Length
144
Pocket druggability (P2Rank · AlphaFold DB model)
0.083
Metabolic reactions
2
Chokepoint
No
Direct ligand evidence
0
161 total records
Functional annotation
1 EC
2 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: 39.437%. This target also has a predicted binding pocket (FPocket 0.46) — check the ligand evidence before deprioritizing on off-target risk alone.
Microbiome similarity
74 of 4744 screened genomes (1.6%) have a significant similarity hit. This target also has a predicted binding pocket (FPocket 0.46) — check the ligand evidence before deprioritizing on off-target risk alone.
Mixed conservation
Core/accessory calls are not fully concordant.
Weak second pocket-predictor signal
P2Rank predicted binding-site probability 0.08.
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 (%)
- 39.437 Lower values reduce human off-target concern.
- Human E-value
- 3.82e-06
- Gut microbiome similarity
- 1.6% of screened genomes Lower prevalence suggests narrower overlap with the screened gut microbiome.
Essentiality
- Essential (DEG)
- Y
- DEG identity (%)
- 54.167 Higher values support similarity to known essential genes.
- DEG E-value
- 9.87e-55 Smaller values mean stronger essential-gene similarity.
Structure confidence
- ColabFold pLDDT
- 97.03 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)
0.083
Druggability (FPocket)
0.456
ColabFold model
Core conservation
Accessory gene
Gut microbiome
74 / 4744
genomes with a hit
Sequence
Primary amino-acid sequence viewer.
MFSTILIVCTGNICRSPIGERYLQQLLPSKNISSAGTQALVDHEADQSADEVARKNGISLAGHLGRQFTSKLSKEYELILVMEKNHIEQISNIAPEARGKTMLFGHWLEQRDIPDPYRKSEEAFASVFKLIEQSALLWAEKLKA
Functional annotations
Enzyme classification and Gene Ontology terms linked to this protein.
1 EC
2 GO
Subcellular localization
- Localization
- Cytoplasmic
Enzyme Commission (EC)
1Gene Ontology (GO)
2- GO:0006470 The process of removing one or more phosphoric residues from a protein.
- GO:0004725 Catalysis of the reaction: protein tyrosine phosphate + H2O = protein tyrosine + phosphate.
Sequence domains and features
Domain and signature matches imported from InterPro and related databases.
20 records
Show feature table
| Start | End | DB | Term | Name |
|---|---|---|---|---|
| 1 | 143 | Gene3D | G3DSA:3.40.50.2300 | - |
| 4 | 137 | PANTHER | PTHR11717 | LOW MOLECULAR WEIGHT PROTEIN TYROSINE PHOSPHATASE |
| 1 | 144 | FunFam | G3DSA:3.40.50.2300:FF:000041 | Low molecular weight protein-tyrosine-phosphatase |
| 5 | 135 | Pfam | PF01451 | Low molecular weight phosphotyrosine protein phosphatase |
| 5 | 135 | InterPro | IPR023485 | Phosphotyrosine protein phosphatase I |
| 3 | 141 | SMART | SM00226 | LMWPc_2 |
| 3 | 141 | InterPro | IPR023485 | Phosphotyrosine protein phosphatase I |
| 75 | 90 | PRINTS | PR00719 | LMW phosphotyrosine protein phosphatase signature |
| 75 | 90 | InterPro | IPR017867 | Protein-tyrosine phosphatase, low molecular weight |
| 97 | 110 | PRINTS | PR00719 | LMW phosphotyrosine protein phosphatase signature |
| 97 | 110 | InterPro | IPR017867 | Protein-tyrosine phosphatase, low molecular weight |
| 113 | 128 | PRINTS | PR00719 | LMW phosphotyrosine protein phosphatase signature |
| 113 | 128 | InterPro | IPR017867 | Protein-tyrosine phosphatase, low molecular weight |
| 41 | 57 | PRINTS | PR00719 | LMW phosphotyrosine protein phosphatase signature |
| 41 | 57 | InterPro | IPR017867 | Protein-tyrosine phosphatase, low molecular weight |
| 5 | 22 | PRINTS | PR00719 | LMW phosphotyrosine protein phosphatase signature |
| 5 | 22 | InterPro | IPR017867 | Protein-tyrosine phosphatase, low molecular weight |
| 5 | 140 | CDD | cd16343 | LMWPTP |
| 2 | 142 | SUPERFAMILY | SSF52788 | Phosphotyrosine protein phosphatases I |
| 2 | 142 | InterPro | IPR036196 | Phosphotyrosine protein phosphatase I superfamily |
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
0.083
Likely same site as FPocket 2
1.1 Å
7 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
0.456
Likely same site as P2Rank 1
1.1 Å
7 shared residues
100% of smaller site
Show in viewer
Surrounding area
Pocket 2
FPocket #1
0.258
Surrounding area
Residue sets
UniProt: Active site:115-115
Proton donor
UniProt: Active site:15-15
UniProt: Active site:9-9
Nucleophile
Binding pockets · P2Rank
Druggability (P2Rank): high ≥ 0.5 · medium 0.2–0.49 · low < 0.2
Pocket 1
P2Rank #1
0.121
Likely same site as FPocket 1
0.4 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 #1
0.466
Likely same site as P2Rank 1
0.4 Å
8 shared residues
100% of smaller site
Show in viewer
Surrounding area
Pocket 2
FPocket #3
0.246
Surrounding area
Residue sets
UniProt: Active site:115-115
Proton donor
UniProt: Active site:15-15
UniProt: Active site:9-9
Nucleophile
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_Q48451
|
AlphaFold DB | — | — | full sequence | — | Viewing |
|
ColabFold
VK055_5016
|
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.
161 records
Chemistry signal
Structural and bioactivity evidence are both available for this target.
Direct evidence
0
same-protein records
Transferred evidence
111
records from similar proteins
Structural ligands
11
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 |
|---|---|---|---|---|---|---|
| 4NP RCSB PDB | P40347 | 219.1 Da LogP 1.07 TPSA 109.9 | ✓ Ro5 | ✓ Clean |
c1cc(ccc1[N+](=O)[O-])OP(=O)(O)O
|
|
| 6LJ RCSB PDB | P11064 | 370.5 Da LogP 5.06 TPSA 52.0 | 1 viol. | ✓ Clean |
c1ccc(c(c1)C#N)c2cc(c3ccccc3n2)NCCCN4CCCCC4
|
|
| 6VX RCSB PDB | P24666 | 348.4 Da LogP 2.86 TPSA 96.4 | ✓ Ro5 | ✓ Clean |
c1ccc(cc1)[C@@H](C(=O)Nc2nc3ccccc3s2)S(=O)(=O)O
|
|
| 6VY RCSB PDB | P24666 | 291.3 Da LogP 2.25 TPSA 83.5 | ✓ Ro5 | ✓ Clean |
c1ccc(cc1)[C@@H](C(=O)Nc2ccccc2)S(=O)(=O)O
|
|
| ADE RCSB PDB | P40347 | 135.1 Da LogP -0.06 TPSA 80.5 | ✓ Ro5 | ✓ Clean |
c1[nH]c2c(n1)c(ncn2)N
|
|
| B85 RCSB PDB | P24666 | 172.1 Da LogP 1.36 TPSA 57.5 | ✓ Ro5 | ✓ Clean |
c1ccc(cc1)CP(=O)(O)O
|
|
| MOO RCSB PDB | P11064 | 159.9 Da LogP -2.62 TPSA 80.3 | ✓ Ro5 | ✓ Clean |
[O-][Mo](=O)(=O)[O-]
|
|
| NLA RCSB PDB | P24666 | 186.2 Da LogP 2.47 TPSA 37.3 | ✓ Ro5 | ✓ Clean |
c1ccc2c(c1)cccc2CC(=O)O
|
|
| PMS RCSB PDB | P24666 | 172.2 Da LogP 1.07 TPSA 54.4 | ✓ Ro5 | ✓ Clean |
c1ccc(cc1)CS(=O)(=O)O
|
|
| VO4 RCSB PDB | P11064 | 114.9 Da LogP -3.69 TPSA 86.2 | ✓ Ro5 | ✓ Clean |
[O-][V](=O)([O-])[O-]
|
|
| WE7 RCSB PDB | P24666 | 384.3 Da LogP 4.69 TPSA 69.6 | ✓ Ro5 | ✓ Clean |
Cc1ccccc1c2nc-3c(ncn(c3n2)Cc4c(cccc4Cl)Cl)N
|
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 |
|---|---|---|---|---|---|---|
| CHEMBL5218807 ChEMBL | P24666 | 8.92 ~1.2 nM | 388.0 Da LogP 2.44 TPSA 95.5 | ✓ Ro5 | ✓ Clean |
Cc1c(Br)cc(NC(=O)NS(=O)(=O)O)cc1Br
|
| CHEMBL4875137 ChEMBL | P24666 | 8.22 ~6.0 nM | 385.3 Da LogP 4.09 TPSA 82.5 | ✓ Ro5 | ✓ Clean |
Cc1ccccc1-c1nc2c(N)ncn(Cc3c(Cl)cncc3Cl)c-2n1
|
| CHEMBL5219822 ChEMBL | P24666 | 8.10 ~7.9 nM | 397.3 Da LogP 1.37 TPSA 143.0 | ✓ Ro5 | Alert |
N.O=C(Nc1ccc(N2CCOCC2)c(Br)c1)NS(=O)(=O)O
|
| CHEMBL5220114 ChEMBL | P41498 | 7.44 ~36.3 nM | 379.2 Da LogP 1.11 TPSA 95.9 | ✓ Ro5 | Alert |
O=C(CS(=O)(=O)O)Nc1ccc(N2CCOCC2)c(Br)c1
|
| DWT ChEMBL | P24666 | 7.40 ~39.8 nM | 503.5 Da LogP 5.75 TPSA 97.6 | 2 viol. | ✓ Clean |
Cc1ccc(cc1Nc2c3cn(nc3nc(n2)c4cccnc4)C)C(=O)Nc5c…
|
| CHEMBL5218783 ChEMBL | P24666 | 7.31 ~49.0 nM | 240.3 Da LogP 0.23 TPSA 143.4 | ✓ Ro5 | ✓ Clean |
N.O=C(Nc1nccs1)NS(=O)(=O)O
|
| CHEMBL5220687 ChEMBL | P24666 | 7.25 ~56.2 nM | 290.3 Da LogP 1.38 TPSA 143.4 | ✓ Ro5 | ✓ Clean |
N.O=C(Nc1nc2ccccc2s1)NS(=O)(=O)O
|
| CHEMBL5219519 ChEMBL | P41498 | 7.21 ~61.7 nM | 387.0 Da LogP 2.35 TPSA 83.5 | ✓ Ro5 | ✓ Clean |
Cc1c(Br)cc(NC(=O)CS(=O)(=O)O)cc1Br
|
| CHEMBL4857535 ChEMBL | P24666 | 7.08 ~83.2 nM | 295.1 Da LogP 2.11 TPSA 82.5 | ✓ Ro5 | ✓ Clean |
Nc1ncn(Cc2c(Cl)cncc2Cl)c2ncnc1-2
|
| CHEMBL4855952 ChEMBL | P24666 | 7.06 ~87.1 nM | 384.3 Da LogP 4.69 TPSA 69.6 | ✓ Ro5 | ✓ Clean |
Cc1cccc(-c2nc3c(N)ncn(Cc4c(Cl)cccc4Cl)c-3n2)c1
|
| CHEMBL4874911 ChEMBL | P24666 | 6.98 ~104.7 nM | 370.2 Da LogP 4.38 TPSA 69.6 | ✓ Ro5 | ✓ Clean |
Nc1ncn(Cc2c(Cl)cccc2Cl)c2nc(-c3ccccc3)nc1-2
|
| CHEMBL4848127 ChEMBL | P24666 | 6.97 ~107.2 nM | 400.3 Da LogP 4.39 TPSA 78.9 | ✓ Ro5 | ✓ Clean |
COc1ccccc1-c1nc2c(N)ncn(Cc3c(Cl)cccc3Cl)c-2n1
|
| CHEMBL4873827 ChEMBL | P24666 | 6.93 ~117.5 nM | 388.2 Da LogP 4.52 TPSA 69.6 | ✓ Ro5 | ✓ Clean |
Nc1ncn(Cc2c(Cl)cccc2Cl)c2nc(-c3ccc(F)cc3)nc1-2
|
| CHEMBL4859307 ChEMBL | P24666 | 6.92 ~120.2 nM | 384.3 Da LogP 4.69 TPSA 69.6 | ✓ Ro5 | ✓ Clean |
Cc1ccc(-c2nc3c(N)ncn(Cc4c(Cl)cccc4Cl)c-3n2)cc1
|
| CHEMBL5220615 ChEMBL | P24666 | 6.92 ~120.2 nM | 233.2 Da LogP 0.77 TPSA 130.5 | ✓ Ro5 | ✓ Clean |
N.O=C(Nc1ccccc1)NS(=O)(=O)O
|
| CHEMBL4858034 ChEMBL | P24666 | 6.83 ~147.9 nM | 388.2 Da LogP 4.52 TPSA 69.6 | ✓ Ro5 | ✓ Clean |
Nc1ncn(Cc2c(Cl)cccc2Cl)c2nc(-c3ccccc3F)nc1-2
|
| CHEMBL4861843 ChEMBL | P24666 | 6.77 ~169.8 nM | 404.7 Da LogP 5.04 TPSA 69.6 | 1 viol. | ✓ Clean |
Nc1ncn(Cc2c(Cl)cccc2Cl)c2nc(-c3ccccc3Cl)nc1-2
|
| CHEMBL4794972 ChEMBL | Q9D358 | 6.70 ~199.5 nM | 463.1 Da LogP 4.09 TPSA 83.5 | ✓ Ro5 | ✓ Clean |
Cc1c(Br)cc(NC(=O)C(c2ccccc2)S(=O)(=O)O)cc1Br
|
| CHEMBL5220051 ChEMBL | P24666 | 6.70 ~199.5 nM | 317.3 Da LogP 1.03 TPSA 139.5 | ✓ Ro5 | ✓ Clean |
O=C(CS(=O)(=O)O)Nc1nc2ccc([N+](=O)[O-])cc2s1
|
| CHEMBL1765349 ChEMBL | P24666 | 6.66 ~218.8 nM | 564.6 Da LogP 6.47 TPSA 116.5 | 2 viol. | ✓ Clean |
O=C(O)c1ccc(COc2cccc(/C=C3\S/C(=N\c4ccccc4)N(Cc…
|
| CHEMBL4847980 ChEMBL | P24666 | 6.62 ~239.9 nM | 294.1 Da LogP 2.72 TPSA 69.6 | ✓ Ro5 | ✓ Clean |
Nc1ncn(Cc2c(Cl)cccc2Cl)c2ncnc1-2
|
| CHEMBL4870698 ChEMBL | P24666 | 6.62 ~239.9 nM | 388.2 Da LogP 4.52 TPSA 69.6 | ✓ Ro5 | ✓ Clean |
Nc1ncn(Cc2c(Cl)cccc2Cl)c2nc(-c3cccc(F)c3)nc1-2
|
| CHEMBL4868378 ChEMBL | P24666 | 6.61 ~245.5 nM | 395.3 Da LogP 4.25 TPSA 93.4 | ✓ Ro5 | ✓ Clean |
N#Cc1ccccc1-c1nc2c(N)ncn(Cc3c(Cl)cccc3Cl)c-2n1
|
| CHEMBL515146 ChEMBL | P24666 | 6.57 ~269.2 nM | 436.5 Da LogP 5.83 TPSA 90.9 | 1 viol. | Alert |
O=c1c(Cc2ccc(-c3ccccc3)cc2)c(-c2ccc(O)cc2)oc2cc…
|
| CHEMBL4857590 ChEMBL | P24666 | 6.54 ~288.4 nM | 404.7 Da LogP 5.04 TPSA 69.6 | 1 viol. | ✓ Clean |
Nc1ncn(Cc2c(Cl)cccc2Cl)c2nc(-c3ccc(Cl)cc3)nc1-2
|
| CHEMBL5218478 ChEMBL | P24666 | 6.52 ~302.0 nM | 350.4 Da LogP 0.53 TPSA 130.5 | ✓ Ro5 | ✓ Clean |
CS(=O)(=O)c1ccc2nc(NC(=O)CS(=O)(=O)O)sc2c1
|
| CHEMBL5219403 ChEMBL | P24666 | 6.52 ~302.0 nM | 369.4 Da LogP 1.36 TPSA 116.7 | ✓ Ro5 | ✓ Clean |
O=C(CS(=O)(=O)O)Nc1nc2ccc(C(=O)N3CCCC3)cc2s1
|
| CHEMBL4852414 ChEMBL | P24666 | 6.51 ~309.0 nM | 308.2 Da LogP 3.02 TPSA 69.6 | ✓ Ro5 | ✓ Clean |
Cc1nc2c(N)ncn(Cc3c(Cl)cccc3Cl)c-2n1
|
| CHEMBL2396718 ChEMBL | P24666 | 6.47 ~338.8 nM | 503.9 Da LogP 5.46 TPSA 109.0 | 2 viol. | ✓ Clean |
CCCNC(=O)COc1ccc(-c2oc3cc(O)c(C(=O)O)cc3c2C#Cc2…
|
| CHEMBL4846731 ChEMBL | P24666 | 6.42 ~380.2 nM | 404.7 Da LogP 5.04 TPSA 69.6 | 1 viol. | ✓ Clean |
Nc1ncn(Cc2c(Cl)cccc2Cl)c2nc(-c3cccc(Cl)c3)nc1-2
|
| CHEMBL5218609 ChEMBL | P24666 | 6.40 ~398.1 nM | 331.3 Da LogP 1.34 TPSA 139.5 | ✓ Ro5 | ✓ Clean |
Cc1cc([N+](=O)[O-])c2nc(NC(=O)CS(=O)(=O)O)sc2c1
|
| CHEMBL5219065 ChEMBL | P24666 | 6.40 ~398.1 nM | 317.3 Da LogP 1.03 TPSA 139.5 | ✓ Ro5 | ✓ Clean |
O=C(CS(=O)(=O)O)Nc1nc2cc([N+](=O)[O-])ccc2s1
|
| CHEMBL5745842 ChEMBL | P24666 | 6.30 ~501.2 nM | 459.6 Da LogP 4.38 TPSA 69.3 | ✓ Ro5 | ✓ Clean |
CN(C)CCNC(=O)c1ccc(-c2cc(NCCCC3CCCNC3)c3ccccc3n…
|
| CHEMBL5755476 ChEMBL | P24666 | 6.30 ~501.2 nM | 485.7 Da LogP 4.82 TPSA 78.1 | ✓ Ro5 | ✓ Clean |
O=C(NCC1CCNCC1)c1ccc(-c2cc(NCCCC3CCCNC3)c3ccccc…
|
| CHEMBL5772777 ChEMBL | P24666 | 6.30 ~501.2 nM | 451.6 Da LogP 6.93 TPSA 37.4 | 1 viol. | ✓ Clean |
CCN1CCC(Cc2cccc(Nc3cc(-c4ccc(OC)cc4)nc4ccccc34)…
|
| CHEMBL5777728 ChEMBL | P24666 | 6.30 ~501.2 nM | 401.6 Da LogP 6.31 TPSA 37.0 | 1 viol. | ✓ Clean |
c1ccc2c(NCCCC3CCCNC3)cc(-c3ccc4ccsc4c3)nc2c1
|
| CHEMBL5778866 ChEMBL | P24666 | 6.30 ~501.2 nM | 370.5 Da LogP 4.97 TPSA 60.7 | ✓ Ro5 | ✓ Clean |
N#Cc1ccccc1-c1cc(NCCCC2CCCNC2)c2ccccc2n1
|
| CHEMBL5783597 ChEMBL | P24666 | 6.30 ~501.2 nM | 387.9 Da LogP 6.36 TPSA 28.2 | 1 viol. | ✓ Clean |
CN(C)Cc1cccc(Nc2cc(-c3cccc(Cl)c3)nc3ccccc23)c1
|
| CHEMBL5787581 ChEMBL | P24666 | 6.30 ~501.2 nM | 416.6 Da LogP 4.73 TPSA 66.1 | ✓ Ro5 | ✓ Clean |
CC(=O)NCc1ccc(-c2cc(NCCCC3CCCNC3)c3ccccc3n2)cc1
|
| CHEMBL5788280 ChEMBL | P24666 | 6.30 ~501.2 nM | 446.6 Da LogP 4.21 TPSA 86.3 | ✓ Ro5 | ✓ Clean |
O=C(NCCCO)c1ccc(-c2cc(NCCCC3CCCNC3)c3ccccc3n2)c…
|
| CHEMBL5811959 ChEMBL | P24666 | 6.30 ~501.2 nM | 425.5 Da LogP 5.49 TPSA 46.6 | 1 viol. | ✓ Clean |
COc1ccc(-c2cc(Nc3cccc(CN4CCOCC4)c3)c3ccccc3n2)c…
|
| CHEMBL5812199 ChEMBL | P24666 | 6.30 ~501.2 nM | 357.4 Da LogP 5.06 TPSA 56.3 | 1 viol. | ✓ Clean |
COc1ccc(-c2cc(Nc3ccc(OC)nc3)c3ccccc3n2)cc1
|
| CHEMBL5821488 ChEMBL | P24666 | 6.30 ~501.2 nM | 441.6 Da LogP 6.20 TPSA 37.4 | 1 viol. | ✓ Clean |
COc1ccc(-c2cc(Nc3cccc(CN4CCSCC4)c3)c3ccccc3n2)c…
|
| CHEMBL5828763 ChEMBL | P24666 | 6.30 ~501.2 nM | 388.5 Da LogP 4.19 TPSA 80.0 | ✓ Ro5 | ✓ Clean |
NC(=O)c1ccc(-c2cc(NCCCC3CCCNC3)c3ccccc3n2)cc1
|
| CHEMBL5843673 ChEMBL | P24666 | 6.30 ~501.2 nM | 458.6 Da LogP 4.57 TPSA 66.5 | ✓ Ro5 | ✓ Clean |
O=C(c1ccc(-c2cc(NCCCC3CCCNC3)c3ccccc3n2)cc1)N1C…
|
| CHEMBL5858283 ChEMBL | P24666 | 6.30 ~501.2 nM | 401.6 Da LogP 6.31 TPSA 37.0 | 1 viol. | ✓ Clean |
c1ccc2c(NCCCC3CCCNC3)cc(-c3ccc4sccc4c3)nc2c1
|
| CHEMBL5863348 ChEMBL | P24666 | 6.30 ~501.2 nM | 391.6 Da LogP 5.82 TPSA 37.0 | 1 viol. | ✓ Clean |
CSc1ccccc1-c1cc(NCCCC2CCCNC2)c2ccccc2n1
|
| CHEMBL5863654 ChEMBL | P24666 | 6.30 ~501.2 nM | 441.6 Da LogP 4.74 TPSA 89.8 | ✓ Ro5 | ✓ Clean |
N#CCCNC(=O)c1ccc(-c2cc(NCCCC3CCCNC3)c3ccccc3n2)…
|
| CHEMBL5863697 ChEMBL | P24666 | 6.30 ~501.2 nM | 398.6 Da LogP 5.59 TPSA 41.9 | 1 viol. | ✓ Clean |
Cn1ccc2cc(-c3cc(NCCCC4CCCNC4)c4ccccc4n3)ccc21
|
| CHEMBL5865045 ChEMBL | P24666 | 6.30 ~501.2 nM | 457.6 Da LogP 4.14 TPSA 69.3 | ✓ Ro5 | ✓ Clean |
O=C(c1ccc(-c2cc(NCCCC3CCCNC3)c3ccccc3n2)cc1)N1C…
|
| CHEMBL5865295 ChEMBL | P24666 | 6.30 ~501.2 nM | 429.5 Da LogP 5.99 TPSA 46.2 | 1 viol. | ✓ Clean |
FC(F)(F)Oc1ccccc1-c1cc(NCCCC2CCCNC2)c2ccccc2n1
|
| CHEMBL5869621 ChEMBL | P24666 | 6.30 ~501.2 nM | 421.6 Da LogP 6.35 TPSA 37.0 | 1 viol. | ✓ Clean |
c1cc2c3c(cc(-c4cc(NCCCC5CCCNC5)c5ccccc5n4)cc3c1…
|
| CHEMBL5880327 ChEMBL | P24666 | 6.30 ~501.2 nM | 515.7 Da LogP 4.55 TPSA 78.5 | 1 viol. | ✓ Clean |
O=C(NCCCN1CCOCC1)c1ccc(-c2cc(NCCCC3CCCNC3)c3ccc…
|
| CHEMBL5880576 ChEMBL | P24666 | 6.30 ~501.2 nM | 397.9 Da LogP 5.89 TPSA 37.0 | 1 viol. | ✓ Clean |
Fc1cc(Cl)ccc1-c1cc(NCCCC2CCCNC2)c2ccccc2n1
|
| CHEMBL5886257 ChEMBL | P24666 | 6.30 ~501.2 nM | 474.6 Da LogP 4.39 TPSA 92.3 | ✓ Ro5 | ✓ Clean |
CCOC(=O)CNC(=O)c1ccc(-c2cc(NCCCC3CCCNC3)c3ccccc…
|
| CHEMBL5891515 ChEMBL | P24666 | 6.30 ~501.2 nM | 406.5 Da LogP 4.33 TPSA 80.0 | ✓ Ro5 | ✓ Clean |
NC(=O)c1ccc(-c2cc(NCCCC3CCCNC3)c3ccccc3n2)c(F)c1
|
| CHEMBL5895978 ChEMBL | P24666 | 6.30 ~501.2 nM | 406.5 Da LogP 4.33 TPSA 80.0 | ✓ Ro5 | ✓ Clean |
NC(=O)c1ccc(-c2cc(NCCCC3CCCNC3)c3ccccc3n2)cc1F
|
| CHEMBL5897608 ChEMBL | P24666 | 6.30 ~501.2 nM | 389.5 Da LogP 5.24 TPSA 46.2 | 1 viol. | ✓ Clean |
COCc1ccc(-c2cc(NCCCC3CCCNC3)c3ccccc3n2)cc1
|
| CHEMBL5897705 ChEMBL | P24666 | 6.30 ~501.2 nM | 510.7 Da LogP 4.83 TPSA 74.3 | 1 viol. | ✓ Clean |
O=S(=O)(c1ccc(-c2cc(NCCCC3CCCNC3)c3ccccc3n2)cc1…
|
| CHEMBL5900314 ChEMBL | P24666 | 6.30 ~501.2 nM | 445.6 Da LogP 4.17 TPSA 92.1 | ✓ Ro5 | ✓ Clean |
NCCCNC(=O)c1ccc(-c2cc(NCCCC3CCCNC3)c3ccccc3n2)c…
|
| CHEMBL5900713 ChEMBL | P24666 | 6.30 ~501.2 nM | 437.6 Da LogP 6.54 TPSA 37.4 | 1 viol. | ✓ Clean |
COc1ccc(-c2cc(Nc3cccc(CC4CCN(C)CC4)c3)c3ccccc3n…
|
| CHEMBL5902431 ChEMBL | P24666 | 6.30 ~501.2 nM | 456.6 Da LogP 5.77 TPSA 66.1 | 1 viol. | ✓ Clean |
O=C(NC1CCCC1)c1ccc(-c2cc(NCCCC3CCCNC3)c3ccccc3n…
|
| CHEMBL5902805 ChEMBL | P24666 | 6.30 ~501.2 nM | 452.6 Da LogP 5.79 TPSA 40.6 | 1 viol. | ✓ Clean |
COc1ccc(-c2cc(Nc3cccc(CN4CCCN(C)CC4)c3)c3ccccc3…
|
| CHEMBL5925075 ChEMBL | P24666 | 6.30 ~501.2 nM | 437.0 Da LogP 5.11 TPSA 66.1 | 1 viol. | ✓ Clean |
CNC(=O)c1ccc(-c2cc(NCCCC3CCCNC3)c3ccccc3n2)cc1Cl
|
| CHEMBL5925675 ChEMBL | P24666 | 6.30 ~501.2 nM | 444.6 Da LogP 5.67 TPSA 48.5 | 1 viol. | ✓ Clean |
CCN(CC)C(=O)c1ccc(-c2cc(NCCCN3CCCCC3)c3ccccc3n2…
|
| CHEMBL5931863 ChEMBL | P24666 | 6.30 ~501.2 nM | 499.7 Da LogP 5.36 TPSA 78.1 | 1 viol. | ✓ Clean |
O=C(NCCC1CCCCN1)c1ccc(-c2cc(NCCCC3CCCNC3)c3cccc…
|
| CHEMBL5934985 ChEMBL | P24666 | 6.30 ~501.2 nM | 481.5 Da LogP 7.13 TPSA 37.0 | 1 viol. | ✓ Clean |
FC(F)(F)c1ccc(-c2cc(NCCCC3CCCNC3)c3ccccc3n2)c(C…
|
| CHEMBL5946013 ChEMBL | P24666 | 6.30 ~501.2 nM | 464.6 Da LogP 6.35 TPSA 66.1 | 1 viol. | ✓ Clean |
O=C(Nc1ccc(-c2cc(NCCCC3CCCNC3)c3ccccc3n2)cc1)c1…
|
| CHEMBL5954976 ChEMBL | P24666 | 6.30 ~501.2 nM | 409.5 Da LogP 6.25 TPSA 37.4 | 1 viol. | ✓ Clean |
COc1ccc(-c2cc(Nc3cccc(CN4CCCC4)c3)c3ccccc3n2)cc1
|
| CHEMBL5964614 ChEMBL | P24666 | 6.30 ~501.2 nM | 383.5 Da LogP 5.72 TPSA 37.4 | 1 viol. | ✓ Clean |
COc1ccc(-c2cc(Nc3cccc(CN(C)C)c3)c3ccccc3n2)cc1
|
| CHEMBL5966960 ChEMBL | P24666 | 6.30 ~501.2 nM | 444.6 Da LogP 5.58 TPSA 57.3 | 1 viol. | ✓ Clean |
CCN(CC)C(=O)c1ccc(-c2cc(NCCCC3CCCNC3)c3ccccc3n2…
|
| CHEMBL5975841 ChEMBL | P24666 | 6.30 ~501.2 nM | 513.7 Da LogP 5.60 TPSA 78.1 | 2 viol. | ✓ Clean |
O=C(NCCCC1CCCNC1)c1ccc(-c2cc(NCCCC3CCCNC3)c3ccc…
|
| CHEMBL5993213 ChEMBL | P24666 | 6.30 ~501.2 nM | 465.6 Da LogP 6.46 TPSA 54.5 | 1 viol. | ✓ Clean |
COc1ccc(-c2cc(Nc3cccc(CC4CCN(C(C)=O)CC4)c3)c3cc…
|
| CHEMBL6007223 ChEMBL | P24666 | 6.30 ~501.2 nM | 487.7 Da LogP 5.17 TPSA 69.3 | 1 viol. | ✓ Clean |
CCN(CC)CCNC(=O)c1ccc(-c2cc(NCCCC3CCCNC3)c3ccccc…
|
| CHEMBL6007269 ChEMBL | P24666 | 6.30 ~501.2 nM | 423.0 Da LogP 4.85 TPSA 80.0 | ✓ Ro5 | ✓ Clean |
NC(=O)c1ccc(-c2cc(NCCCC3CCCNC3)c3ccccc3n2)cc1Cl
|
| CHEMBL6010131 ChEMBL | P24666 | 6.30 ~501.2 nM | 351.4 Da LogP 5.53 TPSA 57.9 | 1 viol. | ✓ Clean |
COc1ccc(-c2cc(Nc3ccc(C#N)cc3)c3ccccc3n2)cc1
|
| CHEMBL6015596 ChEMBL | P24666 | 6.30 ~501.2 nM | 374.5 Da LogP 4.55 TPSA 63.0 | ✓ Ro5 | ✓ Clean |
NCc1ccc(-c2cc(NCCCC3CCCNC3)c3ccccc3n2)cc1
|
| CHEMBL6022356 ChEMBL | P24666 | 6.30 ~501.2 nM | 493.7 Da LogP 5.46 TPSA 78.9 | 1 viol. | ✓ Clean |
O=C(NCCc1ccncc1)c1ccc(-c2cc(NCCCC3CCCNC3)c3cccc…
|
| CHEMBL6023401 ChEMBL | P24666 | 6.30 ~501.2 nM | 351.4 Da LogP 5.53 TPSA 57.9 | 1 viol. | ✓ Clean |
COc1ccc(-c2cc(Nc3cccc(C#N)c3)c3ccccc3n2)cc1
|
| CHEMBL6026694 ChEMBL | P24666 | 6.30 ~501.2 nM | 494.7 Da LogP 4.11 TPSA 83.6 | ✓ Ro5 | ✓ Clean |
O=S(=O)(c1ccc(-c2cc(NCCCC3CCCNC3)c3ccccc3n2)cc1…
|
| CHEMBL6031656 ChEMBL | P24666 | 6.30 ~501.2 nM | 501.7 Da LogP 5.56 TPSA 69.3 | 2 viol. | ✓ Clean |
CCN(CC)CCCNC(=O)c1ccc(-c2cc(NCCCC3CCCNC3)c3cccc…
|
| CHEMBL6045380 ChEMBL | P24666 | 6.30 ~501.2 nM | 471.6 Da LogP 4.58 TPSA 78.1 | ✓ Ro5 | ✓ Clean |
O=C(NC1CCNCC1)c1ccc(-c2cc(NCCCC3CCCNC3)c3ccccc3…
|
| CHEMBL6052296 ChEMBL | P24666 | 6.30 ~501.2 nM | 478.6 Da LogP 6.02 TPSA 66.1 | 1 viol. | ✓ Clean |
O=C(NCc1ccccc1)c1ccc(-c2cc(NCCCC3CCCNC3)c3ccccc…
|
| CHEMBL5218798 ChEMBL | P24666 | 6.22 ~602.6 nM | 340.3 Da LogP 2.14 TPSA 96.4 | ✓ Ro5 | ✓ Clean |
O=C(CS(=O)(=O)O)Nc1nc2ccc(C(F)(F)F)cc2s1
|
| CHEMBL494537 ChEMBL | P24666 | 6.16 ~691.8 nM | 464.5 Da LogP 5.83 TPSA 108.0 | 1 viol. | ✓ Clean |
O=C(O)c1ccc(-c2ccc(Cc3c(-c4ccc(O)cc4)oc4ccccc4c…
|
| CHEMBL393606 ChEMBL | P24666 | 6.05 ~891.3 nM | 431.5 Da LogP 5.41 TPSA 83.9 | 1 viol. | ✓ Clean |
O=C(O)c1ccc(CN2C(=O)S/C(=C\c3ccc(Oc4ccccc4)cc3)…
|
| CHEMBL5438848 ChEMBL | P24666 | 6.05 ~891.3 nM | 472.5 Da LogP 4.37 TPSA 105.2 | ✓ Ro5 | ✓ Clean |
COc1cc(/C=C2/NC(=O)N(Cc3ccc(C)cc3)C2=O)ccc1OCc1…
|
| CHEMBL4760367 ChEMBL | P24666 | 6.00 ~1.0 µM | 393.4 Da LogP 2.77 TPSA 139.5 | ✓ Ro5 | ✓ Clean |
O=C(Nc1nc2ccc([N+](=O)[O-])cc2s1)C(c1ccccc1)S(=…
|
| CHEMBL119506 ChEMBL | P24666 | — | 289.4 Da LogP 4.65 TPSA 37.8 | ✓ Ro5 | ✓ Clean |
c1ccc(-c2nc(NC3CCCC3)c3ccccc3n2)cc1
|
| CHEMBL1256028 ChEMBL | P24666 | — | 592.1 Da LogP 4.68 TPSA 102.3 | 1 viol. | ✓ Clean |
COc1cccc2c1[C@@H]1CN(CCCCn3c(=O)[nH]c4c(sc5ncc(…
|
| CHEMBL1299479 ChEMBL | P24666 | — | 318.6 Da LogP 4.33 TPSA 33.5 | ✓ Ro5 | ✓ Clean |
CN(C)c1cc(-c2ccc(Cl)c(Cl)c2)oc(=O)c1Cl
|
| CHEMBL1300209 ChEMBL | P24666 | — | 282.4 Da LogP 1.64 TPSA 91.7 | ✓ Ro5 | ✓ Clean |
CN(C)c1nc(N)nc(/C(C#N)=C/C2CC3C=CC2C3)n1
|
| CHEMBL1303009 ChEMBL | P24666 | — | 256.3 Da LogP 3.49 TPSA 36.4 | ✓ Ro5 | ✓ Clean |
Cc1cc(N2CCC(C)CC2)nc2cccc(O)c12
|
| CHEMBL1309207 ChEMBL | P24666 | — | 518.5 Da LogP 2.97 TPSA 94.9 | 1 viol. | ✓ Clean |
CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C(=S)NC(=O)c4…
|
| CHEMBL1309432 ChEMBL | P24666 | — | 471.9 Da LogP 6.57 TPSA 133.8 | 1 viol. | Alert |
O=C(N=Nc1c(O)[nH]c2ccc([N+](=O)[O-])cc12)c1cc(-…
|
| CHEMBL1309702 ChEMBL | P24666 | — | 517.0 Da LogP 3.35 TPSA 94.9 | 1 viol. | ✓ Clean |
CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C(=S)NC(=O)c4…
|
| CHEMBL1309895 ChEMBL | P24666 | — | 326.7 Da LogP 2.88 TPSA 75.3 | ✓ Ro5 | ✓ Clean |
O=C(/C=C/c1ccccc1Cl)Nc1ccc2c(c1)C(=O)NC2=O
|
| CHEMBL1310632 ChEMBL | P24666 | — | 512.6 Da LogP 2.70 TPSA 104.1 | 1 viol. | ✓ Clean |
CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C(=S)NC(=O)c4…
|
| CHEMBL1324382 ChEMBL | P24666 | — | 572.6 Da LogP 4.05 TPSA 132.5 | 1 viol. | ✓ Clean |
Cc1ccc(-n2c(=O)c3cc4c(=O)n(-c5ccc(C)c(C)c5)c(=O…
|
| CHEMBL1329336 ChEMBL | P24666 | — | 542.6 Da LogP 2.71 TPSA 113.3 | 1 viol. | ✓ Clean |
CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C(=S)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 |
|---|---|---|---|---|---|
| ZINC100031544 ZINC | 1.000 | 368.5 Da LogP 4.77 TPSA 83.8 | ✓ Ro5 | ✓ Clean |
CCCCCCCCCCCCCCCC(=O)C1=C(O)[C@@H](CO)OC1=O
|
| ZINC13119676 ZINC | 1.000 | 395.4 Da LogP -0.17 TPSA 158.2 | ✓ Ro5 | ✓ Clean |
C=CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N/O)c3cs…
|
| ZINC13762607 ZINC | 1.000 | 289.7 Da LogP 3.47 TPSA 126.6 | ✓ Ro5 | Alert |
CCc1nc(N)nc(N)c1-c1ccc(Cl)c(N=[N+]=[N-])c1
|
| ZINC14009329 ZINC | 1.000 | 472.5 Da LogP 4.37 TPSA 105.2 | ✓ Ro5 | ✓ Clean |
COc1cc(/C=C2/NC(=O)N(Cc3ccc(C)cc3)C2=O)ccc1OCc1…
|
| ZINC1403544 ZINC | 1.000 | 268.1 Da LogP 3.58 TPSA 32.9 | ✓ Ro5 | ✓ Clean |
Cc1[nH]ccc(=O)c1Cc1c(Cl)cccc1Cl
|
| ZINC14768518 ZINC | 1.000 | 395.4 Da LogP -0.17 TPSA 158.2 | ✓ Ro5 | ✓ Clean |
C=CC1=C(C(=O)O)N2C(=O)[C@H](NC(=O)/C(=N/O)c3csc…
|
| ZINC14768522 ZINC | 1.000 | 395.4 Da LogP -0.17 TPSA 158.2 | ✓ Ro5 | ✓ Clean |
C=CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N/O)c3cs…
|
| ZINC15133828 ZINC | 1.000 | 241.3 Da LogP 1.93 TPSA 50.4 | ✓ Ro5 | ✓ Clean |
NC(=S)N/N=C1\Cc2cccc3cccc1c23
|
| ZINC1529638 ZINC | 1.000 | 219.1 Da LogP 1.07 TPSA 109.9 | ✓ Ro5 | ✓ Clean |
O=[N+]([O-])c1ccc(OP(=O)(O)O)cc1
|
| ZINC1715123 ZINC | 1.000 | 231.9 Da LogP 2.69 TPSA 38.4 | ✓ Ro5 | ✓ Clean |
NN=C1C(Cl)=C(Cl)C(Cl)=C1Cl
|
| ZINC1726591 ZINC | 1.000 | 232.3 Da LogP 4.18 TPSA 28.7 | ✓ Ro5 | ✓ Clean |
Cc1nccc2cc3[nH]c4ccccc4c3cc12
|
| ZINC17654590 ZINC | 1.000 | 368.5 Da LogP 4.77 TPSA 83.8 | ✓ Ro5 | ✓ Clean |
CCCCCCCCCCCCCCCC(=O)C1=C(O)[C@H](CO)OC1=O
|
| ZINC2382436665 ZINC | 1.000 | 388.0 Da LogP 2.44 TPSA 95.5 | ✓ Ro5 | ✓ Clean |
Cc1c(Br)cc(NC(=O)NS(=O)(=O)O)cc1Br
|
| ZINC256000205 ZINC | 1.000 | 395.4 Da LogP -0.17 TPSA 158.2 | ✓ Ro5 | ✓ Clean |
C=CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)C(=NO)c3csc(…
|
| ZINC256000206 ZINC | 1.000 | 395.4 Da LogP -0.17 TPSA 158.2 | ✓ Ro5 | ✓ Clean |
C=CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)C(=NO)c3csc(…
|
| ZINC256000207 ZINC | 1.000 | 395.4 Da LogP -0.17 TPSA 158.2 | ✓ Ro5 | ✓ Clean |
C=CC1=C(C(=O)O)N2C(=O)[C@H](NC(=O)C(=NO)c3csc(N…
|
| ZINC256000208 ZINC | 1.000 | 395.4 Da LogP -0.17 TPSA 158.2 | ✓ Ro5 | ✓ Clean |
C=CC1=C(C(=O)O)N2C(=O)[C@H](NC(=O)C(=NO)c3csc(N…
|
| ZINC33940339 ZINC | 1.000 | 395.4 Da LogP -0.17 TPSA 158.2 | ✓ Ro5 | ✓ Clean |
C=CC1=C(C(=O)O)N2C(=O)[C@H](NC(=O)/C(=N/O)c3csc…
|
| ZINC3458513 ZINC | 1.000 | 356.4 Da LogP 1.25 TPSA 115.0 | ✓ Ro5 | ✓ Clean |
NS(=O)(=O)c1ccc(CCNC(=O)c2ccc3nccnc3c2)cc1
|
| ZINC3927198 ZINC | 1.000 | 395.4 Da LogP -0.17 TPSA 158.2 | ✓ Ro5 | ✓ Clean |
C=CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\O)c3cs…
|
| ZINC4084279 ZINC | 1.000 | 290.2 Da LogP 2.92 TPSA 54.6 | ✓ Ro5 | ✓ Clean |
N=c1c2ccccc2nnn1-c1ccc(C(F)(F)F)cc1
|
| ZINC4412458 ZINC | 1.000 | 241.3 Da LogP 1.93 TPSA 50.4 | ✓ Ro5 | ✓ Clean |
NC(=S)N/N=C1/Cc2cccc3cccc1c23
|
| ZINC5763410 ZINC | 1.000 | 411.4 Da LogP 1.85 TPSA 97.0 | ✓ Ro5 | Alert |
O=C1NC(=O)N(CCc2ccc(F)cc2)C(=O)/C1=C\NCc1ccc2c(…
|
| ZINC621239 ZINC | 1.000 | 336.6 Da LogP 4.21 TPSA 51.8 | ✓ Ro5 | ✓ Clean |
Clc1ccc(Br)cc1-c1nc(-c2ccncc2)no1
|
| ZINC8584438 ZINC | 1.000 | 395.4 Da LogP -0.17 TPSA 158.2 | ✓ Ro5 | ✓ Clean |
C=CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\O)c3cs…
|
| ZINC8584439 ZINC | 1.000 | 395.4 Da LogP -0.17 TPSA 158.2 | ✓ Ro5 | ✓ Clean |
C=CC1=C(C(=O)O)N2C(=O)[C@H](NC(=O)/C(=N\O)c3csc…
|
| ZINC8584440 ZINC | 1.000 | 395.4 Da LogP -0.17 TPSA 158.2 | ✓ Ro5 | ✓ Clean |
C=CC1=C(C(=O)O)N2C(=O)[C@H](NC(=O)/C(=N\O)c3csc…
|
| ZINC8935256 ZINC | 1.000 | 438.4 Da LogP 0.74 TPSA 142.7 | ✓ Ro5 | ✓ Clean |
O=C(NCc1cccc(CNC(=O)C(=O)NCc2ccco2)c1)C(=O)NCc1…
|
| ZINC9152459 ZINC | 1.000 | 498.6 Da LogP 4.19 TPSA 92.5 | ✓ Ro5 | ✓ Clean |
O=S(=O)(c1ccccc1)c1nnn2c1nc(NC1CCN(Cc3ccccc3)CC…
|
| ZINC1162654 ZINC | 0.875 | 492.9 Da LogP 4.72 TPSA 105.2 | ✓ Ro5 | ✓ Clean |
COc1cc(/C=C2/NC(=O)N(Cc3ccc(Cl)cc3)C2=O)ccc1OCc…
|
| ZINC16115576 ZINC | 0.875 | 492.9 Da LogP 4.72 TPSA 105.2 | ✓ Ro5 | ✓ Clean |
COc1cc(/C=C2\NC(=O)N(Cc3ccc(Cl)cc3)C2=O)ccc1OCc…
|
| ZINC100876698 ZINC | 0.857 | 496.0 Da LogP 3.13 TPSA 120.8 | ✓ Ro5 | ✓ Clean |
COC(=O)Cn1/c(=N/C(=O)c2sc3ccccc3c2Cl)sc2cc(S(N)…
|
| ZINC101076111 ZINC | 0.855 | 393.4 Da LogP 1.71 TPSA 97.0 | ✓ Ro5 | Alert |
O=C1NC(=O)N(CCc2ccccc2)C(=O)/C1=C/NCc1ccc2c(c1)…
|
| ZINC2149116 ZINC | 0.855 | 404.8 Da LogP 4.80 TPSA 76.7 | ✓ Ro5 | ✓ Clean |
Cc1c(CCC(=O)O)c(=O)oc2c(C)c(OCc3ccc(F)cc3Cl)ccc…
|
| ZINC5768849 ZINC | 0.855 | 393.4 Da LogP 1.71 TPSA 97.0 | ✓ Ro5 | Alert |
O=C1NC(=O)N(CCc2ccccc2)C(=O)/C1=C\NCc1ccc2c(c1)…
|
| ZINC2677875 ZINC | 0.823 | 487.4 Da LogP 4.49 TPSA 60.7 | ✓ Ro5 | ✓ Clean |
CC1=C(C(=O)OC(C)C)[C@@H](c2ccc(Cl)cc2)n2c(s/c(=…
|
| ZINC2677877 ZINC | 0.823 | 487.4 Da LogP 4.49 TPSA 60.7 | ✓ Ro5 | ✓ Clean |
CC1=C(C(=O)OC(C)C)[C@H](c2ccc(Cl)cc2)n2c(s/c(=C…
|
| ZINC2335815 ZINC | 0.821 | 404.8 Da LogP 4.50 TPSA 65.7 | ✓ Ro5 | ✓ Clean |
COC(=O)Cc1c(C)c2ccc(OCc3ccc(F)cc3Cl)c(C)c2oc1=O
|
| ZINC101077889 ZINC | 0.818 | 397.4 Da LogP 1.81 TPSA 97.0 | ✓ Ro5 | Alert |
O=C1NC(=O)N(Cc2ccc(F)cc2)C(=O)/C1=C/NCc1ccc2c(c…
|
| ZINC3158009 ZINC | 0.818 | 258.3 Da LogP 1.21 TPSA 71.3 | ✓ Ro5 | ✓ Clean |
O=C(NCc1ccccc1)C(=O)NCc1ccco1
|
| ZINC5763484 ZINC | 0.818 | 397.4 Da LogP 1.81 TPSA 97.0 | ✓ Ro5 | Alert |
O=C1NC(=O)N(Cc2ccc(F)cc2)C(=O)/C1=C\NCc1ccc2c(c…
|
| ZINC6938523 ZINC | 0.818 | 382.4 Da LogP 2.87 TPSA 108.5 | ✓ Ro5 | ✓ Clean |
O=C(NCc1cccc(CNC(=O)NCc2ccco2)c1)NCc1ccco1
|
| ZINC2147498 ZINC | 0.815 | 374.3 Da LogP 3.89 TPSA 76.7 | ✓ Ro5 | ✓ Clean |
Cc1c(CC(=O)O)c(=O)oc2c(C)c(OCc3ccc(F)cc3F)ccc12
|
| ZINC2433386 ZINC | 0.815 | 407.2 Da LogP 4.92 TPSA 76.7 | ✓ Ro5 | ✓ Clean |
Cc1c(CC(=O)O)c(=O)oc2c(C)c(OCc3ccc(Cl)cc3Cl)ccc…
|
| ZINC9313428 ZINC | 0.814 | 371.4 Da LogP 3.98 TPSA 93.8 | ✓ Ro5 | ✓ Clean |
Cc1nc(Nc2ncc3c(n2)C[C@H](c2ccco2)CC3=O)nc2ccccc…
|
| ZINC9313429 ZINC | 0.814 | 371.4 Da LogP 3.98 TPSA 93.8 | ✓ Ro5 | ✓ Clean |
Cc1nc(Nc2ncc3c(n2)C[C@@H](c2ccco2)CC3=O)nc2cccc…
|
| ZINC9323350 ZINC | 0.806 | 428.5 Da LogP 4.68 TPSA 67.9 | ✓ Ro5 | ✓ Clean |
COc1cc(/C=C2/NC(=O)N(Cc3ccc(C)cc3)C2=O)ccc1OCc1…
|
| ZINC399498 ZINC | 0.806 | 213.3 Da LogP 0.96 TPSA 78.1 | ✓ Ro5 | ✓ Clean |
CCOC(=O)c1cnc(SC)nc1N
|
| ZINC33382145 ZINC | 0.803 | 483.0 Da LogP 3.85 TPSA 69.9 | ✓ Ro5 | ✓ Clean |
COc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C\c4…
|
| ZINC33382147 ZINC | 0.803 | 483.0 Da LogP 3.85 TPSA 69.9 | ✓ Ro5 | ✓ Clean |
COc1ccc([C@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C\c4c…
|
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
CHEMBL5218807
ChEMBL
CHEMBL4875137
ChEMBL
CHEMBL5219822
ChEMBL
CHEMBL5220114
ChEMBL
DWT
ChEMBL
CHEMBL5218783
ChEMBL
CHEMBL5220687
ChEMBL
CHEMBL5219519
ChEMBL
CHEMBL4857535
ChEMBL
CHEMBL4855952
ChEMBL
CHEMBL4874911
ChEMBL
CHEMBL4848127
ChEMBL
CHEMBL4873827
ChEMBL
CHEMBL4859307
ChEMBL
CHEMBL5220615
ChEMBL
CHEMBL4858034
ChEMBL
CHEMBL4861843
ChEMBL
CHEMBL4794972
ChEMBL
CHEMBL5220051
ChEMBL
CHEMBL1765349
ChEMBL
CHEMBL4847980
ChEMBL
CHEMBL4870698
ChEMBL
CHEMBL4868378
ChEMBL
CHEMBL515146
ChEMBL
CHEMBL4857590
ChEMBL
CHEMBL5218478
ChEMBL
CHEMBL5219403
ChEMBL
CHEMBL4852414
ChEMBL
CHEMBL2396718
ChEMBL
CHEMBL4846731
ChEMBL
CHEMBL5218609
ChEMBL
CHEMBL5219065
ChEMBL
CHEMBL5745842
ChEMBL
CHEMBL5755476
ChEMBL
CHEMBL5772777
ChEMBL
CHEMBL5777728
ChEMBL
CHEMBL5778866
ChEMBL
CHEMBL5783597
ChEMBL
CHEMBL5787581
ChEMBL
CHEMBL5788280
ChEMBL
CHEMBL5811959
ChEMBL
CHEMBL5812199
ChEMBL
CHEMBL5821488
ChEMBL
CHEMBL5828763
ChEMBL
CHEMBL5843673
ChEMBL
CHEMBL5858283
ChEMBL
CHEMBL5863348
ChEMBL
CHEMBL5863654
ChEMBL
CHEMBL5863697
ChEMBL
CHEMBL5865045
ChEMBL
CHEMBL5865295
ChEMBL
CHEMBL5869621
ChEMBL
CHEMBL5880327
ChEMBL
CHEMBL5880576
ChEMBL
CHEMBL5886257
ChEMBL
CHEMBL5891515
ChEMBL
CHEMBL5895978
ChEMBL
CHEMBL5897608
ChEMBL
CHEMBL5897705
ChEMBL
CHEMBL5900314
ChEMBL
CHEMBL5900713
ChEMBL
CHEMBL5902431
ChEMBL
CHEMBL5902805
ChEMBL
CHEMBL5925075
ChEMBL
CHEMBL5925675
ChEMBL
CHEMBL5931863
ChEMBL
CHEMBL5934985
ChEMBL
CHEMBL5946013
ChEMBL
CHEMBL5954976
ChEMBL
CHEMBL5964614
ChEMBL
CHEMBL5966960
ChEMBL
CHEMBL5975841
ChEMBL
CHEMBL5993213
ChEMBL
CHEMBL6007223
ChEMBL
CHEMBL6007269
ChEMBL
CHEMBL6010131
ChEMBL
CHEMBL6015596
ChEMBL
CHEMBL6022356
ChEMBL
CHEMBL6023401
ChEMBL
CHEMBL6026694
ChEMBL
CHEMBL6031656
ChEMBL
CHEMBL6045380
ChEMBL
CHEMBL6052296
ChEMBL
CHEMBL5218798
ChEMBL
CHEMBL494537
ChEMBL
CHEMBL393606
ChEMBL
CHEMBL5438848
ChEMBL
CHEMBL4760367
ChEMBL
CHEMBL119506
ChEMBL
CHEMBL1256028
ChEMBL
CHEMBL1299479
ChEMBL
CHEMBL1300209
ChEMBL
CHEMBL1303009
ChEMBL
CHEMBL1309207
ChEMBL
CHEMBL1309432
ChEMBL
CHEMBL1309702
ChEMBL
CHEMBL1309895
ChEMBL
CHEMBL1310632
ChEMBL
CHEMBL1324382
ChEMBL
CHEMBL1329336