Length
231
Pocket druggability (P2Rank · AlphaFold DB model)
0.857
Metabolic reactions
1
Chokepoint
No
Direct ligand evidence
0
154 total records
Functional annotation
1 EC
7 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
No isoenzyme backup detected
Imported GPR rules do not show an alternative enzyme for the catalyzed reaction set.
Moderate predicted binding pocket
FPocket selected-pocket score 0.56. This supports review but is not experimental validation.
Second pocket predictor agrees
P2Rank predicted binding-site probability 0.86.
Structure available
AlphaFold DB model + ColabFold model
Review the complete evidence below
Risks to review
Human similarity
Top human hit identity: 33.333%. This target also has a predicted binding pocket (P2Rank 0.86) — check the ligand evidence before deprioritizing on off-target risk alone.
Microbiome similarity
124 of 4744 screened genomes (2.6%) have a significant similarity hit. This target also has a predicted binding pocket (P2Rank 0.86) — check the ligand evidence before deprioritizing on off-target risk alone.
Mixed conservation
Core/accessory calls are not fully concordant.
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 (%)
- 33.333 Lower values reduce human off-target concern.
- Human E-value
- 1.53e-08
- Gut microbiome similarity
- 2.6% of screened genomes Lower prevalence suggests narrower overlap with the screened gut microbiome.
Essentiality
- Essential (DEG)
- Y
- DEG identity (%)
- 49.558 Higher values support similarity to known essential genes.
- DEG E-value
- 1.17e-63 Smaller values mean stronger essential-gene similarity.
Structure confidence
- ColabFold pLDDT
- 93.8 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)
0.857
Druggability (FPocket)
0.559
ColabFold model
Core conservation
Accessory gene
Gut microbiome
124 / 4744
genomes with a hit
Sequence
Primary amino-acid sequence viewer.
MEVYDGNQPINVASKKDDSPVTAADIAAHKVIVSGLQALDPDTPILSEEDPPSWEVRQHWQRYWLVDPLDGTKEFIKRNGEFTVNIALIENGKPTLGVVYAPVMKVMYSAQNGKAWKEECGVRKQIQVRDARPPLVVISRSHSNDPELQEYLDQLGEHQTTSIGSSLKFCLVAEGQAQLYPRFGPTSTWDTAAGHAVAVAAGAHVHDWQGKTLDYTPRESFLNPGFRVSIY
Functional annotations
Enzyme classification and Gene Ontology terms linked to this protein.
1 EC
7 GO
Subcellular localization
- Localization
- Cytoplasmic
Enzyme Commission (EC)
1Gene Ontology (GO)
7- GO:0008441 Catalysis of the reaction: adenosine 3',5'-bisphosphate + H2O = adenosine 5'-phosphate + phosphate.
- GO:0000287 Binding to a magnesium (Mg) ion.
- GO:0046854 The chemical reactions and pathways resulting in the formation of phosphatidylinositol phosphate.
- GO:0006790 The chemical reactions and pathways involving the nonmetallic element sulfur or compounds that contain sulfur, such as the amino acids methionine and cysteine or the tripeptide glutathione.
- GO:0005886 The membrane surrounding a cell that separates the cell from its external environment. It consists of a phospholipid bilayer and associated proteins.
- GO:0050427 The chemical reactions and pathways involving 3'-phosphoadenosine 5'-phosphosulfate, a naturally occurring mixed anhydride. It is an intermediate in the formation of a variety of sulfo compounds in biological systems.
- GO:0000103 The pathways by which inorganic sulfate is processed and incorporated into sulfated compounds.
Sequence domains and features
Domain and signature matches imported from InterPro and related databases.
23 records
Show feature table
| Start | End | DB | Term | Name |
|---|---|---|---|---|
| 3 | 231 | Hamap | MF_02095 | 3'(2'),5'-bisphosphate nucleotidase CysQ [cysQ]. |
| 64 | 77 | ProSitePatterns | PS00629 | Inositol monophosphatase family signature 1. |
| 64 | 77 | InterPro | IPR020583 | Inositol monophosphatase, metal-binding site |
| 1 | 228 | CDD | cd01638 | CysQ |
| 189 | 203 | ProSitePatterns | PS00630 | Inositol monophosphatase family signature 2. |
| 189 | 203 | InterPro | IPR020550 | Inositol monophosphatase, conserved site |
| 16 | 221 | PANTHER | PTHR43028 | 3'(2'),5'-BISPHOSPHATE NUCLEOTIDASE 1 |
| 1 | 229 | NCBIfam | TIGR01331 | 3'(2'),5'-bisphosphate nucleotidase CysQ |
| 1 | 229 | InterPro | IPR006240 | 3'(2'),5'-bisphosphate nucleotidase CysQ |
| 1 | 130 | FunFam | G3DSA:3.30.540.10:FF:000007 | 3'(2'),5'-bisphosphate nucleotidase CysQ |
| 131 | 230 | Gene3D | G3DSA:3.40.190.80 | - |
| 19 | 39 | PRINTS | PR00377 | Inositol monophosphatase superfamily signature |
| 19 | 39 | InterPro | IPR000760 | Inositol monophosphatase-like |
| 41 | 57 | PRINTS | PR00377 | Inositol monophosphatase superfamily signature |
| 41 | 57 | InterPro | IPR000760 | Inositol monophosphatase-like |
| 64 | 80 | PRINTS | PR00377 | Inositol monophosphatase superfamily signature |
| 64 | 80 | InterPro | IPR000760 | Inositol monophosphatase-like |
| 6 | 228 | SUPERFAMILY | SSF56655 | Carbohydrate phosphatase |
| 1 | 130 | Gene3D | G3DSA:3.30.540.10 | - |
| 10 | 218 | Pfam | PF00459 | Inositol monophosphatase family |
| 10 | 218 | InterPro | IPR000760 | Inositol monophosphatase-like |
| 3 | 231 | InterPro | IPR006240 | 3'(2'),5'-bisphosphate nucleotidase CysQ |
| 130 | 231 | FunFam | G3DSA:3.40.190.80:FF:000005 | 3'(2'),5'-bisphosphate nucleotidase CysQ |
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
0.857
Surrounding area
Pocket 2
P2Rank #2
0.347
Likely same site as FPocket 3
2.2 Å
9 shared residues
69% of smaller site
Show in viewer
Surrounding area
Pocket 3
P2Rank #3
0.019
Surrounding area
Pocket 4
P2Rank #4
0.018
Surrounding area
Pocket 5
P2Rank #5
0.016
Likely same site as FPocket 2
2.6 Å
8 shared residues
100% of smaller site
Show in viewer
Surrounding area
Binding pockets · FPocket
Druggability (FPocket): high ≥ 0.7 · medium 0.4–0.69 · low < 0.4
Pocket 1
FPocket #2
0.559
Likely same site as P2Rank 5
2.6 Å
8 shared residues
100% of smaller site
Show in viewer
Surrounding area
Pocket 2
FPocket #3
0.373
Likely same site as P2Rank 2
2.2 Å
9 shared residues
69% of smaller site
Show in viewer
Surrounding area
Residue sets
UniProt: Binding site:190-190
UniProt: Binding site:48-48
UniProt: Binding site:67-67
UniProt: Binding site:69-69
UniProt: Binding site:69-72
UniProt: Binding site:70-70
Binding pockets · P2Rank
Druggability (P2Rank): high ≥ 0.5 · medium 0.2–0.49 · low < 0.2
Pocket 1
P2Rank #1
0.866
Surrounding area
Pocket 2
P2Rank #2
0.4
Surrounding area
Pocket 3
P2Rank #3
0.041
Surrounding area
Pocket 4
P2Rank #4
0.03
Surrounding area
Binding pockets · FPocket
Druggability (FPocket): high ≥ 0.7 · medium 0.4–0.69 · low < 0.4
Pocket 1
FPocket #2
0.521
Surrounding area
Residue sets
UniProt: Binding site:190-190
UniProt: Binding site:48-48
UniProt: Binding site:67-67
UniProt: Binding site:69-69
UniProt: Binding site:69-72
UniProt: Binding site:70-70
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_A0A0H3GLJ4
|
AlphaFold DB | — | — | full sequence | — | Viewing |
|
ColabFold
VK055_2855
|
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.
154 records
Chemistry signal
Structural and bioactivity evidence are both available for this target.
Direct evidence
0
same-protein records
Transferred evidence
104
records from similar proteins
Structural ligands
4
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 |
|---|---|---|---|---|---|---|
| IPD RCSB PDB | P29218 | 258.1 Da LogP -4.98 TPSA 173.6 | ✓ Ro5 | ✓ Clean |
[C@H]1([C@H](C([C@@H]([C@@H](C1O)O)O)OP(=O)([O-…
|
|
| LIP RCSB PDB | P29218 | 258.1 Da LogP -4.98 TPSA 173.6 | ✓ Ro5 | ✓ Clean |
[C@H]1([C@@H](C([C@H]([C@@H](C1O)O)O)OP(=O)([O-…
|
|
| PE4 RCSB PDB | P0ADG4 | 354.4 Da LogP 0.11 TPSA 84.8 | ✓ Ro5 | ✓ Clean |
CCOCCOCCOCCOCCOCCOCCOCCO
|
|
| SRT RCSB PDB | O33832 | 150.1 Da LogP -2.12 TPSA 115.1 | ✓ Ro5 | ✓ Clean |
[C@H]([C@H](C(=O)O)O)(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 |
|---|---|---|---|---|---|---|
| CHEMBL1201217 ChEMBL | P97697 | 8.89 ~1.3 nM | 289.4 Da LogP 3.92 TPSA 29.5 | ✓ Ro5 | ✓ Clean |
CCCCOc1ccc(C(=O)CCN2CCCCC2)cc1
|
| CHEMBL1369115 ChEMBL | P97697 | 8.89 ~1.3 nM | 327.5 Da LogP 4.82 TPSA 44.7 | ✓ Ro5 | ✓ Clean |
Cc1ccc(N(C(=O)NC2CCCCC2)C2=NCCCCC2)cc1
|
| CHEMBL1365455 ChEMBL | P97697 | 8.80 ~1.6 nM | 314.2 Da LogP 3.78 TPSA 29.5 | ✓ Ro5 | ✓ Clean |
CN1[C@@H]2CC[C@H]1CC(OC(=O)c1cc(Cl)cc(Cl)c1)C2
|
| CHEMBL1557241 ChEMBL | P97697 | 8.80 ~1.6 nM | 411.4 Da LogP 4.08 TPSA 108.9 | ✓ Ro5 | ✓ Clean |
CCOC(=O)CCc1c(C)c2ccc(OCc3ccc([N+](=O)[O-])cc3)…
|
| CHEMBL1255647 ChEMBL | P97697 | 8.70 ~2.0 nM | 276.1 Da LogP -6.44 TPSA 138.8 | ✓ Ro5 | ✓ Clean |
N#Cc1cc2nc([O-])c([O-])nc2cc1[N+](=O)[O-].[Na+]…
|
| CHEMBL1554440 ChEMBL | P97697 | 8.70 ~2.0 nM | 365.5 Da LogP 4.12 TPSA 59.2 | ✓ Ro5 | ✓ Clean |
Cc1ccccc1-c1nnc(SCC(=O)N2CCCc3ccccc32)o1
|
| CHEMBL447001 ChEMBL | P97697 | 8.70 ~2.0 nM | 278.3 Da LogP 1.90 TPSA 86.8 | ✓ Ro5 | ✓ Clean |
CC1(C)N(O)C(c2ccc(C(=O)O)cc2)=[N+]([O-])C1(C)C
|
| MYC ChEMBL | P97697 | 8.70 ~2.0 nM | 318.2 Da LogP 1.69 TPSA 151.6 | 1 viol. | Alert |
c1c(cc(c(c1O)O)O)C2=C(C(=O)c3c(cc(cc3O2)O)O)O
|
| CHEMBL1314530 ChEMBL | P97697 | 8.66 ~2.2 nM | 428.6 Da LogP 4.29 TPSA 61.2 | ✓ Ro5 | Alert |
CCOC(=O)CSc1nc2sc3c(c2c(=O)n1Cc1ccccc1)CC(C)CC3
|
| CHEMBL1437179 ChEMBL | P97697 | 8.66 ~2.2 nM | 341.4 Da LogP 3.04 TPSA 77.0 | ✓ Ro5 | ✓ Clean |
CCOc1cc(C2CC(=O)Nc3cc4c(cc32)OCCO4)ccc1O
|
| CHEMBL1441633 ChEMBL | P97697 | 8.60 ~2.5 nM | 313.4 Da LogP 1.49 TPSA 72.4 | ✓ Ro5 | ✓ Clean |
CC1CN(S(=O)(=O)c2cccc3nsnc23)CC(C)O1
|
| CHEMBL278819 ChEMBL | P97697 | 8.60 ~2.5 nM | 298.4 Da LogP 2.20 TPSA 50.3 | ✓ Ro5 | ✓ Clean |
Cc1cc(-c2ccccc2)nnc1NCCN1CCOCC1
|
| CHEMBL283013 ChEMBL | P97697 | 8.60 ~2.5 nM | 356.3 Da LogP 4.19 TPSA 85.0 | ✓ Ro5 | ✓ Clean |
CO/C(O)=C1\C(C)=NC(C)=C([N+](=O)[O-])[C@H]1c1cc…
|
| CHEMBL290543 ChEMBL | P97697 | 8.60 ~2.5 nM | 369.3 Da LogP 4.40 TPSA 23.6 | ✓ Ro5 | ✓ Clean |
CN(C(=O)Cc1ccc(Cl)c(Cl)c1)C1CCCCC1N1CCCC1
|
| CHEMBL334378 ChEMBL | P97697 | 8.60 ~2.5 nM | 363.8 Da LogP 5.76 TPSA 62.6 | 1 viol. | ✓ Clean |
Oc1nc2cc(Cl)ccc2c(O)c1-c1ccc(Oc2ccccc2)cc1
|
| CHEMBL1316566 ChEMBL | P97697 | 8.49 ~3.2 nM | 431.9 Da LogP 5.14 TPSA 85.0 | 1 viol. | ✓ Clean |
Cc1ccc(C2C=C(c3ccc(Cl)cc3)Nc3nc(NC(=O)c4ccco4)n…
|
| CHEMBL1316809 ChEMBL | P97697 | 8.49 ~3.2 nM | 319.1 Da LogP 1.02 TPSA 98.6 | ✓ Ro5 | ✓ Clean |
OC[C@@H]1O[C@@H](c2nc3cc(Cl)c(Cl)cc3[nH]2)[C@H]…
|
| CHEMBL1328764 ChEMBL | P97697 | 8.49 ~3.2 nM | 324.2 Da LogP 2.96 TPSA 48.3 | ✓ Ro5 | ✓ Clean |
CCOC(=O)c1cn(CC)c2ccc(Br)cc2c1=O
|
| CHEMBL1331446 ChEMBL | P97697 | 8.49 ~3.2 nM | 365.2 Da LogP 5.04 TPSA 52.1 | 1 viol. | ✓ Clean |
Cc1sc(-c2ccccn2)nc1OC(=O)c1ccc(Cl)c(Cl)c1
|
| CHEMBL1332664 ChEMBL | P97697 | 8.49 ~3.2 nM | 221.3 Da LogP 3.04 TPSA 42.2 | ✓ Ro5 | ✓ Clean |
Cc1occc1C(=O)NC1CCCCCC1
|
| CHEMBL1367070 ChEMBL | P97697 | 8.49 ~3.2 nM | 376.4 Da LogP 3.07 TPSA 69.6 | ✓ Ro5 | ✓ Clean |
Cc1ccccc1C(=O)c1cccn1CC(=O)NCc1ccc2c(c1)OCO2
|
| CHEMBL1368926 ChEMBL | P97697 | 8.49 ~3.2 nM | 393.5 Da LogP 5.68 TPSA 59.2 | 1 viol. | ✓ Clean |
CCc1ccc(C2CC(=O)c3c([nH]c(C(=O)OC4CCCCCC4)c3C)C…
|
| CHEMBL1370627 ChEMBL | P97697 | 8.49 ~3.2 nM | 284.4 Da LogP 2.92 TPSA 55.1 | ✓ Ro5 | ✓ Clean |
O=C(NCCc1ccccc1)c1noc2c1CCCCC2
|
| CHEMBL1377741 ChEMBL | P97697 | 8.49 ~3.2 nM | 405.4 Da LogP 3.60 TPSA 76.4 | ✓ Ro5 | ✓ Clean |
O=C(NCc1ccc(F)cc1)c1ccc(CS(=O)(=O)Cc2ccc(F)cc2)…
|
| CHEMBL1399009 ChEMBL | P97697 | 8.49 ~3.2 nM | 392.4 Da LogP 1.04 TPSA 117.0 | ✓ Ro5 | ✓ Clean |
Cc1cc(NC(=O)CSc2nc3c(c(=O)n(C)c(=O)n3C)n2C(C)C)…
|
| CHEMBL1411815 ChEMBL | P97697 | 8.49 ~3.2 nM | 370.8 Da LogP 4.34 TPSA 73.4 | ✓ Ro5 | Alert |
Cc1ccc(C)c(N(C)C(=O)Cc2c(C(=O)O)[nH]c3ccc(Cl)cc…
|
| CHEMBL1476934 ChEMBL | P97697 | 8.49 ~3.2 nM | 395.9 Da LogP 5.97 TPSA 31.2 | 1 viol. | ✓ Clean |
Cc1cc(OCCn2cc(C(=O)c3cccs3)c3ccccc32)ccc1Cl
|
| CHEMBL1490928 ChEMBL | P97697 | 8.49 ~3.2 nM | 274.3 Da LogP 3.56 TPSA 43.1 | ✓ Ro5 | ✓ Clean |
Cc1ccc(-c2nc3ccccc3n3c(C)nnc23)cc1
|
| CHEMBL1518113 ChEMBL | P97697 | 8.49 ~3.2 nM | 388.5 Da LogP 1.09 TPSA 95.7 | ✓ Ro5 | ✓ Clean |
NS(=O)(=O)c1ccc(NC(=O)CN2CCN(Cc3ccccc3)CC2)cc1
|
| CHEMBL1533483 ChEMBL | P97697 | 8.49 ~3.2 nM | 388.4 Da LogP 3.56 TPSA 76.6 | ✓ Ro5 | ✓ Clean |
CCc1nc2ccccc2c(C(=O)OCCN2C(=O)c3ccccc3C2=O)c1C
|
| CHEMBL1557571 ChEMBL | P97697 | 8.49 ~3.2 nM | 281.4 Da LogP 2.19 TPSA 68.0 | ✓ Ro5 | ✓ Clean |
C=CCNC(=O)CSc1nnc(-c2cccs2)o1
|
| CHEMBL1558944 ChEMBL | P97697 | 8.49 ~3.2 nM | 357.4 Da LogP 0.47 TPSA 94.1 | ✓ Ro5 | ✓ Clean |
Cn1c(=O)c2c(nc(NCCCO)n2CCc2ccccc2)n(C)c1=O
|
| CHEMBL1565486 ChEMBL | P97697 | 8.49 ~3.2 nM | 353.4 Da LogP 4.19 TPSA 47.5 | ✓ Ro5 | ✓ Clean |
c1ccc2c(c1)OCC(c1csc3ncnc(N4CCCCC4)c13)O2
|
| CHEMBL1571741 ChEMBL | P97697 | 8.49 ~3.2 nM | 353.4 Da LogP 4.21 TPSA 67.0 | ✓ Ro5 | ✓ Clean |
CCOc1cccc(NC(=O)CSc2ncc(-c3ccccc3)[nH]2)c1
|
| CHEMBL1578624 ChEMBL | P97697 | 8.49 ~3.2 nM | 364.4 Da LogP 1.73 TPSA 105.4 | ✓ Ro5 | ✓ Clean |
Cc1noc(C)c1S(=O)(=O)N1CCCC(C(=O)Nc2cccnc2)C1
|
| CHEMBL1583181 ChEMBL | P97697 | 8.49 ~3.2 nM | 463.6 Da LogP 2.31 TPSA 114.1 | ✓ Ro5 | Alert |
O=C(O)C(=O)O.c1ccc(-c2cnc(SCCN3CCOCC3)n2CC2CCCO…
|
| CHEMBL1597010 ChEMBL | P97697 | 8.49 ~3.2 nM | 262.3 Da LogP 2.14 TPSA 67.4 | ✓ Ro5 | ✓ Clean |
CCCCCOc1ccc(C2NC(=O)NC2=O)cc1
|
| CHEMBL2002223 ChEMBL | P97697 | 8.49 ~3.2 nM | 397.4 Da LogP 5.23 TPSA 72.6 | 1 viol. | ✓ Clean |
COc1cccc(/N=c2\oc3ccc(OC)cc3cc2-c2nc3ccccc3[nH]…
|
| CHEMBL261122 ChEMBL | P97697 | 8.49 ~3.2 nM | 260.2 Da LogP 1.72 TPSA 69.7 | ✓ Ro5 | ✓ Clean |
CCOC(=O)/C(C(C)=O)=C1\OC(=O)c2ccccc21
|
| CHEMBL452894 ChEMBL | P97697 | 8.49 ~3.2 nM | 299.3 Da LogP 2.37 TPSA 81.7 | ✓ Ro5 | ✓ Clean |
CCOC(=O)c1sc(NC(C)=O)c(C(=O)OCC)c1C
|
| CHEMBL1311020 ChEMBL | P97697 | 8.46 ~3.5 nM | 436.4 Da LogP 3.51 TPSA 91.1 | ✓ Ro5 | ✓ Clean |
COC(=O)C1=C(N)N(c2ccc(F)cc2)C2=C(C(=O)CCC2)C1c1…
|
| CHEMBL1384241 ChEMBL | P97697 | 8.46 ~3.5 nM | 338.5 Da LogP 1.99 TPSA 68.1 | ✓ Ro5 | ✓ Clean |
CSc1nnc(-c2ccc(S(=O)(=O)N3CCCC3)cc2)n1C
|
| CHEMBL1579689 ChEMBL | P97697 | 8.46 ~3.5 nM | 404.5 Da LogP 4.64 TPSA 70.5 | ✓ Ro5 | ✓ Clean |
Cc1ccc(N(Cc2cc3ccccc3nc2O)S(=O)(=O)c2ccccc2)cc1
|
| CHEMBL3214529 ChEMBL | P97697 | 8.46 ~3.5 nM | 335.3 Da LogP 0.53 TPSA 129.8 | ✓ Ro5 | ✓ Clean |
COc1ccc(/C=N/NC(=O)CSc2nnc(O)nc2O)cc1
|
| CHEMBL1257014 ChEMBL | P97697 | 8.40 ~4.0 nM | 327.4 Da LogP 3.77 TPSA 51.5 | ✓ Ro5 | Alert |
COc1ccc2c(c1)c(CC(=O)O)c(C)n2Cc1ccc(F)cc1
|
| CHEMBL1302829 ChEMBL | P97697 | 8.40 ~4.0 nM | 353.8 Da LogP 3.38 TPSA 78.5 | ✓ Ro5 | ✓ Clean |
CN(c1cccc(NC(=O)Nc2ccc(Cl)cc2)c1)S(C)(=O)=O
|
| CHEMBL1303454 ChEMBL | P97697 | 8.40 ~4.0 nM | 274.4 Da LogP 2.43 TPSA 76.7 | ✓ Ro5 | ✓ Clean |
CCCCNC(=O)OCC(CC)NC(=O)OC(C)C
|
| CHEMBL1319357 ChEMBL | P97697 | 8.40 ~4.0 nM | 354.4 Da LogP 2.52 TPSA 67.9 | ✓ Ro5 | ✓ Clean |
CCOc1ccccc1CNC(=O)CCN1C(=O)COc2ccccc21
|
| CHEMBL1323269 ChEMBL | P97697 | 8.40 ~4.0 nM | 289.3 Da LogP 3.45 TPSA 47.8 | ✓ Ro5 | ✓ Clean |
O=C1CCCc2nn(-c3ccccc3)c(-c3ccncc3)c21
|
| CHEMBL1333942 ChEMBL | P97697 | 8.40 ~4.0 nM | 309.4 Da LogP 2.53 TPSA 64.6 | ✓ Ro5 | ✓ Clean |
CCOC(=O)c1c(NC(=O)C2CCCO2)sc2c1CCC2
|
| CHEMBL1338181 ChEMBL | P97697 | 8.40 ~4.0 nM | 344.4 Da LogP 2.37 TPSA 82.2 | ✓ Ro5 | ✓ Clean |
CNC(=O)CSc1nnc(-c2ccco2)n1-c1ccccc1OC
|
| CHEMBL1354047 ChEMBL | P97697 | 8.40 ~4.0 nM | 342.4 Da LogP 2.14 TPSA 66.5 | ✓ Ro5 | ✓ Clean |
CC(C)(C)C(=O)NC1CCN(S(=O)(=O)c2ccccc2F)CC1
|
| CHEMBL1393861 ChEMBL | P97697 | 8.40 ~4.0 nM | 464.6 Da LogP 4.48 TPSA 87.2 | ✓ Ro5 | ✓ Clean |
CCN(CC)CCCN(Cc1cc2cc3c(cc2nc1O)OCCO3)C(=O)Nc1cc…
|
| CHEMBL1409194 ChEMBL | P97697 | 8.40 ~4.0 nM | 371.5 Da LogP 3.87 TPSA 64.1 | ✓ Ro5 | ✓ Clean |
COc1ccc(Cc2nnc(NC(=O)CSc3ccccc3)s2)cc1
|
| CHEMBL1417331 ChEMBL | P97697 | 8.40 ~4.0 nM | 256.7 Da LogP 4.08 TPSA 35.0 | ✓ Ro5 | ✓ Clean |
Clc1ccccc1Oc1cnc2ccccc2n1
|
| CHEMBL1424917 ChEMBL | P97697 | 8.40 ~4.0 nM | 487.6 Da LogP 5.67 TPSA 103.9 | 1 viol. | ✓ Clean |
Cc1ccc(NC(=O)CSC2=C(C#N)C(c3ccc4c(c3)OCO4)C3=C(…
|
| CHEMBL1424953 ChEMBL | P97697 | 8.40 ~4.0 nM | 333.4 Da LogP 5.11 TPSA 47.0 | 1 viol. | ✓ Clean |
COc1ccc(Nc2ncnc3sc(-c4ccccc4)cc23)cc1
|
| CHEMBL1453831 ChEMBL | P97697 | 8.40 ~4.0 nM | 359.8 Da LogP 3.64 TPSA 64.9 | ✓ Ro5 | ✓ Clean |
CCOC(=O)CNc1c(-c2ccc(OC)cc2)nc2ccc(Cl)cn12
|
| CHEMBL1464608 ChEMBL | P97697 | 8.40 ~4.0 nM | 309.3 Da LogP 2.72 TPSA 86.5 | ✓ Ro5 | ✓ Clean |
O=C(Nc1cccnc1)c1cc(-c2ccc3c(c2)OCO3)on1
|
| CHEMBL1488072 ChEMBL | P97697 | 8.40 ~4.0 nM | 524.7 Da LogP 4.54 TPSA 93.0 | 1 viol. | ✓ Clean |
Cn1c(SCC(=O)Nc2ccc3nc(SCC(=O)N4CCCC4)sc3c2)nnc1…
|
| CHEMBL1505639 ChEMBL | P97697 | 8.40 ~4.0 nM | 379.1 Da LogP 1.88 TPSA 54.5 | ✓ Ro5 | ✓ Clean |
O=C(CN1CCOCC1)Nc1ncc(Br)cc1Br
|
| CHEMBL1507838 ChEMBL | P97697 | 8.40 ~4.0 nM | 276.3 Da LogP 2.19 TPSA 49.4 | ✓ Ro5 | ✓ Clean |
O=C1CN2C(=C1c1ccccc1)NC(=O)c1ccccc12
|
| CHEMBL1533297 ChEMBL | P97697 | 8.40 ~4.0 nM | 365.5 Da LogP 3.87 TPSA 61.4 | ✓ Ro5 | ✓ Clean |
Cc1ccc(NC(=O)N2Cc3ccccc3CC2C(=O)NC(C)(C)C)cc1
|
| CHEMBL1544372 ChEMBL | P97697 | 8.40 ~4.0 nM | 411.4 Da LogP 0.22 TPSA 153.6 | ✓ Ro5 | ✓ Clean |
CCCc1n[nH]c2c1C1(C(=O)N(CC(N)=O)c3ccccc31)C(C(=…
|
| CHEMBL158 ChEMBL | P97697 | 8.40 ~4.0 nM | 435.4 Da LogP -1.17 TPSA 201.6 | ✓ Ro5 | ✓ Clean |
C[C@H]1[C@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c2csc(N…
|
| CHEMBL1588490 ChEMBL | P97697 | 8.40 ~4.0 nM | 282.8 Da LogP 3.01 TPSA 55.1 | ✓ Ro5 | ✓ Clean |
Cc1c(Cl)cccc1-n1ccnc1SCC(=O)O
|
| CHEMBL1596380 ChEMBL | P97697 | 8.40 ~4.0 nM | 244.3 Da LogP 2.95 TPSA 55.2 | ✓ Ro5 | ✓ Clean |
CCCOc1cc(C)nc(-c2ccccc2O)n1
|
| CHEMBL1598617 ChEMBL | P97697 | 8.40 ~4.0 nM | 315.8 Da LogP 5.60 TPSA 26.0 | 1 viol. | ✓ Clean |
Cc1ccc(SCc2cc(-c3ccc(Cl)cc3)on2)cc1
|
| CHEMBL1605481 ChEMBL | P97697 | 8.40 ~4.0 nM | 369.8 Da LogP 1.28 TPSA 61.9 | ✓ Ro5 | ✓ Clean |
O=C(NCCN1CCOCC1)C1CC(=O)N(c2ccc(F)c(Cl)c2)C1
|
| CHEMBL1609692 ChEMBL | P97697 | 8.40 ~4.0 nM | 458.5 Da LogP 2.77 TPSA 78.6 | ✓ Ro5 | ✓ Clean |
O=C(Cn1ncc2c3ccccc3n(Cc3ccccc3)c2c1=O)N1CCC2(CC…
|
| CHEMBL1332535 ChEMBL | P97697 | 8.35 ~4.5 nM | 324.5 Da LogP 2.94 TPSA 67.8 | ✓ Ro5 | ✓ Clean |
C=CCSc1nnc(NC(=O)CSc2ccccn2)s1
|
| CHEMBL1337238 ChEMBL | P97697 | 8.35 ~4.5 nM | 299.4 Da LogP 2.09 TPSA 56.1 | ✓ Ro5 | ✓ Clean |
COc1cccc(CNC(=O)Cn2cc3c(n2)CCCC3)c1
|
| CHEMBL1346549 ChEMBL | P97697 | 8.35 ~4.5 nM | 263.4 Da LogP 3.79 TPSA 20.3 | ✓ Ro5 | ✓ Clean |
CC1(C)CC2CC(C)(CN2C(=O)c2cccs2)C1
|
| CHEMBL1359092 ChEMBL | P97697 | 8.35 ~4.5 nM | 430.5 Da LogP 4.71 TPSA 96.3 | ✓ Ro5 | ✓ Clean |
CC(=O)c1ccc(NC(=O)COC(=O)c2ccccc2Sc2ccccc2C#N)c…
|
| CHEMBL1369930 ChEMBL | P97697 | 8.35 ~4.5 nM | 327.4 Da LogP 3.93 TPSA 72.3 | ✓ Ro5 | ✓ Clean |
Cc1c(C(=O)OC2CCCC2)[nH]c2c1C(=O)CC(c1ccco1)C2
|
| CHEMBL1408165 ChEMBL | P97697 | 8.35 ~4.5 nM | 271.3 Da LogP 0.21 TPSA 62.3 | ✓ Ro5 | ✓ Clean |
CCOC(=O)N1CCN(C(=O)N2CCOCC2)CC1
|
| CHEMBL1447240 ChEMBL | P97697 | 8.35 ~4.5 nM | 209.2 Da LogP -0.01 TPSA 101.3 | ✓ Ro5 | ✓ Clean |
O=CNNC(=O)c1cccc([N+](=O)[O-])c1
|
| CHEMBL1464890 ChEMBL | P97697 | 8.35 ~4.5 nM | 334.4 Da LogP 2.71 TPSA 85.6 | ✓ Ro5 | ✓ Clean |
O=C(Nc1ccc(-c2nnc3n2CCCCC3)cc1)c1cnccn1
|
| CHEMBL1472927 ChEMBL | P97697 | 8.35 ~4.5 nM | 385.8 Da LogP 4.55 TPSA 77.8 | ✓ Ro5 | ✓ Clean |
COC(=O)c1ccccc1NC(=O)c1ccc(COc2ccccc2Cl)o1
|
| CHEMBL1477690 ChEMBL | P97697 | 8.35 ~4.5 nM | 400.5 Da LogP 4.24 TPSA 115.0 | ✓ Ro5 | ✓ Clean |
COc1ccc(-c2c(C#N)c(N)nc3sc(C(=O)c4ccccc4)c(N)c2…
|
| CHEMBL1528872 ChEMBL | P97697 | 8.35 ~4.5 nM | 361.4 Da LogP 5.00 TPSA 60.7 | 1 viol. | ✓ Clean |
COc1cc2c(cc1NC(=O)C(C)Oc1ccccc1)oc1ccccc12
|
| CHEMBL1559048 ChEMBL | P97697 | 8.35 ~4.5 nM | 414.5 Da LogP 2.63 TPSA 95.3 | ✓ Ro5 | ✓ Clean |
COc1ccc(NC(=O)Cn2nnc3sc4c(c3c2=O)CCC(C)C4)c(OC)…
|
| CHEMBL1574245 ChEMBL | P97697 | 8.35 ~4.5 nM | 354.3 Da LogP 3.41 TPSA 70.4 | ✓ Ro5 | ✓ Clean |
CCOC(=O)c1cc(OC(=O)c2ccccc2F)n(-c2ccccc2)n1
|
| CHEMBL565812 ChEMBL | P97697 | 8.35 ~4.5 nM | 249.3 Da LogP 2.42 TPSA 81.2 | ✓ Ro5 | ✓ Clean |
Cc1cc(NC(=O)c2cc(CC(C)C)on2)no1
|
| CHEMBL1335264 ChEMBL | P97697 | 8.30 ~5.0 nM | 316.3 Da LogP 2.91 TPSA 59.3 | ✓ Ro5 | ✓ Clean |
Cc1cc(C(F)F)n2ncc(C(=O)NCc3ccccc3)c2n1
|
| CHEMBL1340209 ChEMBL | P97697 | 8.30 ~5.0 nM | 260.1 Da LogP 3.25 TPSA 22.8 | ✓ Ro5 | ✓ Clean |
Cn1ncn(-c2ccc(Cl)c(Cl)c2)c1=S
|
| CHEMBL1372234 ChEMBL | P97697 | 8.30 ~5.0 nM | 498.5 Da LogP 3.26 TPSA 60.9 | ✓ Ro5 | ✓ Clean |
O=C(C1CCCN(S(=O)(=O)c2ccc(Br)s2)C1)N1CCN(c2cccc…
|
| CHEMBL1404296 ChEMBL | P97697 | 8.30 ~5.0 nM | 210.2 Da LogP -0.12 TPSA 60.2 | ✓ Ro5 | ✓ Clean |
CCN(CC)c1nc2n(c(=O)n1)CCO2
|
| CHEMBL1406538 ChEMBL | P97697 | 8.30 ~5.0 nM | 434.4 Da LogP 4.06 TPSA 69.0 | ✓ Ro5 | ✓ Clean |
COc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)N4CCCCC4)cc3n2…
|
| CHEMBL1414852 ChEMBL | P97697 | 8.30 ~5.0 nM | 349.5 Da LogP 2.58 TPSA 67.3 | ✓ Ro5 | ✓ Clean |
CCN(CC)CCCn1c(=S)[nH]c2cc(C(=O)OC)ccc2c1=O
|
| CHEMBL1432786 ChEMBL | P97697 | 8.30 ~5.0 nM | 446.4 Da LogP 3.83 TPSA 76.8 | ✓ Ro5 | ✓ Clean |
CCOC(=O)C1CCCN(C(=O)c2cnn3c(C(F)(F)F)cc(-c4cccc…
|
| CHEMBL1497075 ChEMBL | P97697 | 8.30 ~5.0 nM | 480.0 Da LogP 5.10 TPSA 62.2 | 1 viol. | ✓ Clean |
COc1ccc(CN(C(S)=Nc2ccccc2)C2CC(=O)N(c3ccc(Cl)cc…
|
| CHEMBL1507011 ChEMBL | P97697 | 8.30 ~5.0 nM | 445.5 Da LogP 4.10 TPSA 91.2 | ✓ Ro5 | ✓ Clean |
Cc1ccc(-n2c(SCC(=O)Nc3ccc4c(c3)OCO4)nnc2-c2cccc…
|
| CHEMBL1508301 ChEMBL | P97697 | 8.30 ~5.0 nM | 418.6 Da LogP 3.05 TPSA 70.1 | ✓ Ro5 | ✓ Clean |
COc1ccc(N(CC(O)CN2CCCCC2)S(=O)(=O)c2ccc(C)cc2)c…
|
| CHEMBL1550700 ChEMBL | P97697 | 8.30 ~5.0 nM | 245.3 Da LogP 3.07 TPSA 38.3 | ✓ Ro5 | ✓ Clean |
COc1ccccc1NC(=O)C1C2CCCCC21
|
| CHEMBL1584054 ChEMBL | P97697 | 8.30 ~5.0 nM | 353.5 Da LogP 2.40 TPSA 55.2 | ✓ Ro5 | ✓ Clean |
CCn1c(SCC(=O)N2CCCCC2)nc2c(c1=O)SC(C)C2
|
| CHEMBL1602145 ChEMBL | P97697 | 8.30 ~5.0 nM | 492.6 Da LogP 4.47 TPSA 77.2 | ✓ Ro5 | ✓ Clean |
O=C(Nc1nc2ccccc2n1CCN1CCOCC1)c1cn(-c2ccccc2)nc1…
|
| CHEMBL1605151 ChEMBL | P97697 | 8.30 ~5.0 nM | 368.4 Da LogP 2.06 TPSA 104.7 | ✓ Ro5 | ✓ Clean |
CCOc1ccccc1/C=C(/NC(=O)c1ccccc1)C(=O)NCC(=O)O
|
| CHEMBL192009 ChEMBL | P97697 | 8.30 ~5.0 nM | 276.2 Da LogP 1.90 TPSA 97.0 | ✓ Ro5 | ✓ Clean |
COC(=O)c1ccc(CC(=O)c2ccc(O)cc2O)o1
|
| CHEMBL3193247 ChEMBL | P97697 | 8.30 ~5.0 nM | 452.5 Da LogP 4.97 TPSA 91.1 | ✓ Ro5 | ✓ Clean |
Cc1nc2c(c(=O)n1CCC1=CCCCC1)c1nc3ccccc3nc1n2/N=C…
|
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 |
|---|---|---|---|---|---|
| ZINC100061601 ZINC | 1.000 | 360.5 Da LogP 3.12 TPSA 68.3 | ✓ Ro5 | ✓ Clean |
CCCCS(=O)(=O)/C=C\[C@H]1[C@@H](S(=O)(=O)CCCC)[C…
|
| ZINC100061602 ZINC | 1.000 | 360.5 Da LogP 3.12 TPSA 68.3 | ✓ Ro5 | ✓ Clean |
CCCCS(=O)(=O)/C=C\[C@@H]1[C@@H](S(=O)(=O)CCCC)[…
|
| ZINC100061608 ZINC | 1.000 | 360.5 Da LogP 3.12 TPSA 68.3 | ✓ Ro5 | ✓ Clean |
CCCCS(=O)(=O)/C=C/[C@H]1[C@@H](S(=O)(=O)CCCC)[C…
|
| ZINC100061610 ZINC | 1.000 | 360.5 Da LogP 3.12 TPSA 68.3 | ✓ Ro5 | ✓ Clean |
CCCCS(=O)(=O)/C=C/[C@@H]1[C@@H](S(=O)(=O)CCCC)[…
|
| ZINC100080094 ZINC | 1.000 | 314.2 Da LogP 3.78 TPSA 29.5 | ✓ Ro5 | ✓ Clean |
CN1[C@@H]2CC[C@@H]1CC(OC(=O)c1cc(Cl)cc(Cl)c1)C2
|
| ZINC100080097 ZINC | 1.000 | 314.2 Da LogP 3.78 TPSA 29.5 | ✓ Ro5 | ✓ Clean |
CN1[C@H]2CC[C@H]1CC(OC(=O)c1cc(Cl)cc(Cl)c1)C2
|
| ZINC100373652 ZINC | 1.000 | 314.2 Da LogP 3.78 TPSA 29.5 | ✓ Ro5 | ✓ Clean |
CN1[C@H]2CC[C@@H]1C[C@H](OC(=O)c1cc(Cl)cc(Cl)c1…
|
| ZINC101164087 ZINC | 1.000 | 314.2 Da LogP 3.78 TPSA 29.5 | ✓ Ro5 | ✓ Clean |
CN1[C@H]2CC[C@@H]1C[C@@H](OC(=O)c1cc(Cl)cc(Cl)c…
|
| ZINC1057055 ZINC | 1.000 | 353.8 Da LogP 3.38 TPSA 78.5 | ✓ Ro5 | ✓ Clean |
CN(c1cccc(NC(=O)Nc2ccc(Cl)cc2)c1)S(C)(=O)=O
|
| ZINC1118290 ZINC | 1.000 | 411.4 Da LogP 4.08 TPSA 108.9 | ✓ Ro5 | ✓ Clean |
CCOC(=O)CCc1c(C)c2ccc(OCc3ccc([N+](=O)[O-])cc3)…
|
| ZINC13125529 ZINC | 1.000 | 244.3 Da LogP 2.95 TPSA 55.2 | ✓ Ro5 | ✓ Clean |
CCCOc1cc(C)nc(-c2ccccc2O)n1
|
| ZINC13153438 ZINC | 1.000 | 313.4 Da LogP 1.49 TPSA 72.4 | ✓ Ro5 | ✓ Clean |
C[C@H]1CN(S(=O)(=O)c2cccc3nsnc23)C[C@@H](C)O1
|
| ZINC1403678 ZINC | 1.000 | 260.1 Da LogP 3.25 TPSA 22.8 | ✓ Ro5 | ✓ Clean |
Cn1ncn(-c2ccc(Cl)c(Cl)c2)c1=S
|
| ZINC1530940 ZINC | 1.000 | 289.4 Da LogP 3.92 TPSA 29.5 | ✓ Ro5 | ✓ Clean |
CCCCOc1ccc(C(=O)CCN2CCCCC2)cc1
|
| ZINC1533832 ZINC | 1.000 | 298.1 Da LogP 0.80 TPSA 144.5 | ✓ Ro5 | ✓ Clean |
CC(Oc1ccc(O)cc1)(P(=O)(O)O)P(=O)(O)O
|
| ZINC162768 ZINC | 1.000 | 208.3 Da LogP 1.43 TPSA 49.4 | ✓ Ro5 | ✓ Clean |
C=CCN1C(=O)NC2(CCCCC2)C1=O
|
| ZINC194891 ZINC | 1.000 | 299.3 Da LogP 2.37 TPSA 81.7 | ✓ Ro5 | ✓ Clean |
CCOC(=O)c1sc(NC(C)=O)c(C(=O)OCC)c1C
|
| ZINC19774718 ZINC | 1.000 | 402.5 Da LogP 3.69 TPSA 43.8 | ✓ Ro5 | ✓ Clean |
O=C(c1ccc(C#CC2(O)CCCCC2)cc1)N1CCN(Cc2ccccc2)CC1
|
| ZINC19796082 ZINC | 1.000 | 298.4 Da LogP 2.20 TPSA 50.3 | ✓ Ro5 | ✓ Clean |
Cc1cc(-c2ccccc2)nnc1NCCN1CCOCC1
|
| ZINC20058159 ZINC | 1.000 | 388.5 Da LogP 1.09 TPSA 95.7 | ✓ Ro5 | ✓ Clean |
NS(=O)(=O)c1ccc(NC(=O)CN2CCN(Cc3ccccc3)CC2)cc1
|
| ZINC20149677 ZINC | 1.000 | 379.1 Da LogP 1.88 TPSA 54.5 | ✓ Ro5 | ✓ Clean |
O=C(CN1CCOCC1)Nc1ncc(Br)cc1Br
|
| ZINC245238316 ZINC | 1.000 | 360.5 Da LogP 3.12 TPSA 68.3 | ✓ Ro5 | ✓ Clean |
CCCCS(=O)(=O)/C=C/[C@H]1[C@H]2C=C[C@@H](C2)[C@H…
|
| ZINC245238317 ZINC | 1.000 | 360.5 Da LogP 3.12 TPSA 68.3 | ✓ Ro5 | ✓ Clean |
CCCCS(=O)(=O)/C=C/[C@@H]1[C@H]2C=C[C@@H](C2)[C@…
|
| ZINC245377354 ZINC | 1.000 | 360.5 Da LogP 3.12 TPSA 68.3 | ✓ Ro5 | ✓ Clean |
CCCCS(=O)(=O)/C=C\[C@H]1[C@H]2C=C[C@@H](C2)[C@H…
|
| ZINC245377355 ZINC | 1.000 | 360.5 Da LogP 3.12 TPSA 68.3 | ✓ Ro5 | ✓ Clean |
CCCCS(=O)(=O)/C=C\[C@@H]1[C@H]2C=C[C@@H](C2)[C@…
|
| ZINC247814 ZINC | 1.000 | 296.4 Da LogP 3.39 TPSA 36.9 | ✓ Ro5 | ✓ Clean |
C1CCC2(CC1)OCC1(CO2)COC2(CCCCC2)OC1
|
| ZINC2488915 ZINC | 1.000 | 370.4 Da LogP 3.01 TPSA 61.3 | ✓ Ro5 | ✓ Clean |
Cc1cccc(-c2c3c(=O)n(C)c(=O)n(C)c3c3cnc4ccccc4n2…
|
| ZINC2498105 ZINC | 1.000 | 249.3 Da LogP 2.42 TPSA 81.2 | ✓ Ro5 | ✓ Clean |
Cc1cc(NC(=O)c2cc(CC(C)C)on2)no1
|
| ZINC2558856 ZINC | 1.000 | 278.3 Da LogP 1.90 TPSA 86.8 | ✓ Ro5 | ✓ Clean |
CC1(C)N(O)C(c2ccc(C(=O)O)cc2)=[N+]([O-])C1(C)C
|
| ZINC2658956 ZINC | 1.000 | 388.4 Da LogP 3.56 TPSA 76.6 | ✓ Ro5 | ✓ Clean |
CCc1nc2ccccc2c(C(=O)OCCN2C(=O)c3ccccc3C2=O)c1C
|
| ZINC309207 ZINC | 1.000 | 274.3 Da LogP 3.56 TPSA 43.1 | ✓ Ro5 | ✓ Clean |
Cc1ccc(-c2nc3ccccc3n3c(C)nnc23)cc1
|
| ZINC3159235 ZINC | 1.000 | 274.4 Da LogP 2.43 TPSA 76.7 | ✓ Ro5 | ✓ Clean |
CCCCNC(=O)OC[C@@H](CC)NC(=O)OC(C)C
|
| ZINC3159236 ZINC | 1.000 | 274.4 Da LogP 2.43 TPSA 76.7 | ✓ Ro5 | ✓ Clean |
CCCCNC(=O)OC[C@H](CC)NC(=O)OC(C)C
|
| ZINC3171606 ZINC | 1.000 | 360.5 Da LogP 3.12 TPSA 68.3 | ✓ Ro5 | ✓ Clean |
CCCCS(=O)(=O)/C=C/[C@@H]1[C@@H]2C=C[C@@H](C2)[C…
|
| ZINC3206551 ZINC | 1.000 | 327.5 Da LogP 4.82 TPSA 44.7 | ✓ Ro5 | ✓ Clean |
Cc1ccc(N(C(=O)NC2CCCCC2)C2=NCCCCC2)cc1
|
| ZINC3421082 ZINC | 1.000 | 281.4 Da LogP 2.19 TPSA 68.0 | ✓ Ro5 | ✓ Clean |
C=CCNC(=O)CSc1nnc(-c2cccs2)o1
|
| ZINC3874317 ZINC | 1.000 | 318.2 Da LogP 1.69 TPSA 151.6 | 1 viol. | Alert |
O=c1c(O)c(-c2cc(O)c(O)c(O)c2)oc2cc(O)cc(O)c12
|
| ZINC4488774 ZINC | 1.000 | 341.4 Da LogP 3.04 TPSA 77.0 | ✓ Ro5 | ✓ Clean |
CCOc1cc([C@H]2CC(=O)Nc3cc4c(cc32)OCCO4)ccc1O
|
| ZINC469732 ZINC | 1.000 | 313.4 Da LogP 1.49 TPSA 72.4 | ✓ Ro5 | ✓ Clean |
C[C@@H]1CN(S(=O)(=O)c2cccc3nsnc23)C[C@@H](C)O1
|
| ZINC469733 ZINC | 1.000 | 313.4 Da LogP 1.49 TPSA 72.4 | ✓ Ro5 | ✓ Clean |
C[C@H]1CN(S(=O)(=O)c2cccc3nsnc23)C[C@H](C)O1
|
| ZINC5142857 ZINC | 1.000 | 376.4 Da LogP 3.07 TPSA 69.6 | ✓ Ro5 | ✓ Clean |
Cc1ccccc1C(=O)c1cccn1CC(=O)NCc1ccc2c(c1)OCO2
|
| ZINC53876 ZINC | 1.000 | 271.4 Da LogP 3.39 TPSA 47.0 | ✓ Ro5 | ✓ Clean |
CC1(C)CC(=O)c2cc3c(nc2C1)CC(C)(C)CC3=O
|
| ZINC5541572 ZINC | 1.000 | 365.5 Da LogP 3.87 TPSA 61.4 | ✓ Ro5 | ✓ Clean |
Cc1ccc(NC(=O)N2Cc3ccccc3C[C@@H]2C(=O)NC(C)(C)C)…
|
| ZINC5541574 ZINC | 1.000 | 365.5 Da LogP 3.87 TPSA 61.4 | ✓ Ro5 | ✓ Clean |
Cc1ccc(NC(=O)N2Cc3ccccc3C[C@H]2C(=O)NC(C)(C)C)c…
|
| ZINC5650743 ZINC | 1.000 | 222.3 Da LogP 0.07 TPSA 57.2 | ✓ Ro5 | ✓ Clean |
CCOCCOCCOCCOCCO
|
| ZINC6403917 ZINC | 1.000 | 354.4 Da LogP 0.11 TPSA 84.8 | ✓ Ro5 | ✓ Clean |
CCOCCOCCOCCOCCOCCOCCOCCO
|
| ZINC658193 ZINC | 1.000 | 353.4 Da LogP 4.19 TPSA 47.5 | ✓ Ro5 | ✓ Clean |
c1ccc2c(c1)OC[C@@H](c1csc3ncnc(N4CCCCC4)c13)O2
|
| ZINC658195 ZINC | 1.000 | 353.4 Da LogP 4.19 TPSA 47.5 | ✓ Ro5 | ✓ Clean |
c1ccc2c(c1)OC[C@H](c1csc3ncnc(N4CCCCC4)c13)O2
|
| ZINC688746 ZINC | 1.000 | 428.6 Da LogP 4.29 TPSA 61.2 | ✓ Ro5 | Alert |
CCOC(=O)CSc1nc2sc3c(c2c(=O)n1Cc1ccccc1)C[C@@H](…
|
| ZINC858837 ZINC | 1.000 | 365.5 Da LogP 4.12 TPSA 59.2 | ✓ Ro5 | ✓ Clean |
Cc1ccccc1-c1nnc(SCC(=O)N2CCCc3ccccc32)o1
|
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
CHEMBL1201217
ChEMBL
CHEMBL1369115
ChEMBL
CHEMBL1365455
ChEMBL
CHEMBL1557241
ChEMBL
CHEMBL1255647
ChEMBL
CHEMBL1554440
ChEMBL
CHEMBL447001
ChEMBL
MYC
ChEMBL
CHEMBL1314530
ChEMBL
CHEMBL1437179
ChEMBL
CHEMBL1441633
ChEMBL
CHEMBL278819
ChEMBL
CHEMBL283013
ChEMBL
CHEMBL290543
ChEMBL
CHEMBL334378
ChEMBL
CHEMBL1316566
ChEMBL
CHEMBL1316809
ChEMBL
CHEMBL1328764
ChEMBL
CHEMBL1331446
ChEMBL
CHEMBL1332664
ChEMBL
CHEMBL1367070
ChEMBL
CHEMBL1368926
ChEMBL
CHEMBL1370627
ChEMBL
CHEMBL1377741
ChEMBL
CHEMBL1399009
ChEMBL
CHEMBL1411815
ChEMBL
CHEMBL1476934
ChEMBL
CHEMBL1490928
ChEMBL
CHEMBL1518113
ChEMBL
CHEMBL1533483
ChEMBL
CHEMBL1557571
ChEMBL
CHEMBL1558944
ChEMBL
CHEMBL1565486
ChEMBL
CHEMBL1571741
ChEMBL
CHEMBL1578624
ChEMBL
CHEMBL1583181
ChEMBL
CHEMBL1597010
ChEMBL
CHEMBL2002223
ChEMBL
CHEMBL261122
ChEMBL
CHEMBL452894
ChEMBL
CHEMBL1311020
ChEMBL
CHEMBL1384241
ChEMBL
CHEMBL1579689
ChEMBL
CHEMBL3214529
ChEMBL
CHEMBL1257014
ChEMBL
CHEMBL1302829
ChEMBL
CHEMBL1303454
ChEMBL
CHEMBL1319357
ChEMBL
CHEMBL1323269
ChEMBL
CHEMBL1333942
ChEMBL
CHEMBL1338181
ChEMBL
CHEMBL1354047
ChEMBL
CHEMBL1393861
ChEMBL
CHEMBL1409194
ChEMBL
CHEMBL1417331
ChEMBL
CHEMBL1424917
ChEMBL
CHEMBL1424953
ChEMBL
CHEMBL1453831
ChEMBL
CHEMBL1464608
ChEMBL
CHEMBL1488072
ChEMBL
CHEMBL1505639
ChEMBL
CHEMBL1507838
ChEMBL
CHEMBL1533297
ChEMBL
CHEMBL1544372
ChEMBL
CHEMBL158
ChEMBL
CHEMBL1588490
ChEMBL
CHEMBL1596380
ChEMBL
CHEMBL1598617
ChEMBL
CHEMBL1605481
ChEMBL
CHEMBL1609692
ChEMBL
CHEMBL1332535
ChEMBL
CHEMBL1337238
ChEMBL
CHEMBL1346549
ChEMBL
CHEMBL1359092
ChEMBL
CHEMBL1369930
ChEMBL
CHEMBL1408165
ChEMBL
CHEMBL1447240
ChEMBL
CHEMBL1464890
ChEMBL
CHEMBL1472927
ChEMBL
CHEMBL1477690
ChEMBL
CHEMBL1528872
ChEMBL
CHEMBL1559048
ChEMBL
CHEMBL1574245
ChEMBL
CHEMBL565812
ChEMBL
CHEMBL1335264
ChEMBL
CHEMBL1340209
ChEMBL
CHEMBL1372234
ChEMBL
CHEMBL1404296
ChEMBL
CHEMBL1406538
ChEMBL
CHEMBL1414852
ChEMBL
CHEMBL1432786
ChEMBL
CHEMBL1497075
ChEMBL
CHEMBL1507011
ChEMBL
CHEMBL1508301
ChEMBL
CHEMBL1550700
ChEMBL
CHEMBL1584054
ChEMBL
CHEMBL1602145
ChEMBL
CHEMBL1605151
ChEMBL
CHEMBL192009
ChEMBL
CHEMBL3193247