Protein target profile
VK055_5117
2,3-dihydroxybenzoate-AMP ligase
Length
525
Pocket druggability
0.932
Metabolic reactions
1
Chokepoint
No
Direct ligand evidence
0
139 total records
Functional annotation
0 EC
1 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
Risks to review
Human similarity
Top human hit identity: 36.076%. This target also has a predicted binding pocket (FPocket 0.93) — check the ligand evidence before deprioritizing on off-target risk alone.
Microbiome similarity
14 of 4744 screened genomes (0.3%) have a significant similarity hit. This target also has a predicted binding pocket (FPocket 0.93) — check the ligand evidence before deprioritizing on off-target risk alone.
Mixed conservation
Core/accessory calls are not fully concordant.
Best pocket may be a modeling artifact
FPocket selected-pocket score 0.93, 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 (%)
- 36.076 Lower values reduce human off-target concern.
- Human E-value
- 1.3e-17
- Gut microbiome similarity
- 0.3% of screened genomes Lower prevalence suggests narrower overlap with the screened gut microbiome.
Essentiality
- Essential (DEG)
- Y
- DEG identity (%)
- 45.328 Higher values support similarity to known essential genes.
- DEG E-value
- 1.86e-133 Smaller values mean stronger essential-gene similarity.
Localization
- Localization
- CytoplasmicMembrane
Structure confidence
- ColabFold pLDDT
- 92.16 0-100 confidence; >70 supports local structural interpretation.
Binding-site evidence
AlphaFold DB / UniProt modelThe selected pocket score is the FPocket value used for ranking after applying the curated structure priority. It estimates small-molecule pocket quality; it is not experimental binding evidence. The 3D viewer may show a different loaded structure, so visible pockets can differ.
FPocket
0.932
P2Rank
0.983
ColabFold model
Core conservation
Accessory gene
Gut microbiome
14 / 4744
genomes with a hit
Cross-references
External database identifiers for this protein, its structures, ligands, and metabolic reactions.
Sequence
Chemistry
ChEMBL
CHEMBL608841
ChEMBL
CHEMBL611772
ChEMBL
CHEMBL611766
ChEMBL
CHEMBL611777
ChEMBL
CHEMBL612049
ChEMBL
CHEMBL612048
ChEMBL
CHEMBL611785
ChEMBL
CHEMBL609105
ChEMBL
CHEMBL612052
ChEMBL
CHEMBL608839
ChEMBL
CHEMBL611782
ChEMBL
CHEMBL611784
ChEMBL
CHEMBL611775
ChEMBL
CHEMBL609101
ChEMBL
CHEMBL611780
ChEMBL
CHEMBL612041
ChEMBL
CHEMBL611774
ChEMBL
CHEMBL5430701
ChEMBL
CHEMBL611771
ChEMBL
CHEMBL608842
ChEMBL
CHEMBL611767
ChEMBL
CHEMBL611783
ChEMBL
CHEMBL456074
ChEMBL
CHEMBL371502
ChEMBL
CHEMBL612040
ChEMBL
CHEMBL612037
ChEMBL
CHEMBL1627105
ChEMBL
CHEMBL608843
ChEMBL
CHEMBL609100
ChEMBL
CHEMBL612057
ChEMBL
CHEMBL518346
ChEMBL
CHEMBL608840
ChEMBL
CHEMBL612053
ChEMBL
CHEMBL612051
ChEMBL
CHEMBL218023
ChEMBL
CHEMBL609107
ChEMBL
CHEMBL612044
ChEMBL
CHEMBL611789
ChEMBL
CHEMBL608838
ChEMBL
CHEMBL609103
ChEMBL
CHEMBL609108
ChEMBL
CHEMBL611786
ChEMBL
CHEMBL387162
ChEMBL
CHEMBL611776
ChEMBL
CHEMBL612022
ChEMBL
CHEMBL612056
ChEMBL
CHEMBL218683
ChEMBL
CHEMBL609097
ChEMBL
CHEMBL516501
ChEMBL
CHEMBL608844
ChEMBL
CHEMBL612042
ChEMBL
CHEMBL612046
ChEMBL
CHEMBL220160
ChEMBL
CHEMBL461568
ChEMBL
CHEMBL1162040
ChEMBL
CHEMBL4299745
ChEMBL
CHEMBL1162033
ChEMBL
CHEMBL1162035
ChEMBL
CHEMBL1162037
ChEMBL
CHEMBL4299747
ChEMBL
CHEMBL4299749
ChEMBL
CHEMBL1162034
ChEMBL
CHEMBL1162036
ChEMBL
CHEMBL4299748
ChEMBL
CHEMBL608845
ChEMBL
CHEMBL1162030
ChEMBL
CHEMBL1162039
ChEMBL
CHEMBL447500
ChEMBL
CHEMBL1162032
ChEMBL
CHEMBL385125
ChEMBL
CHEMBL611788
ChEMBL
CHEMBL438072
ChEMBL
CHEMBL4168282
ChEMBL
CHEMBL459679
ChEMBL
CHEMBL1162041
ChEMBL
CHEMBL1162045
ChEMBL
CHEMBL611769
ChEMBL
CHEMBL612058
ChEMBL
CHEMBL437891
ChEMBL
CHEMBL609098
ChEMBL
CHEMBL611787
ChEMBL
CHEMBL384655
Pathways
Sequence
Primary amino-acid sequence viewer.
MNSSFESLIEQYPLPIAEQLRHWAARYASRIAVVDAKGSLTYSALDAQVDELAAGLSSLGLCSGEHVIVQLPNDNAFVTLLFALLRLGVIPVLAMPSQRALDIDALIELAQPVAYVIHGENHAELARQMAHKHACLRHVLVAGETVSDDFTPLFSLHGERQAWPQPDVSATALLLLSGGTTGTPKLIPRRHADYSYNFSASAELCGISQQSVYLAVLPVAHNFPLACPGILGTLACGGKVVLTDSASCDEVMPLIAQERVTHVALVPALAQLWVQAREWEDSDLSSLRVIQAGGARLDPTLAEQVIATFDCTLQQVFGMAEGLLCFTRLDDPHATILHSQGRPLSPLDEIRIVDQDENDVAPGETGQLLTRGPYTISGYYRAPAHNAQAFTAQGFYRTGDNVRLDEVGNLHVEGRIKEQINRAGEKIAAAEVESALLRLAEVQDCAVVAAPDTLLGERICAFIIAQQVPTDYQQLRQQLTRMGLSAWKIPDQIEFLDHWPLTAVGKIDKKRLTALAVDRYRHSAQ
Functional annotations
Enzyme classification and Gene Ontology terms linked to this protein.
1 GO
Gene Ontology (GO)
1- GO:0016878 Catalysis of the joining of an acid and a thiol via a carbon-sulfur bond, with the concomitant hydrolysis of the diphosphate bond in ATP or a similar triphosphate.
Sequence domains and features
Domain and signature matches imported from InterPro and related databases.
18 records
Show feature table
| Start | End | DB | Term | Name |
|---|---|---|---|---|
| 13 | 166 | FunFam | G3DSA:3.40.50.980:FF:000004 | 2,3-dihydroxybenzoate-AMP ligase |
| 341 | 415 | FunFam | G3DSA:2.30.38.10:FF:000003 | Vibriobactin-specific 2,3-dihydroxybenzoate-AMP ligase |
| 431 | 506 | Pfam | PF13193 | AMP-binding enzyme C-terminal domain |
| 431 | 506 | InterPro | IPR025110 | AMP-binding enzyme, C-terminal domain |
| 417 | 520 | FunFam | G3DSA:3.30.300.30:FF:000008 | 2,3-dihydroxybenzoate-AMP ligase |
| 168 | 340 | FunFam | G3DSA:3.40.50.980:FF:000003 | Vibriobactin-specific 2,3-dihydroxybenzoate-AMP ligase |
| 4 | 512 | CDD | cd05920 | 23DHB-AMP_lg |
| 15 | 166 | Gene3D | G3DSA:3.40.50.980 | - |
| 341 | 415 | Gene3D | G3DSA:2.30.38.10 | Luciferase; Domain 3 |
| 169 | 340 | Gene3D | G3DSA:3.40.50.980 | - |
| 417 | 522 | Gene3D | G3DSA:3.30.300.30 | - |
| 417 | 522 | InterPro | IPR045851 | AMP-binding enzyme, C-terminal domain superfamily |
| 174 | 185 | ProSitePatterns | PS00455 | Putative AMP-binding domain signature. |
| 174 | 185 | InterPro | IPR020845 | AMP-binding, conserved site |
| 21 | 422 | Pfam | PF00501 | AMP-binding enzyme |
| 21 | 422 | InterPro | IPR000873 | AMP-dependent synthetase/ligase domain |
| 10 | 518 | SUPERFAMILY | SSF56801 | Acetyl-CoA synthetase-like |
| 10 | 517 | PANTHER | PTHR43767 | LONG-CHAIN-FATTY-ACID--COA LIGASE |
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 · FPocket
Druggability: high ≥ 0.7 · medium 0.4–0.69 · low < 0.4
Site 1
FPocket #1
0.932
Likely same site as P2Rank 1
1.6 Å
48 shared residues
94% of smaller site
Unusual size
Show in viewer
Surrounding area
Binding pockets · P2Rank
Probability: high ≥ 0.5 · medium 0.2–0.49 · low < 0.2
Site 1
P2Rank #1
0.983
Likely same site as FPocket 1
1.6 Å
48 shared residues
94% of smaller site
Show in viewer
Surrounding area
Site 2
P2Rank #2
0.11
Surrounding area
Site 3
P2Rank #3
0.11
Surrounding area
Site 4
P2Rank #4
0.054
Surrounding area
Site 5
P2Rank #5
0.01
Surrounding area
Binding pockets · FPocket
Druggability: high ≥ 0.7 · medium 0.4–0.69 · low < 0.4
Site 1
FPocket #1
0.807
Likely same site as P2Rank 1
7.0 Å
17 shared residues
85% of smaller site
Show in viewer
Surrounding area
Site 2
FPocket #2
0.257
Likely same site as P2Rank 1
7.8 Å
18 shared residues
100% of smaller site
Show in viewer
Surrounding area
Binding pockets · P2Rank
Probability: high ≥ 0.5 · medium 0.2–0.49 · low < 0.2
Site 1
P2Rank #1
0.964
Likely same site as FPocket 1
7.0 Å
17 shared residues
85% of smaller site
Show in viewer
Surrounding area
Site 2
P2Rank #2
0.322
Surrounding area
Site 3
P2Rank #3
0.04
Surrounding area
Site 4
P2Rank #4
0.027
Surrounding area
Site 5
P2Rank #5
0.005
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_A0A0H3GSA9
|
AlphaFold DB | — | — | full sequence | — | Viewing |
|
ColabFold
VK055_5117
|
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.
139 records
Chemistry signal
Structural and bioactivity evidence are both available for this target.
Direct evidence
0
same-protein records
Transferred evidence
89
records from similar proteins
Structural ligands
7
0 loaded crystals
Measured bioactivity
82
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 |
|---|---|---|---|---|---|---|
| B5M RCSB PDB | A0A140DJY3 | 481.4 Da LogP 0.02 TPSA 212.4 | 1 viol. | ✓ Clean |
Cc1cccc(c1C(=O)OP(=O)(O)OC[C@H]2[C@H]([C@H]([C@…
|
|
| B5V RCSB PDB | A0A140DJY3 | 467.3 Da LogP -0.29 TPSA 212.4 | 1 viol. | ✓ Clean |
c1ccc(c(c1)C(=O)OP(=O)(O)OC[C@H]2[C@H]([C@H]([C…
|
|
| B5Y RCSB PDB | A0A140DJY3 | 481.4 Da LogP 0.02 TPSA 212.4 | 1 viol. | ✓ Clean |
Cc1ccc(c(c1)C(=O)OP(=O)(O)OC[C@H]2[C@H]([C@H]([…
|
|
| DBH RCSB PDB | P40871 | 154.1 Da LogP 0.80 TPSA 77.8 | ✓ Ro5 | Alert |
c1cc(c(c(c1)O)O)C(=O)O
|
|
| J2J RCSB PDB | Q47NR5 | 483.3 Da LogP -0.59 TPSA 232.6 | 2 viol. | Alert |
c1cc(c(c(c1)O)O)C(=O)OP(=O)(O)OC[C@@H]2[C@H]([C…
|
|
| OOB RCSB PDB | A0A140DJY3 | 451.3 Da LogP 0.00 TPSA 192.1 | 1 viol. | ✓ Clean |
c1ccc(cc1)C(=O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C…
|
|
| SAL RCSB PDB | A0A140DJY3 | 138.1 Da LogP 1.09 TPSA 57.5 | ✓ Ro5 | ✓ Clean |
c1ccc(c(c1)C(=O)O)O
|
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 |
|---|---|---|---|---|---|---|
| CHEMBL608841 ChEMBL | P71716 | 9.57 ~0.3 nM | 643.7 Da LogP 1.44 TPSA 215.2 | 2 viol. | ✓ Clean |
CCN(CC)CC.Nc1nc(-c2ccccc2)nc2c1ncn2[C@@H]1O[C@H…
|
| CHEMBL611772 ChEMBL | P71716 | 9.54 ~0.3 nM | 718.8 Da LogP 1.48 TPSA 246.0 | 2 viol. | ✓ Clean |
CCCCCCc1cn(-c2nc(N)c3ncn([C@@H]4O[C@H](COS(=O)(…
|
| CHEMBL611766 ChEMBL | P71716 | 9.49 ~0.3 nM | 716.8 Da LogP 1.40 TPSA 246.0 | 2 viol. | ✓ Clean |
CCN(CC)CC.Nc1nc(-n2cc(C3CCCCC3)nn2)nc2c1ncn2[C@…
|
| CHEMBL611777 ChEMBL | P71716 | 9.40 ~0.4 nM | 667.7 Da LogP 1.17 TPSA 215.2 | 2 viol. | ✓ Clean |
CCN(CC)CC.Nc1nc(C#Cc2ccccc2)nc2c1ncn2[C@@H]1O[C…
|
| CHEMBL612049 ChEMBL | P71716 | 9.39 ~0.4 nM | 732.9 Da LogP 1.87 TPSA 246.0 | 2 viol. | ✓ Clean |
CCCCCCCc1cn(-c2nc(N)c3ncn([C@@H]4O[C@H](COS(=O)…
|
| CHEMBL612048 ChEMBL | P71716 | 9.34 ~0.5 nM | 674.7 Da LogP 0.23 TPSA 246.0 | 2 viol. | ✓ Clean |
CCN(CC)CC.Nc1nc(-n2cc(C3CC3)nn2)nc2c1ncn2[C@@H]…
|
| CHEMBL611785 ChEMBL | P71716 | 9.32 ~0.5 nM | 724.8 Da LogP 1.33 TPSA 246.0 | 2 viol. | ✓ Clean |
CCN(CC)CC.Cc1ccc(-c2cn(-c3nc(N)c4ncn([C@@H]5O[C…
|
| CHEMBL609105 ChEMBL | P71716 | 9.27 ~0.5 nM | 702.8 Da LogP 1.01 TPSA 246.0 | 2 viol. | ✓ Clean |
CCN(CC)CC.Nc1nc(-n2cc(C3CCCC3)nn2)nc2c1ncn2[C@@…
|
| CHEMBL612052 ChEMBL | P71716 | 9.24 ~0.6 nM | 726.8 Da LogP 0.73 TPSA 266.2 | 3 viol. | ✓ Clean |
CCN(CC)CC.Nc1nc(-n2cc(-c3cccc(O)c3)nn2)nc2c1ncn…
|
| CHEMBL608839 ChEMBL | P71716 | 9.23 ~0.6 nM | 724.8 Da LogP 1.33 TPSA 246.0 | 2 viol. | ✓ Clean |
CCN(CC)CC.Cc1ccccc1-c1cn(-c2nc(N)c3ncn([C@@H]4O…
|
| CHEMBL611782 ChEMBL | P71716 | 9.21 ~0.6 nM | 726.8 Da LogP 0.73 TPSA 266.2 | 3 viol. | ✓ Clean |
CCN(CC)CC.Nc1nc(-n2cc(-c3ccc(O)cc3)nn2)nc2c1ncn…
|
| CHEMBL611784 ChEMBL | P71716 | 9.21 ~0.6 nM | 704.8 Da LogP 1.09 TPSA 246.0 | 2 viol. | ✓ Clean |
CCCCCc1cn(-c2nc(N)c3ncn([C@@H]4O[C@H](COS(=O)(=…
|
| CHEMBL611775 ChEMBL | P71716 | 9.20 ~0.6 nM | 725.8 Da LogP 0.60 TPSA 272.0 | 3 viol. | ✓ Clean |
CCN(CC)CC.Nc1cccc(-c2cn(-c3nc(N)c4ncn([C@@H]5O[…
|
| CHEMBL609101 ChEMBL | P71716 | 9.11 ~0.8 nM | 725.8 Da LogP 0.60 TPSA 272.0 | 3 viol. | ✓ Clean |
CCN(CC)CC.Nc1ccccc1-c1cn(-c2nc(N)c3ncn([C@@H]4O…
|
| CHEMBL611780 ChEMBL | P71716 | 9.07 ~0.9 nM | 711.8 Da LogP 0.42 TPSA 258.8 | 2 viol. | ✓ Clean |
CCN(CC)CC.Nc1nc(-n2cc(-c3cccnc3)nn2)nc2c1ncn2[C…
|
| CHEMBL612041 ChEMBL | P71716 | 9.06 ~0.9 nM | 725.8 Da LogP 0.60 TPSA 272.0 | 3 viol. | ✓ Clean |
CCN(CC)CC.Nc1ccc(-c2cn(-c3nc(N)c4ncn([C@@H]5O[C…
|
| CHEMBL611774 ChEMBL | P71716 | 9.05 ~0.9 nM | 664.7 Da LogP -1.15 TPSA 266.2 | 3 viol. | ✓ Clean |
CCN(CC)CC.Nc1nc(-n2cc(CO)nn2)nc2c1ncn2[C@@H]1O[…
|
| CHEMBL5430701 ChEMBL | P71716 | 9.03 ~0.9 nM | 756.8 Da LogP 1.75 TPSA 270.2 | 3 viol. | ✓ Clean |
C#CCCC(=O)Nc1ccc(C(=O)c2ccc(Nc3nc(N)c4ncn([C@@H…
|
| CHEMBL611771 ChEMBL | P71716 | 9.03 ~0.9 nM | 658.7 Da LogP 1.52 TPSA 227.3 | 3 viol. | ✓ Clean |
CCN(CC)CC.Nc1nc(Nc2ccccc2)nc2c1ncn2[C@@H]1O[C@H…
|
| CHEMBL608842 ChEMBL | P71716 | 9.02 ~1.0 nM | 724.8 Da LogP 1.33 TPSA 246.0 | 2 viol. | ✓ Clean |
CCN(CC)CC.Cc1cccc(-c2cn(-c3nc(N)c4ncn([C@@H]5O[…
|
| CHEMBL611767 ChEMBL | P71716 | 9.02 ~1.0 nM | 690.8 Da LogP 0.65 TPSA 246.0 | 2 viol. | ✓ Clean |
CC(C)(C)c1cn(-c2nc(N)c3ncn([C@@H]4O[C@H](COS(=O…
|
| CHEMBL611783 ChEMBL | P71716 | 9.02 ~1.0 nM | 711.8 Da LogP 0.42 TPSA 258.8 | 2 viol. | ✓ Clean |
CCN(CC)CC.Nc1nc(-n2cc(-c3ccccn3)nn2)nc2c1ncn2[C…
|
| CHEMBL456074 ChEMBL | P71716 | 9.00 ~1.0 nM | 640.6 Da LogP -0.45 TPSA 214.1 | 2 viol. | ✓ Clean |
Nc1nc(-c2ccc(-c3ccccc3)cc2)nc2c1ncn2[C@@H]1O[C@…
|
| CHEMBL371502 ChEMBL | Q56950 | 8.97 ~1.1 nM | 466.4 Da LogP -1.58 TPSA 212.0 | 1 viol. | ✓ Clean |
Nc1ncnc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)NC(=O)c2…
|
| CHEMBL612040 ChEMBL | P71716 | 8.95 ~1.1 nM | 726.8 Da LogP 0.73 TPSA 266.2 | 3 viol. | ✓ Clean |
CCN(CC)CC.Nc1nc(-n2cc(-c3ccccc3O)nn2)nc2c1ncn2[…
|
| CHEMBL612037 ChEMBL | P71716 | 8.89 ~1.3 nM | 746.9 Da LogP 2.26 TPSA 246.0 | 2 viol. | ✓ Clean |
CCCCCCCCc1cn(-c2nc(N)c3ncn([C@@H]4O[C@H](COS(=O…
|
| CHEMBL1627105 ChEMBL | P71716 | 8.85 ~1.4 nM | 640.6 Da LogP -0.45 TPSA 214.1 | 2 viol. | ✓ Clean |
Nc1nc(-c2cccc(-c3ccccc3)c2)nc2c1ncn2[C@@H]1O[C@…
|
| CHEMBL608843 ChEMBL | P71716 | 8.85 ~1.4 nM | 690.8 Da LogP 0.55 TPSA 246.0 | 2 viol. | ✓ Clean |
CC(C)Cc1cn(-c2nc(N)c3ncn([C@@H]4O[C@H](COS(=O)(…
|
| CHEMBL609100 ChEMBL | P71716 | 8.83 ~1.5 nM | 711.8 Da LogP 0.42 TPSA 258.8 | 2 viol. | ✓ Clean |
CCN(CC)CC.Nc1nc(-n2cc(-c3ccncc3)nn2)nc2c1ncn2[C…
|
| CHEMBL612057 ChEMBL | P71716 | 8.82 ~1.5 nM | 714.8 Da LogP 1.31 TPSA 246.0 | 2 viol. | ✓ Clean |
CCN(CC)CC.Nc1nc(-n2cc(C3=CCCCC3)nn2)nc2c1ncn2[C…
|
| CHEMBL518346 ChEMBL | P71716 | 8.80 ~1.6 nM | 502.4 Da LogP -3.33 TPSA 200.1 | 2 viol. | ✓ Clean |
CNc1ncnc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)[N-]C(=…
|
| CHEMBL608840 ChEMBL | P71716 | 8.80 ~1.6 nM | 676.8 Da LogP 0.31 TPSA 246.0 | 2 viol. | ✓ Clean |
CCCc1cn(-c2nc(N)c3ncn([C@@H]4O[C@H](COS(=O)(=O)…
|
| CHEMBL612053 ChEMBL | P71716 | 8.73 ~1.9 nM | 607.7 Da LogP 0.76 TPSA 201.3 | 2 viol. | ✓ Clean |
CCN(CC)CC.O=C(NS(=O)(=O)OC[C@H]1O[C@@H](n2cnc3c…
|
| CHEMBL612051 ChEMBL | P71716 | 8.72 ~1.9 nM | 690.8 Da LogP 0.70 TPSA 246.0 | 2 viol. | ✓ Clean |
CCCCc1cn(-c2nc(N)c3ncn([C@@H]4O[C@H](COS(=O)(=O…
|
| CHEMBL218023 ChEMBL | P71716 | 8.64 ~2.3 nM | 464.5 Da LogP -0.91 TPSA 202.8 | 1 viol. | ✓ Clean |
Nc1ncnc2ncn([C@@H]3C[C@H](COS(=O)(=O)NC(=O)c4cc…
|
| CHEMBL609107 ChEMBL | P71716 | 8.64 ~2.3 nM | 565.7 Da LogP 0.44 TPSA 206.0 | 2 viol. | ✓ Clean |
CCN(CC)CC.Nc1ncnc2c1ncn2[C@@H]1C[C@H](COS(=O)(=…
|
| CHEMBL612044 ChEMBL | P71716 | 8.58 ~2.6 nM | 803.0 Da LogP 3.82 TPSA 246.0 | 2 viol. | ✓ Clean |
CCCCCCCCCCCCc1cn(-c2nc(N)c3ncn([C@@H]4O[C@H](CO…
|
| CHEMBL611789 ChEMBL | P71716 | 8.52 ~3.0 nM | 693.5 Da LogP 0.38 TPSA 215.2 | 2 viol. | ✓ Clean |
CCN(CC)CC.Nc1nc(I)nc2c1ncn2[C@@H]1O[C@H](COS(=O…
|
| CHEMBL608838 ChEMBL | P71716 | 8.50 ~3.2 nM | 692.7 Da LogP -0.86 TPSA 272.3 | 2 viol. | ✓ Clean |
CCN(CC)CC.COC(=O)c1cn(-c2nc(N)c3ncn([C@@H]4O[C@…
|
| CHEMBL609103 ChEMBL | P71716 | 8.50 ~3.2 nM | 706.7 Da LogP -0.47 TPSA 272.3 | 2 viol. | ✓ Clean |
CCN(CC)CC.CCOC(=O)c1cn(-c2nc(N)c3ncn([C@@H]4O[C…
|
| CHEMBL609108 ChEMBL | P71716 | 8.50 ~3.2 nM | 551.6 Da LogP 0.80 TPSA 195.0 | 2 viol. | ✓ Clean |
CCN(CC)CC.Nc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](C…
|
| CHEMBL611786 ChEMBL | P71716 | 8.50 ~3.2 nM | 551.6 Da LogP 0.80 TPSA 195.0 | 2 viol. | ✓ Clean |
CCN(CC)CC.Nc1ncnc2c1ncn2[C@@H]1O[C@H](COS(=O)(=…
|
| CHEMBL387162 ChEMBL | P71716 | 8.49 ~3.2 nM | 450.4 Da LogP -0.55 TPSA 191.8 | 1 viol. | ✓ Clean |
Nc1ncnc2ncn([C@@H]3O[C@H](COS(=O)(=O)NC(=O)c4cc…
|
| CHEMBL611776 ChEMBL | P71716 | 8.49 ~3.2 nM | 710.8 Da LogP 1.02 TPSA 246.0 | 2 viol. | ✓ Clean |
CCN(CC)CC.Nc1nc(-n2cc(-c3ccccc3)nn2)nc2c1ncn2[C…
|
| CHEMBL612022 ChEMBL | P71716 | 8.46 ~3.5 nM | 551.6 Da LogP 0.80 TPSA 195.0 | 2 viol. | ✓ Clean |
CCN(CC)CC.Nc1ncnc2ncn([C@H]3C[C@H](O)[C@@H](COS…
|
| CHEMBL612056 ChEMBL | P71716 | 8.46 ~3.5 nM | 609.7 Da LogP 1.01 TPSA 201.3 | 2 viol. | ✓ Clean |
CCCNc1ncnc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)NC(=O…
|
| CHEMBL218683 ChEMBL | P71716 | 8.43 ~3.7 nM | 465.4 Da LogP -2.00 TPSA 214.8 | 2 viol. | ✓ Clean |
Nc1ncnc2ncn([C@@H]3O[C@H](CNS(=O)(=O)NC(=O)c4cc…
|
| CHEMBL609097 ChEMBL | P71716 | 8.42 ~3.8 nM | 566.6 Da LogP -0.65 TPSA 218.0 | 3 viol. | ✓ Clean |
CCN(CC)CC.Nc1ncnc2c1ncn2[C@@H]1O[C@H](CNS(=O)(=…
|
| CHEMBL516501 ChEMBL | P71716 | 8.36 ~4.4 nM | 516.5 Da LogP -2.94 TPSA 200.1 | 2 viol. | ✓ Clean |
CCNc1ncnc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)[N-]C(…
|
| CHEMBL608844 ChEMBL | P71716 | 8.30 ~5.0 nM | 567.6 Da LogP -0.23 TPSA 215.2 | 2 viol. | ✓ Clean |
CCN(CC)CC.Nc1ncnc2c1ncn2[C@@H]1O[C@H](COS(=O)(=…
|
| CHEMBL612042 ChEMBL | P71716 | 8.29 ~5.1 nM | 774.9 Da LogP 3.04 TPSA 246.0 | 2 viol. | ✓ Clean |
CCCCCCCCCCc1cn(-c2nc(N)c3ncn([C@@H]4O[C@H](COS(…
|
| CHEMBL612046 ChEMBL | P71716 | 8.29 ~5.1 nM | 608.6 Da LogP 0.71 TPSA 264.0 | 2 viol. | Alert |
CCN(CC)CC.[N-]=[N+]=Nc1nc(N)c2ncn([C@@H]3O[C@H]…
|
| CHEMBL220160 ChEMBL | P71716 | 8.18 ~6.6 nM | 466.4 Da LogP -1.58 TPSA 212.0 | 1 viol. | ✓ Clean |
Nc1ncnc2ncn([C@@H]3O[C@H](COS(=O)(=O)NC(=O)c4cc…
|
| CHEMBL461568 ChEMBL | P71716 | 8.15 ~7.1 nM | 530.5 Da LogP -2.55 TPSA 200.1 | 2 viol. | ✓ Clean |
CC(C)Nc1ncnc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)[N-…
|
| CHEMBL1162040 ChEMBL | P71716 | 8.14 ~7.2 nM | 484.4 Da LogP -1.44 TPSA 212.0 | 1 viol. | ✓ Clean |
Nc1ncnc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)NC(=O)c2…
|
| CHEMBL4299745 ChEMBL | P71716 | 7.94 ~11.5 nM | 593.6 Da LogP -0.27 TPSA 214.5 | 2 viol. | ✓ Clean |
CCN(CC)CC.Nc1ncnc2c1ncn2[C@@H]1O[C@H](CNS(=O)(=…
|
| CHEMBL1162033 ChEMBL | P71716 | 7.92 ~12.0 nM | 500.9 Da LogP -0.92 TPSA 212.0 | 2 viol. | ✓ Clean |
Nc1ncnc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)NC(=O)c2…
|
| CHEMBL1162035 ChEMBL | P71716 | 7.92 ~12.0 nM | 484.4 Da LogP -1.44 TPSA 212.0 | 1 viol. | ✓ Clean |
Nc1ncnc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)NC(=O)c2…
|
| CHEMBL1162037 ChEMBL | P71716 | 7.85 ~14.1 nM | 480.5 Da LogP -1.27 TPSA 212.0 | 1 viol. | ✓ Clean |
Cc1ccc(C(=O)NS(=O)(=O)OC[C@H]2O[C@@H](n3cnc4c(N…
|
| CHEMBL4299747 ChEMBL | P71716 | 7.85 ~14.1 nM | 611.6 Da LogP -0.13 TPSA 214.5 | 2 viol. | ✓ Clean |
CCN(CC)CC.Nc1ncnc2c1ncn2[C@@H]1O[C@H](CNS(=O)(=…
|
| CHEMBL4299749 ChEMBL | P71716 | 7.84 ~14.5 nM | 575.7 Da LogP -0.41 TPSA 214.5 | 2 viol. | ✓ Clean |
CCN(CC)CC.Nc1ncnc2c1ncn2[C@@H]1O[C@H](CNS(=O)(=…
|
| CHEMBL1162034 ChEMBL | P71716 | 7.70 ~20.0 nM | 500.9 Da LogP -0.92 TPSA 212.0 | 2 viol. | ✓ Clean |
Nc1ncnc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)NC(=O)c2…
|
| CHEMBL1162036 ChEMBL | P71716 | 7.68 ~20.9 nM | 545.3 Da LogP -0.81 TPSA 212.0 | 2 viol. | ✓ Clean |
Nc1ncnc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)NC(=O)c2…
|
| CHEMBL4299748 ChEMBL | P71716 | 7.68 ~20.9 nM | 593.6 Da LogP -0.27 TPSA 214.5 | 2 viol. | ✓ Clean |
CCN(CC)CC.Nc1ncnc2c1ncn2[C@@H]1O[C@H](CNS(=O)(=…
|
| CHEMBL608845 ChEMBL | P71716 | 7.61 ~24.5 nM | 566.6 Da LogP 0.38 TPSA 202.4 | 2 viol. | ✓ Clean |
CCN(CC)CC.Nc1ncnc2c1ccn2[C@@H]1O[C@H](COS(=O)(=…
|
| CHEMBL1162030 ChEMBL | P71716 | 7.42 ~38.0 nM | 468.4 Da LogP -1.14 TPSA 191.8 | 1 viol. | ✓ Clean |
Nc1ncnc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)NC(=O)c2…
|
| CHEMBL1162039 ChEMBL | P71716 | 7.40 ~39.8 nM | 481.4 Da LogP -1.99 TPSA 238.0 | 2 viol. | ✓ Clean |
Nc1ccc(C(=O)NS(=O)(=O)OC[C@H]2O[C@@H](n3cnc4c(N…
|
| CHEMBL447500 ChEMBL | P71716 | 7.33 ~46.8 nM | 640.6 Da LogP -0.45 TPSA 214.1 | 2 viol. | ✓ Clean |
Nc1nc(-c2ccccc2-c2ccccc2)nc2c1ncn2[C@@H]1O[C@H]…
|
| CHEMBL1162032 ChEMBL | P71716 | 7.21 ~61.7 nM | 500.9 Da LogP -0.92 TPSA 212.0 | 2 viol. | ✓ Clean |
Nc1ncnc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)NC(=O)c2…
|
| CHEMBL385125 ChEMBL | P71716 | 7.21 ~61.7 nM | 432.5 Da LogP 1.15 TPSA 162.3 | ✓ Ro5 | ✓ Clean |
Nc1ncnc2ncn([C@H]3CC[C@@H](COS(=O)(=O)NC(=O)c4c…
|
| CHEMBL611788 ChEMBL | P71716 | 7.21 ~61.7 nM | 533.7 Da LogP 2.49 TPSA 165.6 | 2 viol. | ✓ Clean |
CCN(CC)CC.Nc1ncnc2c1ncn2[C@H]1CC[C@@H](COS(=O)(…
|
| CHEMBL438072 ChEMBL | P71716 | 7.04 ~91.2 nM | 450.4 Da LogP -1.28 TPSA 191.8 | 1 viol. | ✓ Clean |
Nc1ncnc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)NC(=O)c2…
|
| CHEMBL4168282 ChEMBL | P71716 | 6.92 ~120.2 nM | 473.5 Da LogP -1.15 TPSA 198.3 | 1 viol. | ✓ Clean |
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CNS(=O)(=O)c2c[nH]c…
|
| CHEMBL459679 ChEMBL | P71716 | 6.91 ~123.0 nM | 542.5 Da LogP -2.40 TPSA 200.1 | 2 viol. | ✓ Clean |
O=C([N-]S(=O)(=O)OC[C@H]1O[C@@H](n2cnc3c(NC4CCC…
|
| CHEMBL1162041 ChEMBL | P71716 | 6.86 ~138.0 nM | 482.4 Da LogP -1.87 TPSA 232.2 | 2 viol. | Alert |
Nc1ncnc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)NC(=O)c2…
|
| CHEMBL1162045 ChEMBL | P71716 | 6.76 ~173.8 nM | 485.9 Da LogP -1.23 TPSA 204.7 | 1 viol. | ✓ Clean |
Nc1ncnc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)NC(=O)c2…
|
| CHEMBL611769 ChEMBL | P71716 | 6.42 ~380.2 nM | 595.7 Da LogP 0.26 TPSA 192.5 | 2 viol. | ✓ Clean |
CCN(CC)CC.CN(C)c1ncnc2c1ncn2[C@@H]1O[C@H](COS(=…
|
| CHEMBL612058 ChEMBL | P71716 | 6.40 ~398.1 nM | 553.6 Da LogP 0.13 TPSA 198.2 | 2 viol. | Alert |
CCN(CC)CC.Nc1ncnc2c1ncn2[C@@H]1O[C@H](COS(=O)(=…
|
| CHEMBL437891 ChEMBL | P71716 | 6.11 ~776.2 nM | 465.4 Da LogP -1.70 TPSA 217.8 | 1 viol. | ✓ Clean |
Nc1ccccc1C(=O)NS(=O)(=O)OC[C@H]1O[C@@H](n2cnc3c…
|
| CHEMBL609098 ChEMBL | P71716 | 6.10 ~794.3 nM | 568.6 Da LogP -0.52 TPSA 209.2 | 2 viol. | ✓ Clean |
CCN(CC)CC.O=C(NS(=O)(=O)OC[C@H]1O[C@@H](n2cnc3c…
|
| CHEMBL611787 ChEMBL | P71716 | 6.10 ~794.3 nM | 531.6 Da LogP 2.27 TPSA 165.6 | 2 viol. | ✓ Clean |
CCN(CC)CC.Nc1ncnc2c1ncn2[C@H]1C=C[C@@H](COS(=O)…
|
| CHEMBL384655 ChEMBL | P71716 | 6.08 ~831.8 nM | 430.4 Da LogP 0.92 TPSA 162.3 | ✓ Ro5 | ✓ Clean |
Nc1ncnc2ncn([C@H]3C=C[C@@H](COS(=O)(=O)NC(=O)c4…
|
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 |
|---|---|---|---|---|---|
| ZINC28567519 ZINC | 0.735 | 466.4 Da LogP -1.00 TPSA 215.5 | 1 viol. | ✓ Clean |
Nc1ncnc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)/N=C(\O)…
|
| ZINC14967098 ZINC | 0.727 | 403.4 Da LogP -3.64 TPSA 217.8 | 1 viol. | ✓ Clean |
NCC(=O)NS(=O)(=O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc…
|
| ZINC218033334 ZINC | 0.727 | 403.4 Da LogP -3.64 TPSA 217.8 | 1 viol. | ✓ Clean |
NCC(=O)NS(=O)(=O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc…
|
| ZINC218033425 ZINC | 0.727 | 403.4 Da LogP -3.64 TPSA 217.8 | 1 viol. | ✓ Clean |
NCC(=O)NS(=O)(=O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc…
|
| ZINC218033503 ZINC | 0.727 | 403.4 Da LogP -3.64 TPSA 217.8 | 1 viol. | ✓ Clean |
NCC(=O)NS(=O)(=O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc…
|
| ZINC12405780 ZINC | 0.694 | 346.3 Da LogP -2.75 TPSA 188.7 | 1 viol. | ✓ Clean |
Nc1ncnc2c1ncn2[C@@H]1O[C@H](COS(N)(=O)=O)[C@@H]…
|
| ZINC12502832 ZINC | 0.694 | 346.3 Da LogP -2.75 TPSA 188.7 | 1 viol. | ✓ Clean |
Nc1ncnc2c1ncn2[C@@H]1O[C@H](COS(N)(=O)=O)[C@@H]…
|
| ZINC79460727 ZINC | 0.694 | 346.3 Da LogP -2.75 TPSA 188.7 | 1 viol. | ✓ Clean |
Nc1ncnc2c1ncn2[C@@H]1O[C@H](COS(N)(=O)=O)[C@H](…
|
| ZINC79460732 ZINC | 0.694 | 346.3 Da LogP -2.75 TPSA 188.7 | 1 viol. | ✓ Clean |
Nc1ncnc2c1ncn2[C@@H]1O[C@H](COS(N)(=O)=O)[C@H](…
|
| ZINC1083817667 ZINC | 0.667 | 459.5 Da LogP -2.22 TPSA 217.8 | 1 viol. | ✓ Clean |
CC(C)C[C@@H](N)C(=O)NS(=O)(=O)OC[C@H]1O[C@@H](n…
|
| ZINC936069043 ZINC | 0.667 | 459.5 Da LogP -2.22 TPSA 217.8 | 1 viol. | ✓ Clean |
CC[C@@H](C)[C@@H](N)C(=O)NS(=O)(=O)OC[C@@H]1O[C…
|
| ZINC936069053 ZINC | 0.667 | 459.5 Da LogP -2.22 TPSA 217.8 | 1 viol. | ✓ Clean |
CC(C)C[C@@H](N)C(=O)NS(=O)(=O)OC[C@@H]1O[C@H](n…
|
| ZINC168710640 ZINC | 0.658 | 474.5 Da LogP -4.00 TPSA 260.9 | 2 viol. | ✓ Clean |
NC(=O)CC[C@H](N)C(=O)NS(=O)(=O)OC[C@H]1O[C@@H](…
|
| ZINC168710738 ZINC | 0.658 | 474.5 Da LogP -4.00 TPSA 260.9 | 2 viol. | ✓ Clean |
NC(=O)CC[C@H](N)C(=O)NS(=O)(=O)OC[C@H]1O[C@@H](…
|
| ZINC400143 ZINC | 0.652 | 214.2 Da LogP 2.76 TPSA 57.5 | ✓ Ro5 | ✓ Clean |
O=C(O)c1ccccc1-c1ccccc1O
|
| ZINC38392758 ZINC | 0.650 | 242.2 Da LogP 2.16 TPSA 74.6 | ✓ Ro5 | Alert |
O=C(C(=O)c1ccccc1O)c1ccccc1O
|
| ZINC404363 ZINC | 0.650 | 214.2 Da LogP 2.33 TPSA 57.5 | ✓ Ro5 | ✓ Clean |
O=C(c1ccccc1O)c1ccccc1O
|
| ZINC105146 ZINC | 0.619 | 242.2 Da LogP 2.75 TPSA 74.6 | ✓ Ro5 | ✓ Clean |
O=C(O)c1ccccc1-c1ccccc1C(=O)O
|
| ZINC1574270 ZINC | 0.606 | 421.4 Da LogP -0.26 TPSA 162.7 | 1 viol. | ✓ Clean |
Cc1ccc(S(=O)(=O)OC[C@@H]2O[C@H](n3cnc4c(N)ncnc4…
|
| ZINC3861767 ZINC | 0.606 | 421.4 Da LogP -0.26 TPSA 162.7 | 1 viol. | ✓ Clean |
Cc1ccc(S(=O)(=O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc4…
|
| ZINC2062 ZINC | 0.593 | 258.2 Da LogP 2.31 TPSA 83.8 | ✓ Ro5 | ✓ Clean |
O=C(Oc1ccccc1C(=O)O)c1ccccc1O
|
| ZINC13547650 ZINC | 0.591 | 309.3 Da LogP -1.41 TPSA 145.6 | ✓ Ro5 | ✓ Clean |
CC(=O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)…
|
| ZINC4823971 ZINC | 0.591 | 309.3 Da LogP -1.41 TPSA 145.6 | ✓ Ro5 | ✓ Clean |
CC(=O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@@H](O…
|
| ZINC4823975 ZINC | 0.591 | 309.3 Da LogP -1.41 TPSA 145.6 | ✓ Ro5 | ✓ Clean |
CC(=O)OC[C@@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@@H](…
|
| ZINC4823980 ZINC | 0.591 | 309.3 Da LogP -1.41 TPSA 145.6 | ✓ Ro5 | ✓ Clean |
CC(=O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@@H](O…
|
| ZINC4823984 ZINC | 0.591 | 309.3 Da LogP -1.41 TPSA 145.6 | ✓ Ro5 | ✓ Clean |
CC(=O)OC[C@@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@@H](…
|
| ZINC82369423 ZINC | 0.583 | 217.0 Da LogP 1.85 TPSA 57.5 | ✓ Ro5 | ✓ Clean |
O=C(O)c1cccc(O)c1Br
|
| ZINC95713705 ZINC | 0.583 | 264.0 Da LogP 1.70 TPSA 57.5 | ✓ Ro5 | ✓ Clean |
O=C(O)c1cccc(O)c1I
|
| ZINC105372833 ZINC | 0.582 | 345.3 Da LogP -1.93 TPSA 197.6 | ✓ Ro5 | ✓ Clean |
Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(N)(N)=O)[C@H](O…
|
| ZINC105372837 ZINC | 0.582 | 345.3 Da LogP -1.93 TPSA 197.6 | ✓ Ro5 | ✓ Clean |
Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(N)(N)=O)[C@H](O…
|
| ZINC13518964 ZINC | 0.582 | 347.2 Da LogP -1.86 TPSA 186.1 | ✓ Ro5 | ✓ Clean |
Nc1ncnc2c1ncn2[C@@H]1O[C@@H](COP(=O)(O)O)[C@H](…
|
| ZINC1532515 ZINC | 0.582 | 347.2 Da LogP -1.86 TPSA 186.1 | ✓ Ro5 | ✓ Clean |
Nc1ncnc2c1ncn2[C@H]1O[C@@H](COP(=O)(O)O)[C@H](O…
|
| ZINC1571045 ZINC | 0.582 | 347.2 Da LogP -1.86 TPSA 186.1 | ✓ Ro5 | ✓ Clean |
Nc1ncnc2c1ncn2[C@@H]1O[C@@H](COP(=O)(O)O)[C@@H]…
|
| ZINC17107643 ZINC | 0.582 | 345.3 Da LogP -1.93 TPSA 197.6 | ✓ Ro5 | ✓ Clean |
Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(N)(N)=O)[C@@H](…
|
| ZINC1842158 ZINC | 0.582 | 347.2 Da LogP -1.86 TPSA 186.1 | ✓ Ro5 | ✓ Clean |
Nc1ncnc2c1ncn2[C@H]1O[C@@H](COP(=O)(O)O)[C@H](O…
|
| ZINC204538551 ZINC | 0.582 | 345.3 Da LogP -1.93 TPSA 197.6 | ✓ Ro5 | ✓ Clean |
Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(N)(N)=O)[C@@H](…
|
| ZINC2046931 ZINC | 0.582 | 347.2 Da LogP -1.86 TPSA 186.1 | ✓ Ro5 | ✓ Clean |
Nc1ncnc2c1ncn2[C@@H]1O[C@@H](COP(=O)(O)O)[C@H](…
|
| ZINC2126310 ZINC | 0.582 | 347.2 Da LogP -1.86 TPSA 186.1 | ✓ Ro5 | ✓ Clean |
Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](…
|
| ZINC3201891 ZINC | 0.582 | 347.2 Da LogP -1.86 TPSA 186.1 | ✓ Ro5 | ✓ Clean |
Nc1ncnc2c1ncn2[C@@H]1O[C@@H](COP(=O)(O)O)[C@@H]…
|
| ZINC3201893 ZINC | 0.582 | 347.2 Da LogP -1.86 TPSA 186.1 | ✓ Ro5 | ✓ Clean |
Nc1ncnc2c1ncn2[C@H]1O[C@@H](COP(=O)(O)O)[C@@H](…
|
| ZINC3830180 ZINC | 0.582 | 347.2 Da LogP -1.86 TPSA 186.1 | ✓ Ro5 | ✓ Clean |
Nc1ncnc2c1ncn2[C@H]1O[C@@H](COP(=O)(O)O)[C@@H](…
|
| ZINC3860156 ZINC | 0.582 | 347.2 Da LogP -1.86 TPSA 186.1 | ✓ Ro5 | ✓ Clean |
Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](…
|
| ZINC3977897 ZINC | 0.582 | 347.2 Da LogP -1.86 TPSA 186.1 | ✓ Ro5 | ✓ Clean |
Nc1ncnc2c1ncn2[C@H]1O[C@H](COP(=O)(O)O)[C@@H](O…
|
| ZINC4806442 ZINC | 0.582 | 347.2 Da LogP -1.86 TPSA 186.1 | ✓ Ro5 | ✓ Clean |
Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@H](O…
|
| ZINC8613167 ZINC | 0.582 | 347.2 Da LogP -1.86 TPSA 186.1 | ✓ Ro5 | ✓ Clean |
Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@H](O…
|
| ZINC12503850 ZINC | 0.577 | 427.3 Da LogP -2.04 TPSA 229.4 | 1 viol. | ✓ Clean |
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)OS(=O)…
|
| ZINC141161066 ZINC | 0.577 | 427.3 Da LogP -2.04 TPSA 229.4 | 1 viol. | ✓ Clean |
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)OS(=O)…
|
| ZINC141163786 ZINC | 0.577 | 427.3 Da LogP -2.04 TPSA 229.4 | 1 viol. | ✓ Clean |
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)OS(=O)…
|
| ZINC4228246 ZINC | 0.577 | 427.3 Da LogP -2.04 TPSA 229.4 | 1 viol. | ✓ Clean |
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)OS(=O…
|
| ZINC1577073 ZINC | 0.577 | 214.2 Da LogP 2.76 TPSA 57.5 | ✓ Ro5 | ✓ Clean |
O=C(O)c1cc(-c2ccccc2)ccc1O
|
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.