ Clean |
COc1c(I)cc(CC2CN=C(N)N=C2N)cc1I
|
| CHEMBL30999 ChEMBL | P0ABQ4 | 8.80 ~1.6 nM | 383.2 Da LogP 1.47 TPSA 133.6 | ✓ Ro5 | ✓ Clean |
COc1cc(Cc2cnc(N)nc2N)cc(OCC(=O)O)c1Br
|
| CHEMBL58550 ChEMBL | P0ABQ4 | 8.80 ~1.6 nM | 312.4 Da LogP 2.92 TPSA 87.0 | ✓ Ro5 | ✓ Clean |
C=CCc1cc(Cc2cnc(N)nc2N)cc(CCC)c1OC
|
| CHEMBL23746 ChEMBL | P0ABQ4 | 8.77 ~1.7 nM | 300.4 Da LogP 2.84 TPSA 98.0 | ✓ Ro5 | ✓ Clean |
CCCc1cc(Cc2cnc(N)nc2N)cc(CCC)c1O
|
| CHEMBL282022 ChEMBL | P0ABQ4 | 8.74 ~1.8 nM | 300.4 Da LogP 1.98 TPSA 96.3 | ✓ Ro5 | ✓ Clean |
C=CCc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC
|
| CHEMBL3828581 ChEMBL | P0ABQ4 | 8.74 ~1.8 nM | 416.5 Da LogP 3.73 TPSA 124.4 | ✓ Ro5 | ✓ Clean |
CCc1nc(N)nc(N)c1C#C[C@@H](C)c1cc(OC)cc(-c2ccc(C…
|
| CHEMBL13908 ChEMBL | P0ABQ4 | 8.72 ~1.9 nM | 418.5 Da LogP 2.75 TPSA 131.8 | ✓ Ro5 | ✓ Clean |
COC(=O)CCCCCCOc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC
|
| CHEMBL3827326 ChEMBL | P0ABQ4 | 8.71 ~1.9 nM | 476.5 Da LogP 3.82 TPSA 161.6 | ✓ Ro5 | ✓ Clean |
CC(=O)O.CCc1nc(N)nc(N)c1C#C[C@H](C)c1cc(-c2ccc(…
|
| CHEMBL3827086 ChEMBL | P0ABQ4 | 8.67 ~2.1 nM | 402.5 Da LogP 3.17 TPSA 124.3 | ✓ Ro5 | ✓ Clean |
CCc1nc(N)nc(N)c1C#CCc1cc(-c2ccccc2C(=O)O)ccc1OC
|
| CHEMBL321942 ChEMBL | P0ABQ4 | 8.66 ~2.2 nM | 376.4 Da LogP 1.88 TPSA 142.8 | ✓ Ro5 | ✓ Clean |
COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OCCCCC(=O)O
|
| CHEMBL104369 ChEMBL | P0ABQ4 | 8.64 ~2.3 nM | 390.4 Da LogP 1.97 TPSA 131.8 | ✓ Ro5 | ✓ Clean |
CCOC(=O)CCCOc1c(OC)cc(Cc2cnc(N)nc2N)cc1OC
|
| CHEMBL20587 ChEMBL | P0ABQ4 | 8.62 ~2.4 nM | 343.5 Da LogP 4.17 TPSA 80.0 | ✓ Ro5 | ✓ Clean |
CCCCCCCCCc1cccc(N2C(N)=NC(N)=NC2(C)C)c1
|
| CHEMBL14201 ChEMBL | P0ABQ4 | 8.59 ~2.6 nM | 334.3 Da LogP 0.71 TPSA 142.8 | ✓ Ro5 | ✓ Clean |
COc1cc(Cc2cnc(N)nc2N)cc(OCC(=O)O)c1OC
|
| CHEMBL119640 ChEMBL | P0ABQ4 | 8.57 ~2.7 nM | 276.3 Da LogP 0.86 TPSA 95.2 | ✓ Ro5 | ✓ Clean |
COc1cc(CC2CN=C(N)N=C2N)cc(OC)c1C
|
| CHEMBL322001 ChEMBL | P0ABQ4 | 8.57 ~2.7 nM | 362.4 Da LogP 1.19 TPSA 131.8 | ✓ Ro5 | ✓ Clean |
CCOC(=O)COc1c(OC)cc(Cc2cnc(N)nc2N)cc1OC
|
| CHEMBL113816 ChEMBL | P0ABQ4 | 8.55 ~2.8 nM | 339.4 Da LogP 2.45 TPSA 99.5 | ✓ Ro5 | ✓ Clean |
COc1cc(CN(C)c2ccc3nc(N)nc(N)c3c2)cc(OC)c1
|
| CHEMBL116183 ChEMBL | P0ABQ4 | 8.52 ~3.0 nM | 332.4 Da LogP 2.43 TPSA 105.5 | ✓ Ro5 | ✓ Clean |
CCOc1cc(Cc2cnc(N)nc2N)cc(OCC)c1OCC
|
| CHEMBL105006 ChEMBL | P0ABQ4 | 8.51 ~3.1 nM | 390.4 Da LogP 2.27 TPSA 142.8 | ✓ Ro5 | ✓ Clean |
COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OCCCCCC(=O)O
|
| CHEMBL56719 ChEMBL | P0ABQ4 | 8.51 ~3.1 nM | 325.4 Da LogP 2.11 TPSA 109.2 | ✓ Ro5 | ✓ Clean |
COc1cc(C)nc2c(OC)cc(Cc3cnc(N)nc3N)cc12
|
| CHEMBL3827760 ChEMBL | P0ABQ4 | 8.50 ~3.2 nM | 476.5 Da LogP 3.82 TPSA 161.6 | ✓ Ro5 | ✓ Clean |
CC(=O)O.CCc1nc(N)nc(N)c1C#C[C@@H](C)c1cc(-c2ccc…
|
| CHEMBL333696 ChEMBL | P0ABQ4 | 8.49 ~3.2 nM | 271.4 Da LogP 1.94 TPSA 103.8 | ✓ Ro5 | ✓ Clean |
CCc1cc(Cc2cnc(N)nc2N)cc(CC)c1N
|
| CHEMBL119068 ChEMBL | P0ABQ4 | 8.42 ~3.8 nM | 368.4 Da LogP 2.13 TPSA 104.5 | ✓ Ro5 | ✓ Clean |
COc1cc(CC2CN=C(N)N=C2N)cc(OC)c1OCc1ccccc1
|
| CHEMBL20224 ChEMBL | P0ABQ4 | 8.42 ~3.8 nM | 386.4 Da LogP 1.40 TPSA 80.0 | ✓ Ro5 | ✓ Clean |
CC1(C)N=C(N)N=C(N)N1c1cccc(C[Se]c2ccccc2)c1
|
| CHEMBL171639 ChEMBL | P0ABQ4 | 8.40 ~4.0 nM | 488.3 Da LogP 3.37 TPSA 134.6 | ✓ Ro5 | ✓ Clean |
COc1cc(Cc2cnc(N)nc2N)cc(OC)c1Oc1ccc(NC(=O)CBr)c…
|
| CHEMBL56282 ChEMBL | P0ABQ4 | 8.40 ~4.0 nM | 388.5 Da LogP 3.99 TPSA 105.5 | ✓ Ro5 | ✓ Clean |
CCCCCCCCOc1c(OC)cc(Cc2cnc(N)nc2N)cc1OC
|
| CHEMBL105283 ChEMBL | P0ABQ4 | 8.39 ~4.1 nM | 390.4 Da LogP 1.97 TPSA 131.8 | ✓ Ro5 | ✓ Clean |
COC(=O)CCCCOc1c(OC)cc(Cc2cnc(N)nc2N)cc1OC
|
| CHEMBL118262 ChEMBL | P0ABQ4 | 8.38 ~4.2 nM | 262.3 Da LogP 0.55 TPSA 95.2 | ✓ Ro5 | ✓ Clean |
COc1cc(CC2CN=C(N)N=C2N)cc(OC)c1
|
| CHEMBL172805 ChEMBL | P0ABQ4 | 8.38 ~4.2 nM | 334.4 Da LogP 1.01 TPSA 125.7 | ✓ Ro5 | ✓ Clean |
COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OCCCO
|
| CHEMBL369211 ChEMBL | P0ABQ4 | 8.38 ~4.2 nM | 360.5 Da LogP 3.21 TPSA 105.5 | ✓ Ro5 | ✓ Clean |
CCCCCCOc1c(OC)cc(Cc2cnc(N)nc2N)cc1OC
|
| CHEMBL31249 ChEMBL | P0ABQ4 | 8.36 ~4.4 nM | 200.2 Da LogP 1.28 TPSA 77.8 | ✓ Ro5 | ✓ Clean |
Nc1nc(N)c2c3c(ccc2n1)CCC3
|
| CHEMBL117390 ChEMBL | P0ABQ4 | 8.35 ~4.5 nM | 320.4 Da LogP 0.74 TPSA 104.5 | ✓ Ro5 | ✓ Clean |
COCCc1c(OC)cc(CC2CN=C(N)N=C2N)cc1OC
|
| CHEMBL32039 ChEMBL | P0ABQ4 | 8.35 ~4.5 nM | 334.4 Da LogP 1.27 TPSA 114.7 | ✓ Ro5 | ✓ Clean |
COCCOc1c(OC)cc(Cc2cnc(N)nc2N)cc1OC
|
| CHEMBL176489 ChEMBL | P0ABQ4 | 8.30 ~5.0 nM | 352.8 Da LogP 2.26 TPSA 105.5 | ✓ Ro5 | ✓ Clean |
COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OCCCCl
|
| CHEMBL18925 ChEMBL | P0ABQ4 | 8.30 ~5.0 nM | 458.4 Da LogP 0.38 TPSA 219.3 | 1 viol. | ✓ Clean |
Nc1nc(N)c2nc(CNc3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc…
|
| CHEMBL284821 ChEMBL | P0ABQ4 | 8.30 ~5.0 nM | 325.4 Da LogP 2.56 TPSA 90.3 | ✓ Ro5 | Alert |
COc1ccc(N2C3CCC2CC(c2cnc(N)nc2N)C3)cc1
|
| CHEMBL320596 ChEMBL | P0ABQ4 | 8.28 ~5.2 nM | 362.4 Da LogP 1.49 TPSA 142.8 | ✓ Ro5 | ✓ Clean |
COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OCCCC(=O)O
|
| CHEMBL427305 ChEMBL | P0ABQ4 | 8.28 ~5.2 nM | 316.4 Da LogP 1.81 TPSA 105.5 | ✓ Ro5 | ✓ Clean |
C=CCOc1c(OC)cc(Cc2cnc(N)nc2N)cc1OC
|
| CHEMBL60486 ChEMBL | P0ABQ4 | 8.28 ~5.2 nM | 309.4 Da LogP 2.41 TPSA 99.9 | ✓ Ro5 | ✓ Clean |
COc1cc(C)c2cc(Cc3cnc(N)nc3N)cc(C)c2n1
|
| CHEMBL114354 ChEMBL | P0ABQ4 | 8.27 ~5.4 nM | 333.4 Da LogP 3.31 TPSA 81.1 | ✓ Ro5 | ✓ Clean |
CN(Cc1cccc2c1CCCC2)c1ccc2nc(N)nc(N)c2c1
|
| CHEMBL3828291 ChEMBL | P0ABQ4 | 8.26 ~5.5 nM | 516.5 Da LogP 3.80 TPSA 161.7 | 1 viol. | ✓ Clean |
CCc1nc(N)nc(N)c1C#CCc1cc(OC)cc(-c2ccc(C(=O)O)cc…
|
| CHEMBL3828724 ChEMBL | P0ABQ4 | 8.24 ~5.8 nM | 516.5 Da LogP 3.80 TPSA 161.6 | 1 viol. | ✓ Clean |
CCc1nc(N)nc(N)c1C#CCc1cc(-c2cccc(C(=O)O)c2)ccc1…
|
| 5DR ChEMBL | J7IFZ2 | 8.23 ~5.9 nM | 358.4 Da LogP 3.47 TPSA 87.0 | ✓ Ro5 | ✓ Clean |
CCc1c(c(nc(n1)N)N)C#CCc2cc(ccc2OC)c3ccccc3
|
| CHEMBL25888 ChEMBL | P0ABQ4 | 8.22 ~6.0 nM | 286.4 Da LogP 2.45 TPSA 98.0 | ✓ Ro5 | ✓ Clean |
CCCc1cc(Cc2cnc(N)nc2N)cc(CC)c1O
|
| CHEMBL423434 ChEMBL | P0ABQ4 | 8.20 ~6.3 nM | 367.4 Da LogP 2.62 TPSA 131.5 | ✓ Ro5 | Alert |
COc1cc(Cc2cnc(N)nc2N)cc(OC)c1Oc1ccc(N)cc1
|
| PRD ChEMBL | P0ABQ4 | 8.20 ~6.3 nM | 340.4 Da LogP 1.84 TPSA 112.4 | ✓ Ro5 | ✓ Clean |
C[N@](Cc1cc(ccc1OC)OC)c2cc3c(nc(nc3nc2)N)N
|
| CHEMBL332543 ChEMBL | P0ABQ4 | 8.18 ~6.6 nM | 341.2 Da LogP 1.31 TPSA 95.2 | ✓ Ro5 | ✓ Clean |
COc1cc(CC2CN=C(N)N=C2N)cc(OC)c1Br
|
| CHEMBL301236 ChEMBL | P0ABQ4 | 8.16 ~6.9 nM | 310.4 Da LogP 2.70 TPSA 87.0 | ✓ Ro5 | ✓ Clean |
C=CCc1cc(Cc2cnc(N)nc2N)cc(CC=C)c1OC
|
| CHEMBL119 ChEMBL | P0ABQ4 | 8.15 ~7.1 nM | 369.4 Da LogP 2.74 TPSA 117.5 | ✓ Ro5 | Alert |
COc1cc(NCc2ccc3nc(N)nc(N)c3c2C)cc(OC)c1OC
|
| CHEMBL134561 ChEMBL | P0ABQ4 | 8.15 ~7.1 nM | 354.4 Da LogP 2.43 TPSA 105.5 | ✓ Ro5 | ✓ Clean |
COc1cc(Cc2cnc(N)nc2N)c2c(c1OC)OC(C1CC1)C=C2
|
| CHEMBL23532 ChEMBL | P0ABQ4 | 8.13 ~7.4 nM | 370.4 Da LogP 2.14 TPSA 130.4 | ✓ Ro5 | Alert |
COc1cc(NCc2cnc3nc(N)nc(N)c3c2C)cc(OC)c1OC
|
| CHEMBL263732 ChEMBL | P0ABQ4 | 8.13 ~7.4 nM | 274.3 Da LogP 1.56 TPSA 96.3 | ✓ Ro5 | ✓ Clean |
COc1cc(Cc2cnc(N)nc2N)cc(OC)c1C
|
| CHEMBL170172 ChEMBL | P0ABQ4 | 8.12 ~7.6 nM | 304.4 Da LogP 1.65 TPSA 105.5 | ✓ Ro5 | ✓ Clean |
CCOc1c(OC)cc(Cc2cnc(N)nc2N)cc1OC
|
| CHEMBL412659 ChEMBL | P0ABQ4 | 8.12 ~7.6 nM | 364.5 Da LogP 2.23 TPSA 103.2 | ✓ Ro5 | ✓ Clean |
Cc1cc(N2CCOCC2)nc2c(C)cc(Cc3cnc(N)nc3N)cc12
|
| CHEMBL57787 ChEMBL | Q8Z9J9 | 8.12 ~7.6 nM | 300.4 Da LogP 2.28 TPSA 96.3 | ✓ Ro5 | ✓ Clean |
C=C(C)c1c(OC)cc(Cc2cnc(N)nc2N)cc1OC
|
| CHEMBL1724189 ChEMBL | P0ABQ4 | 8.11 ~7.8 nM | 304.4 Da LogP 2.38 TPSA 108.8 | ✓ Ro5 | Alert |
Nc1ccc(Cn2ccc3c4c(N)nc(N)nc4ccc32)cc1
|
| CHEMBL282044 ChEMBL | P0ABQ4 | 8.11 ~7.8 nM | 426.7 Da LogP 4.41 TPSA 89.2 | ✓ Ro5 | ✓ Clean |
CC1(C)N=C(N)N=C(N)N1c1cccc(COc2cc(Cl)c(Cl)cc2Cl…
|
| CHEMBL367061 ChEMBL | P0ABQ4 | 8.11 ~7.8 nM | 397.4 Da LogP 2.95 TPSA 148.7 | ✓ Ro5 | ✓ Clean |
COc1cc(Cc2cnc(N)nc2N)cc(OC)c1Oc1ccc([N+](=O)[O-…
|
| CHEMBL57318 ChEMBL | P0ABQ4 | 8.11 ~7.8 nM | 322.4 Da LogP 2.46 TPSA 94.0 | ✓ Ro5 | ✓ Clean |
Cc1cc(N(C)C)nc2c(C)cc(Cc3cnc(N)nc3N)cc12
|
| COG ChEMBL | P0ABQ4 | 8.11 ~7.8 nM | 339.4 Da LogP 2.45 TPSA 99.5 | ✓ Ro5 | ✓ Clean |
CN(Cc1cc(ccc1OC)OC)c2ccc3c(c2)c(nc(n3)N)N
|
| CHEMBL173641 ChEMBL | P0ABQ4 | 8.10 ~7.9 nM | 411.4 Da LogP 2.74 TPSA 148.7 | ✓ Ro5 | ✓ Clean |
COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OCc1ccc([N+](=O)[O…
|
| CHEMBL117750 ChEMBL | P0ABQ4 | 8.09 ~8.1 nM | 369.4 Da LogP 2.46 TPSA 108.8 | ✓ Ro5 | ✓ Clean |
COc1ccc(CN(C)c2ccc3nc(N)nc(N)c3c2)c(OC)c1OC
|
| CHEMBL59946 ChEMBL | P0ABQ4 | 8.09 ~8.1 nM | 316.4 Da LogP 1.81 TPSA 105.5 | ✓ Ro5 | ✓ Clean |
C=CCOc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC
|
| CHEMBL303075 ChEMBL | P0ABQ4 | 8.08 ~8.3 nM | 304.4 Da LogP 0.87 TPSA 127.5 | ✓ Ro5 | ✓ Clean |
COc1cc(Cc2cnc(N)nc2N)cc(CC(C)O)c1O
|
| CHEMBL56318 ChEMBL | Q8Z9J9 | 8.07 ~8.5 nM | 306.4 Da LogP 1.97 TPSA 96.3 | ✓ Ro5 | ✓ Clean |
COc1cc(Cc2cnc(N)nc2N)cc(OC)c1SC
|
| CHEMBL142741 ChEMBL | P0ABQ4 | 8.05 ~8.9 nM | 370.4 Da LogP 1.85 TPSA 121.6 | ✓ Ro5 | Alert |
COc1cc(N(C)Cc2cnc3nc(N)nc(N)c3c2)cc(OC)c1OC
|
| CHEMBL318078 ChEMBL | P0ABQ4 | 8.01 ~9.8 nM | 404.5 Da LogP 2.36 TPSA 131.8 | ✓ Ro5 | ✓ Clean |
COC(=O)CCCCCOc1c(OC)cc(Cc2cnc(N)nc2N)cc1OC
|
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 |
|---|---|---|---|---|---|
| ZINC10467 ZINC | 1.000 | 246.3 Da LogP 0.95 TPSA 107.3 | ✓ Ro5 | ✓ Clean |
COc1cc(Cc2cnc(N)nc2N)ccc1O
|
| ZINC13515793 ZINC | 1.000 | 338.2 Da LogP -2.43 TPSA 171.3 | ✓ Ro5 | ✓ Clean |
Cc1cn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2…
|
| ZINC13726676 ZINC | 1.000 | 218.2 Da LogP 1.37 TPSA 77.8 | ✓ Ro5 | ✓ Clean |
Nc1ncc(Cc2cccc(F)c2)c(N)n1
|
| ZINC13726688 ZINC | 1.000 | 218.2 Da LogP 1.37 TPSA 77.8 | ✓ Ro5 | ✓ Clean |
Nc1ncc(Cc2ccc(F)cc2)c(N)n1
|
| ZINC13726693 ZINC | 1.000 | 216.2 Da LogP 0.94 TPSA 98.0 | ✓ Ro5 | ✓ Clean |
Nc1ncc(Cc2ccc(O)cc2)c(N)n1
|
| 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…
|
| ZINC1609235 ZINC | 1.000 | 343.5 Da LogP 4.17 TPSA 80.0 | ✓ Ro5 | ✓ Clean |
CCCCCCCCCc1cccc(N2C(N)=NC(N)=NC2(C)C)c1
|
| ZINC1719 ZINC | 1.000 | 306.4 Da LogP 1.97 TPSA 96.3 | ✓ Ro5 | ✓ Clean |
COc1cc(Cc2cnc(N)nc2N)cc(OC)c1SC
|
| ZINC2020087 ZINC | 1.000 | 334.4 Da LogP 1.27 TPSA 114.7 | ✓ Ro5 | ✓ Clean |
COCCOc1c(OC)cc(Cc2cnc(N)nc2N)cc1OC
|
| ZINC380804 ZINC | 1.000 | 230.3 Da LogP 1.24 TPSA 87.0 | ✓ Ro5 | ✓ Clean |
COc1ccc(Cc2cnc(N)nc2N)cc1
|
| ZINC5115792 ZINC | 1.000 | 230.3 Da LogP 1.24 TPSA 87.0 | ✓ Ro5 | ✓ Clean |
COc1cccc(Cc2cnc(N)nc2N)c1
|
| ZINC5824 ZINC | 1.000 | 339.2 Da LogP 2.01 TPSA 96.3 | ✓ Ro5 | ✓ Clean |
COc1cc(Cc2cnc(N)nc2N)cc(OC)c1Br
|
| ZINC6627681 ZINC | 1.000 | 290.3 Da LogP 1.26 TPSA 105.5 | ✓ Ro5 | ✓ Clean |
COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC
|
| 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(…
|
| ZINC238950253 ZINC | 0.913 | 744.4 Da LogP -2.90 TPSA 364.8 | 3 viol. | ✓ Clean |
NC(=O)c1ccc[n+]([C@@H]2O[C@H](CO[P@](=O)(O)O[P@…
|
| ZINC238950256 ZINC | 0.913 | 744.4 Da LogP -2.90 TPSA 364.8 | 3 viol. | ✓ Clean |
NC(=O)c1ccc[n+]([C@@H]2O[C@H](CO[P@](=O)(O)O[P@…
|
| ZINC238950259 ZINC | 0.913 | 744.4 Da LogP -2.90 TPSA 364.8 | 3 viol. | ✓ Clean |
NC(=O)c1ccc[n+]([C@@H]2O[C@H](CO[P@](=O)(O)O[P@…
|
| ZINC238950261 ZINC | 0.913 | 744.4 Da LogP -2.90 TPSA 364.8 | 3 viol. | ✓ Clean |
NC(=O)c1ccc[n+]([C@@H]2O[C@H](CO[P@](=O)(O)O[P@…
|
| ZINC3157274 ZINC | 0.892 | 258.3 Da LogP 2.02 TPSA 87.0 | ✓ Ro5 | ✓ Clean |
CCCOc1ccc(Cc2cnc(N)nc2N)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…
|
| 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…
|
| 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…
|
| ZINC13518650 ZINC | 0.837 | 418.2 Da LogP -2.31 TPSA 217.8 | 1 viol. | ✓ Clean |
Cc1cn([C@@H]2O[C@H](CO[P@@](=O)(O)OP(=O)(O)O)[C…
|
| ZINC13604299 ZINC | 0.825 | 439.5 Da LogP 0.14 TPSA 199.3 | ✓ Ro5 | ✓ Clean |
CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC…
|
| ZINC33494315 ZINC | 0.825 | 339.2 Da LogP 2.01 TPSA 96.3 | ✓ Ro5 | ✓ Clean |
COc1cc(Cc2cnc(N)nc2N)cc(Br)c1OC
|
| ZINC17418881 ZINC | 0.822 | 349.5 Da LogP 3.44 TPSA 80.0 | ✓ Ro5 | ✓ Clean |
CC1(C)N=C(N)N=C(N)N1c1cccc(CCCCc2ccccc2)c1
|
| ZINC28006201 ZINC | 0.821 | 304.4 Da LogP 1.65 TPSA 105.5 | ✓ Ro5 | ✓ Clean |
CCOc1c(OC)cc(Cc2cnc(N)nc2N)cc1OC
|
| ZINC28019914 ZINC | 0.814 | 319.4 Da LogP 0.59 TPSA 131.5 | ✓ Ro5 | ✓ Clean |
COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OCCN
|
| ZINC13284373 ZINC | 0.813 | 453.5 Da LogP 0.53 TPSA 199.3 | ✓ Ro5 | ✓ Clean |
CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC…
|
| ZINC5425469 ZINC | 0.813 | 200.2 Da LogP 1.23 TPSA 77.8 | ✓ Ro5 | ✓ Clean |
Nc1ncc(Cc2ccccc2)c(N)n1
|
| ZINC8627939 ZINC | 0.813 | 453.5 Da LogP 0.53 TPSA 199.3 | ✓ Ro5 | ✓ Clean |
CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@H](CCCC…
|
| ZINC24946 ZINC | 0.810 | 260.3 Da LogP 1.25 TPSA 96.3 | ✓ Ro5 | ✓ Clean |
COc1ccc(Cc2cnc(N)nc2N)cc1OC
|
| ZINC1701932 ZINC | 0.804 | 364.5 Da LogP 3.02 TPSA 106.0 | ✓ Ro5 | ✓ Clean |
CC1(C)N=C(N)N=C(N)N1c1cccc(CCCCc2cccc(N)c2)c1
|
| ZINC13519607 ZINC | 0.804 | 498.2 Da LogP -2.19 TPSA 264.4 | 2 viol. | ✓ Clean |
Cc1cn([C@@H]2O[C@H](CO[P@](=O)(O)O[P@](=O)(O)OP…
|
| ZINC31298140 ZINC | 0.804 | 498.2 Da LogP -2.19 TPSA 264.4 | 2 viol. | ✓ Clean |
Cc1cn([C@@H]2O[C@H](CO[P@@](=O)(O)O[P@@](=O)(O)…
|
| ZINC81168754 ZINC | 0.804 | 498.2 Da LogP -2.19 TPSA 264.4 | 2 viol. | ✓ Clean |
Cc1cn([C@@H]2O[C@H](CO[P@@](=O)(O)O[P@@](=O)(O)…
|
| ZINC81168756 ZINC | 0.804 | 498.2 Da LogP -2.19 TPSA 264.4 | 2 viol. | ✓ Clean |
Cc1cn([C@@H]2O[C@H](CO[P@@](=O)(O)O[P@@](=O)(O)…
|
| ZINC28019236 ZINC | 0.795 | 333.4 Da LogP 0.98 TPSA 131.5 | ✓ Ro5 | ✓ Clean |
COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OCCCN
|
| ZINC255970296 ZINC | 0.794 | 478.5 Da LogP 0.05 TPSA 226.7 | ✓ Ro5 | Alert |
CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC…
|
| ZINC289771 ZINC | 0.789 | 244.3 Da LogP 1.63 TPSA 87.0 | ✓ Ro5 | ✓ Clean |
CCOc1ccc(Cc2cnc(N)nc2N)cc1
|
| ZINC22062147 ZINC | 0.785 | 482.5 Da LogP 0.45 TPSA 188.5 | 1 viol. | ✓ Clean |
COC(=O)CC[C@H](NC(=O)c1ccc(N(C)Cc2cnc3nc(N)nc(N…
|
| ZINC15444060 ZINC | 0.780 | 316.3 Da LogP 2.47 TPSA 87.0 | ✓ Ro5 | ✓ Clean |
Nc1ncc(Cc2ccc(OC(F)(F)C(F)F)cc2)c(N)n1
|
| ZINC1678412 ZINC | 0.773 | 484.5 Da LogP -0.37 TPSA 230.8 | 2 viol. | ✓ Clean |
Nc1nc(N)c2nc(CN(CCO)c3ccc(C(=O)N[C@@H](CCC(=O)O…
|
| ZINC17000503 ZINC | 0.773 | 484.5 Da LogP -0.37 TPSA 230.8 | 2 viol. | ✓ Clean |
Nc1nc(N)c2nc(CN(CCO)c3ccc(C(=O)N[C@H](CCC(=O)O)…
|
| ZINC13985942 ZINC | 0.771 | 366.4 Da LogP 2.83 TPSA 105.5 | ✓ Ro5 | ✓ Clean |
COc1ccc(COc2ccc(Cc3cnc(N)nc3N)cc2OC)cc1
|
| ZINC1722686 ZINC | 0.769 | 490.4 Da LogP 0.55 TPSA 210.5 | ✓ Ro5 | ✓ Clean |
CN(Cc1cnc2nc(N)nc(N)c2n1)c1c(F)cc(C(=O)N[C@@H](…
|
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
CHEMBL286400
ChEMBL
CHEMBL14001
ChEMBL
CHEMBL31713
ChEMBL
CHEMBL31887
ChEMBL
CHEMBL418347
ChEMBL
CHEMBL31924
ChEMBL
CHEMBL274430
ChEMBL
CHEMBL13673
ChEMBL
CHEMBL418293
ChEMBL
CHEMBL418492
ChEMBL
CHEMBL60827
ChEMBL
CHEMBL13820
ChEMBL
CHEMBL278345
ChEMBL
CHEMBL300545
ChEMBL
CHEMBL14002
ChEMBL
CHEMBL30938
ChEMBL
CHEMBL23609
ChEMBL
CHEMBL418763
ChEMBL
CHEMBL31891
ChEMBL
CHEMBL13877
ChEMBL
CHEMBL59416
ChEMBL
CHEMBL13796
ChEMBL
CO4
ChEMBL
CHEMBL23338
ChEMBL
CHEMBL3828485
ChEMBL
U06
ChEMBL
CHEMBL60069
ChEMBL
CHEMBL33697
ChEMBL
CP6
ChEMBL
CHEMBL117105
ChEMBL
CHEMBL119302
ChEMBL
CHEMBL331292
ChEMBL
CHEMBL118649
ChEMBL
CHEMBL117584
ChEMBL
CHEMBL323889
ChEMBL
CHEMBL30999
ChEMBL
CHEMBL58550
ChEMBL
CHEMBL23746
ChEMBL
CHEMBL282022
ChEMBL
CHEMBL3828581
ChEMBL
CHEMBL13908
ChEMBL
CHEMBL3827326
ChEMBL
CHEMBL3827086
ChEMBL
CHEMBL321942
ChEMBL
CHEMBL104369
ChEMBL
CHEMBL20587
ChEMBL
CHEMBL14201
ChEMBL
CHEMBL119640
ChEMBL
CHEMBL322001
ChEMBL
CHEMBL113816
ChEMBL
CHEMBL116183
ChEMBL
CHEMBL105006
ChEMBL
CHEMBL56719
ChEMBL
CHEMBL3827760
ChEMBL
CHEMBL333696
ChEMBL
CHEMBL119068
ChEMBL
CHEMBL20224
ChEMBL
CHEMBL171639
ChEMBL
CHEMBL56282
ChEMBL
CHEMBL105283
ChEMBL
CHEMBL118262
ChEMBL
CHEMBL172805
ChEMBL
CHEMBL369211
ChEMBL
CHEMBL31249
ChEMBL
CHEMBL117390
ChEMBL
CHEMBL32039
ChEMBL
CHEMBL176489
ChEMBL
CHEMBL18925
ChEMBL
CHEMBL284821
ChEMBL
CHEMBL320596
ChEMBL
CHEMBL427305
ChEMBL
CHEMBL60486
ChEMBL
CHEMBL114354
ChEMBL
CHEMBL3828291
ChEMBL
CHEMBL3828724
ChEMBL
5DR
ChEMBL
CHEMBL25888
ChEMBL
CHEMBL423434
ChEMBL
PRD
ChEMBL
CHEMBL332543
ChEMBL
CHEMBL301236
ChEMBL
CHEMBL119
ChEMBL
CHEMBL134561
ChEMBL
CHEMBL23532
ChEMBL
CHEMBL263732
ChEMBL
CHEMBL170172
ChEMBL
CHEMBL412659
ChEMBL
CHEMBL57787
ChEMBL
CHEMBL1724189
ChEMBL
CHEMBL282044
ChEMBL
CHEMBL367061
ChEMBL
CHEMBL57318
ChEMBL
COG
ChEMBL
CHEMBL173641
ChEMBL
CHEMBL117750
ChEMBL
CHEMBL59946
ChEMBL
CHEMBL303075
ChEMBL
CHEMBL56318
ChEMBL
CHEMBL142741
ChEMBL
CHEMBL318078