Overview
Basic information about this protein and its source genome.
- Accession
- PA2539
- Gene
- PA2539
- Status
- annotated
- Amino acids
- 437
- Structure source
- AlphaFold
Target profile
Computed evidence for target prioritization.
- Human off-target
- hit
- Human identity (%)
- 31.159
- Human E-value
- 3.64e-07
- Gut microbiome off-target
- hit
- Essential (DEG)
- N
- Localization
- CytoplasmicMembrane
Selected Druggability evidence
Selected Druggability is the FPocket score chosen for ranking using the curated structure priority. The 3D viewer may show a different loaded structure, so its visible pockets can differ.
Sequence
Primary amino-acid sequence viewer.
Functional Annotations
Enzyme classification and Gene Ontology terms linked to this protein.
Gene Ontology (GO)
5- 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:0016311 The process of removing one or more phosphoric (ester or anhydride) residues from a molecule.
- GO:0016791 Catalysis of the hydrolysis of a phosphoric monoester, releasing a phosphate.
- GO:0008138 Catalysis of the reactions: protein serine + H2O = protein serine + phosphate; protein threonine phosphate + H2O = protein threonine + phosphate; and protein tyrosine phosphate + H2O = protein tyrosine + phosphate.
- GO:0006470 The process of removing one or more phosphoric residues from a protein.
Sequence Features
Domain/signature hits from InterPro and related databases.
Show feature table
| Start | End | DB | Term | Name |
|---|---|---|---|---|
| 35 | 186 | CDD | cd03386 | PAP2_Aur1_like |
| 74 | 92 | Phobius | TRANSMEMBRANE | Region of a membrane-bound protein predicted to be embedded in the membrane. |
| 148 | 165 | TMHMM | TMhelix | Region of a membrane-bound protein predicted to be embedded in the membrane. |
| 141 | 146 | Phobius | CYTOPLASMIC_DOMAIN | Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm. |
| 285 | 437 | Phobius | NON_CYTOPLASMIC_DOMAIN | Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region. |
| 39 | 61 | TMHMM | TMhelix | Region of a membrane-bound protein predicted to be embedded in the membrane. |
| 255 | 265 | Phobius | CYTOPLASMIC_DOMAIN | Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm. |
| 236 | 254 | Phobius | TRANSMEMBRANE | Region of a membrane-bound protein predicted to be embedded in the membrane. |
| 2 | 24 | TMHMM | TMhelix | Region of a membrane-bound protein predicted to be embedded in the membrane. |
| 284 | 417 | SUPERFAMILY | SSF52799 | (Phosphotyrosine protein) phosphatases II |
| 284 | 417 | InterPro | IPR029021 | Protein-tyrosine phosphatase-like |
| 169 | 186 | TMHMM | TMhelix | Region of a membrane-bound protein predicted to be embedded in the membrane. |
| 2 | 13 | Phobius | SIGNAL_PEPTIDE_H_REGION | Hydrophobic region of a signal peptide. |
| 63 | 73 | Phobius | CYTOPLASMIC_DOMAIN | Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm. |
| 19 | 41 | Phobius | NON_CYTOPLASMIC_DOMAIN | Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region. |
| 231 | 235 | Phobius | NON_CYTOPLASMIC_DOMAIN | Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region. |
| 74 | 96 | TMHMM | TMhelix | Region of a membrane-bound protein predicted to be embedded in the membrane. |
| 93 | 121 | Phobius | NON_CYTOPLASMIC_DOMAIN | Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region. |
| 1 | 1 | Phobius | SIGNAL_PEPTIDE_N_REGION | N-terminal region of a signal peptide. |
| 14 | 18 | Phobius | SIGNAL_PEPTIDE_C_REGION | C-terminal region of a signal peptide. |
| 58 | 431 | PANTHER | PTHR47216 | - |
| 171 | 188 | Phobius | TRANSMEMBRANE | Region of a membrane-bound protein predicted to be embedded in the membrane. |
| 266 | 284 | Phobius | TRANSMEMBRANE | Region of a membrane-bound protein predicted to be embedded in the membrane. |
| 279 | 420 | Gene3D | G3DSA:3.90.190.10 | Protein tyrosine phosphatase superfamily |
| 279 | 420 | InterPro | IPR029021 | Protein-tyrosine phosphatase-like |
| 290 | 423 | SMART | SM00195 | dsp_5 |
| 290 | 423 | InterPro | IPR020422 | Dual specificity protein phosphatase domain |
| 347 | 418 | Pfam | PF00782 | Dual specificity phosphatase, catalytic domain |
| 347 | 418 | InterPro | IPR000340 | Dual specificity phosphatase, catalytic domain |
| 122 | 140 | Phobius | TRANSMEMBRANE | Region of a membrane-bound protein predicted to be embedded in the membrane. |
| 208 | 230 | Phobius | TRANSMEMBRANE | Region of a membrane-bound protein predicted to be embedded in the membrane. |
| 207 | 226 | TMHMM | TMhelix | Region of a membrane-bound protein predicted to be embedded in the membrane. |
| 147 | 165 | Phobius | TRANSMEMBRANE | Region of a membrane-bound protein predicted to be embedded in the membrane. |
| 189 | 207 | Phobius | CYTOPLASMIC_DOMAIN | Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm. |
| 1 | 18 | Phobius | SIGNAL_PEPTIDE | Signal peptide region |
| 350 | 415 | ProSiteProfiles | PS50056 | Tyrosine specific protein phosphatases domain profile. |
| 350 | 415 | InterPro | IPR000387 | Tyrosine-specific protein phosphatases domain |
| 230 | 252 | TMHMM | TMhelix | Region of a membrane-bound protein predicted to be embedded in the membrane. |
| 42 | 62 | Phobius | TRANSMEMBRANE | Region of a membrane-bound protein predicted to be embedded in the membrane. |
| 122 | 141 | TMHMM | TMhelix | Region of a membrane-bound protein predicted to be embedded in the membrane. |
| 1 | 18 | SignalP_EUK | SignalP-TM | SignalP-TM |
| 166 | 170 | Phobius | NON_CYTOPLASMIC_DOMAIN | Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region. |
| 287 | 422 | CDD | cd14527 | DSP_bac |
3D Structure
Selected loaded structure. Experimental PDB entries may cover only a portion of the sequence; predicted models typically cover the full protein.
Loading 3D structure...
Structural evidence
0 + 1Experimental PDB entries and predicted models. Click Switch to display a different structure in the viewer.
| Entry | Method | Resolution | Chain | Coverage | Links | Status |
|---|---|---|---|---|---|---|
|
AlphaFold
PA2539
|
AlphaFold | — | — | full sequence | — | Viewing |
Pocket details FPocket · P2Rank — toggle visibility and zoom from here, or open full viewer
Pockets (FPOCKET)
Showing top-ranked FPocket candidates by druggability. Druggability is color-coded: high (0.7 or higher), medium (0.4 to 0.69), low (below 0.4).
| FPOCKET | Sticks | Spheres | Surfaces | Druggability | Labels | Zoom | Positions |
|---|---|---|---|---|---|---|---|
| 1 | 0.963 | ||||||
| 9 | 0.559 |
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.
Highest-confidence structural evidence: ligands co-crystallized with this exact protein. If the source PDB is loaded in TPW, 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 |
|---|---|---|---|---|---|---|
| STT | P51452 | 581.7 Da LogP 5.56 TPSA 101.7 | 2 viol. | Alert |
c1ccc(cc1)n2cc(c(n2)c3ccc(cc3)Oc4ccccc4F)/C=C/5…
|
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 |
|---|---|---|---|---|---|---|
| CHEMBL565795 | P51452 | 7.75 | 612.2 Da LogP 5.86 TPSA 101.7 | 2 viol. | Alert |
O=C1/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(OCc3ccc(Cl)c…
|
| CHEMBL1460470 | P51452 | 7.19 | 382.9 Da LogP 2.95 TPSA 89.3 | ✓ Ro5 | ✓ Clean |
NS(=O)(=O)c1cc(C(=O)NC2CCSc3ccccc32)ccc1Cl
|
| CHEMBL567069 | P51452 | 7.15 | 612.2 Da LogP 5.86 TPSA 101.7 | 2 viol. | Alert |
O=C1/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(OCc3ccccc3Cl…
|
| CHEMBL584481 | P51452 | 7.13 | 595.7 Da LogP 5.35 TPSA 101.7 | 2 viol. | Alert |
O=C1/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(OCc3ccccc3F)…
|
| CHEMBL565810 | P51452 | 7.11 | 577.7 Da LogP 5.21 TPSA 101.7 | 2 viol. | Alert |
O=C1/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(OCc3ccccc3)c…
|
| CHEMBL1608642 | P51452 | 6.90 | 251.4 Da LogP 2.56 TPSA 32.7 | ✓ Ro5 | ✓ Clean |
COc1cc(C(=S)N2CCCCC2)ccc1O
|
| CHEMBL1322542 | P51452 | 6.84 | 313.4 Da LogP 2.36 TPSA 84.5 | ✓ Ro5 | ✓ Clean |
NS(=O)(=O)c1ccc(NC(S)=NC2CCCCC2)cc1
|
| CHEMBL1463248 | P51452 | 6.79 | 471.6 Da LogP 4.72 TPSA 87.7 | ✓ Ro5 | Alert |
COc1ccccc1NS(=O)(=O)c1cc(NC(=O)c2sccc2C)ccc1N1C…
|
| CHEMBL1448629 | P51452 | 6.74 | 392.7 Da LogP 3.27 TPSA 47.3 | ✓ Ro5 | ✓ Clean |
O=c1/c(=C/c2ccccc2Cl)sc2nc3cc(Br)cnc3n12
|
| CHEMBL1385949 | P51452 | 6.67 | 412.0 Da LogP 5.27 TPSA 27.7 | 1 viol. | ✓ Clean |
COc1ccc(NC(=S)N(CCC(C)C)C2CCN(C(C)C)CC2)cc1Cl
|
| CHEMBL1445488 | P51452 | 6.66 | 498.5 Da LogP 3.51 TPSA 135.3 | ✓ Ro5 | ✓ Clean |
CCOC(=O)c1sc2nc3c(SCC(=O)O)cc(C(=O)c4ccccc4O)cn…
|
| CHEMBL1705741 | P51452 | 6.66 | 359.3 Da LogP 4.02 TPSA 41.5 | ✓ Ro5 | ✓ Clean |
COc1cc(C(=S)NCc2ccc(F)c(C(F)(F)F)c2)ccc1O
|
| CHEMBL1393151 | P51452 | 6.65 | 445.3 Da LogP 4.53 TPSA 91.6 | ✓ Ro5 | ✓ Clean |
O=C(O)c1ccc(NC(=S)NC(=O)c2ccc(-c3ccc(Br)cc3)o2)…
|
| CHEMBL1605172 | P51452 | 6.60 | 348.5 Da LogP 2.55 TPSA 54.5 | ✓ Ro5 | Alert |
Cc1ccc(-n2c(N)c(C(=O)N3CCN(C)CC3)sc2=S)cc1
|
| CHEMBL1304193 | P51452 | 6.58 | 334.5 Da LogP 2.24 TPSA 54.5 | ✓ Ro5 | Alert |
CN1CCN(C(=O)c2sc(=S)n(-c3ccccc3)c2N)CC1
|
| CHEMBL565371 | P51452 | 6.57 | 618.8 Da LogP 3.80 TPSA 129.9 | 1 viol. | Alert |
O=C1/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(S(=O)(=O)N3C…
|
| CHEMBL1371869 | P51452 | 6.51 | 468.3 Da LogP 3.57 TPSA 97.7 | ✓ Ro5 | ✓ Clean |
O=C(O)c1ccccc1-c1ccc(/C=c2\sc3nc4cc(Br)cnc4n3c2…
|
| CHEMBL1421970 | P51452 | 6.51 | 268.3 Da LogP 2.15 TPSA 81.4 | ✓ Ro5 | ✓ Clean |
COC(=O)Nc1sc2c(c1C(N)=O)CCC(C)C2
|
| CHEMBL1331149 | P51452 | 6.47 | 540.1 Da LogP 2.60 TPSA 95.2 | 1 viol. | ✓ Clean |
O=S(=O)(Nc1ccc(Cl)cc1)c1ccc(N2CCOCC2)c(NC(=S)NC…
|
| CHEMBL1408579 | P51452 | 6.47 | 325.3 Da LogP 4.52 TPSA 24.1 | ✓ Ro5 | ✓ Clean |
S=C(NCCc1ccccc1)Nc1c(Cl)cccc1Cl
|
| CHEMBL1410244 | P51452 | 6.47 | 268.8 Da LogP 2.65 TPSA 6.5 | ✓ Ro5 | ✓ Clean |
CCN1CCN(C(=S)c2ccc(Cl)cc2)CC1
|
| CHEMBL1426299 | P51452 | 6.47 | 319.3 Da LogP 2.28 TPSA 26.7 | ✓ Ro5 | ✓ Clean |
OCCN1CCN(C(=S)c2ccc(Cl)c(Cl)c2)CC1
|
| CHEMBL1353918 | P51452 | 6.46 | 381.6 Da LogP 5.39 TPSA 27.6 | 1 viol. | ✓ Clean |
Cc1cc(C)c(NC(S)=NCC2CCN(C(C)c3ccccc3)C2)c(C)c1
|
| CHEMBL1381413 | P51452 | 6.46 | 396.4 Da LogP 3.22 TPSA 135.0 | ✓ Ro5 | ✓ Clean |
CCCCCn1c(N)c(-c2nc3ccccc3o2)c2c([N+](=O)[O-])nn…
|
| CHEMBL1603381 | P51452 | 6.46 | 348.2 Da LogP 2.21 TPSA 60.4 | ✓ Ro5 | ✓ Clean |
O=c1/c(=C/c2ccco2)sc2nc3cc(Br)cnc3n12
|
| CHEMBL1370165 | P51452 | 6.45 | 487.5 Da LogP 5.41 TPSA 101.4 | 1 viol. | ✓ Clean |
O=C(CSc1nc(-c2ccc(F)cc2)nc2c1Cc1ccccc1O2)Nc1ccc…
|
| CHEMBL1504939 | P51452 | 6.41 | 342.3 Da LogP 1.96 TPSA 35.6 | ✓ Ro5 | ✓ Clean |
CN1CCN(C(=S)C(=O)Nc2ccc(Br)cc2)CC1
|
| CHEMBL1727679 | P51452 | 6.39 | 301.4 Da LogP 3.48 TPSA 41.5 | ✓ Ro5 | ✓ Clean |
COc1cc(C(=S)NCc2ccc(C)cc2C)ccc1O
|
| CHEMBL1536896 | P51452 | 6.32 | 542.6 Da LogP 3.91 TPSA 144.5 | 2 viol. | ✓ Clean |
CCOC(=O)c1sc2nc3c(SCCC(=O)O)cc(C(=O)c4cc(OC)ccc…
|
| CHEMBL1732016 | P51452 | 6.32 | 482.9 Da LogP 5.25 TPSA 97.2 | 1 viol. | Alert |
CCOc1cc(/C=C2/S/C(=N/c3ccc4ccccc4c3)NC2=O)cc(Cl…
|
| CHEMBL1271266 | P51452 | 6.31 | 315.4 Da LogP 3.54 TPSA 86.6 | ✓ Ro5 | ✓ Clean |
O=S(=O)(O)c1cc(O)c2cc(Nc3ccccc3)ccc2c1
|
| CHEMBL1501132 | P51452 | 6.31 | 378.4 Da LogP 3.92 TPSA 102.4 | ✓ Ro5 | ✓ Clean |
COCCNC(=O)Nc1ccc2nc(-c3ccco3)c(-c3ccco3)nc2c1
|
| CHEMBL1421470 | P51452 | 6.30 | 535.7 Da LogP 2.36 TPSA 104.7 | 1 viol. | Alert |
COc1ccccc1NS(=O)(=O)c1cc(NC(S)=NCCN2CCOCC2)ccc1…
|
| CHEMBL1540065 | P51452 | 6.30 | 470.6 Da LogP 4.88 TPSA 57.6 | ✓ Ro5 | ✓ Clean |
CCOC(=O)N1CCC(N(CCN(C)C)C(S)=Nc2ccc(Oc3ccccc3)c…
|
| CHEMBL1461216 | P51452 | 6.29 | 438.4 Da LogP 3.42 TPSA 184.9 | ✓ Ro5 | ✓ Clean |
O=C(Nc1cc([N+](=O)[O-])ccc1O)c1cccc(C(=O)Nc2cc(…
|
| CHEMBL1724282 | P51452 | 6.26 | 224.2 Da LogP 0.08 TPSA 111.9 | ✓ Ro5 | ✓ Clean |
O=C(O)Cc1cccc(O)c(=O)c1C(=O)O
|
| CHEMBL1540317 | P51452 | 6.25 | 378.4 Da LogP 3.39 TPSA 124.3 | ✓ Ro5 | ✓ Clean |
CCC(CC)c1nnc(NC(=O)c2cc(C(=O)OC)cc([N+](=O)[O-]…
|
| CHEMBL1569991 | P51452 | 6.24 | 427.6 Da LogP 2.63 TPSA 75.9 | ✓ Ro5 | ✓ Clean |
Cn1c(=O)[nH]c(=O)c2c1nc(SCCN1CCCCC1)n2CCCc1cccc…
|
| CHEMBL1608654 | P51452 | 6.17 | 416.5 Da LogP 4.03 TPSA 84.8 | ✓ Ro5 | ✓ Clean |
Cc1cc(C)c2nc3s/c(=C\c4ccc(-c5ccccc5C(=O)O)o4)c(…
|
| CHEMBL1892801 | P51452 | 6.17 | 398.5 Da LogP 4.58 TPSA 82.3 | ✓ Ro5 | ✓ Clean |
CSc1ccc2nc(Nc3nnc(-c4ccc5c(c4)OCCO5)o3)sc2c1
|
| CHEMBL1314093 | P51452 | 6.16 | 357.5 Da LogP 4.63 TPSA 37.7 | ✓ Ro5 | ✓ Clean |
COCCN(C(S)=Nc1c(C)cc(C)cc1C)C(C)c1cccnc1
|
| CHEMBL1224683 | P51452 | 6.14 | 375.3 Da LogP 3.94 TPSA 6.5 | ✓ Ro5 | ✓ Clean |
S=C(c1ccc(Br)cc1)N1CCN(Cc2ccccc2)CC1
|
| CHEMBL1340607 | P51452 | 6.14 | 341.9 Da LogP 3.78 TPSA 36.9 | ✓ Ro5 | ✓ Clean |
COc1ccc(NC(S)=NCCN2CCC(C)CC2)cc1Cl
|
| CHEMBL1350887 | P51452 | 6.14 | 470.3 Da LogP 5.98 TPSA 85.3 | 1 viol. | ✓ Clean |
Cc1nnc2sc(-c3ccc(NC(=O)c4ccc(-c5ccc(Cl)cc5Cl)o4…
|
| CHEMBL1407203 | P51452 | 6.14 | 350.5 Da LogP 4.49 TPSA 17.4 | ✓ Ro5 | ✓ Clean |
S=C(c1cn(CCOc2ccccc2)c2ccccc12)N1CCCC1
|
| CHEMBL1418840 | P51452 | 6.14 | 495.6 Da LogP 5.50 TPSA 76.0 | 1 viol. | ✓ Clean |
CCOc1ccc(-n2c(SCC(=O)N3CCc4ccccc43)nnc2-c2c[nH]…
|
| CHEMBL1489399 | P51452 | 6.13 | 250.4 Da LogP 1.71 TPSA 26.7 | ✓ Ro5 | ✓ Clean |
CCN1CCN(C(=S)c2ccc(O)cc2)CC1
|
| CHEMBL1329712 | P51452 | 6.12 | 388.4 Da LogP 4.78 TPSA 84.6 | ✓ Ro5 | ✓ Clean |
CCc1ccc(OCC(=O)Nc2ccc(-c3nc4ccccc4o3)c(O)c2)cc1
|
| CHEMBL1545441 | P51452 | 6.12 | 487.1 Da LogP 4.98 TPSA 42.2 | ✓ Ro5 | ✓ Clean |
COc1ccc(Cl)cc1N=C(S)N(CCCN1CCOCC1)Cc1cn(C)c2ccc…
|
| CHEMBL1362650 | P51452 | 6.11 | 458.5 Da LogP 3.55 TPSA 115.3 | ✓ Ro5 | ✓ Clean |
Cc1ccc(-c2nnn3c2nc(NCCc2ccc(S(N)(=O)=O)cc2)c2cc…
|
| CHEMBL1478082 | P51452 | 6.11 | 318.3 Da LogP 3.11 TPSA 65.1 | ✓ Ro5 | ✓ Clean |
Cc1ccc(-n2c(C)nc3oc4ccccc4c(=O)c3c2=O)cc1
|
| CHEMBL2316908 | P51452 | 6.10 | 446.5 Da LogP 6.70 TPSA 79.9 | 1 viol. | ✓ Clean |
O=C(O)c1cc2c(C#Cc3ccc(Oc4ccccc4)cc3)c(-c3ccccc3…
|
| CHEMBL1314584 | P51452 | 6.09 | 387.9 Da LogP 4.35 TPSA 54.5 | ✓ Ro5 | ✓ Clean |
Cc1ccc(NC(=O)c2ccc3nc(N4CCOCC4)sc3c2)c(Cl)c1
|
| CHEMBL1485717 | P51452 | 6.09 | 303.3 Da LogP 3.31 TPSA 6.5 | ✓ Ro5 | ✓ Clean |
CCN1CCN(C(=S)c2ccc(Cl)c(Cl)c2)CC1
|
| CHEMBL1537922 | P51452 | 6.09 | 425.6 Da LogP 1.06 TPSA 122.1 | ✓ Ro5 | ✓ Clean |
NC(=O)C1(N2CCCCC2)CCN(C(S)=Nc2ccc(S(N)(=O)=O)cc…
|
| CHEMBL565364 | P51452 | 6.09 | 342.5 Da LogP 2.27 TPSA 69.6 | ✓ Ro5 | ✓ Clean |
O=S(=O)(O)CCN1N/C(=C/C=C/c2ccccc2)SC1=S
|
| CHEMBL1433062 | P51452 | 6.08 | 386.8 Da LogP 2.65 TPSA 77.4 | ✓ Ro5 | ✓ Clean |
COc1ccc(OC)c(N2C(=O)[C@@H]3C(c4ccccc4Cl)=NO[C@@…
|
| CHEMBL1526088 | P51452 | 6.06 | 491.4 Da LogP 4.57 TPSA 97.2 | ✓ Ro5 | Alert |
CCc1ccc(NC2=NC(=O)/C(=C/c3cc(Br)c(OCC(=O)O)c(OC…
|
| CHEMBL1344075 | P51452 | 6.03 | 339.5 Da LogP 3.25 TPSA 9.7 | ✓ Ro5 | ✓ Clean |
CN(C)c1ccc(C(=S)N2CCN(Cc3ccccc3)CC2)cc1
|
| CHEMBL1405203 | P51452 | 6.03 | 313.3 Da LogP 2.76 TPSA 6.5 | ✓ Ro5 | ✓ Clean |
CCN1CCN(C(=S)c2ccc(Br)cc2)CC1
|
| CHEMBL1888077 | P51452 | 6.03 | 408.9 Da LogP 4.32 TPSA 88.0 | ✓ Ro5 | ✓ Clean |
Cc1sc2nc(CSC(C)C(=O)Nc3ccc(Cl)cn3)nc(O)c2c1C
|
| CHEMBL1505246 | P51452 | 6.02 | 348.5 Da LogP 2.55 TPSA 54.5 | ✓ Ro5 | Alert |
Cc1cccc(-n2c(N)c(C(=O)N3CCN(C)CC3)sc2=S)c1
|
| CHEMBL1414679 | P51452 | 6.01 | 527.0 Da LogP 3.30 TPSA 107.2 | 1 viol. | ✓ Clean |
CC1=C(C(=O)OC(C)C)C(c2ccc(Cl)cc2)n2c(sc(=Cc3ccc…
|
| CHEMBL1331139 | P51452 | 6.00 | 316.5 Da LogP 3.55 TPSA 6.5 | ✓ Ro5 | ✓ Clean |
Cc1ccc(C(=S)N2CCN(Cc3ccccc3)CC2)s1
|
| CHEMBL1330371 | P51452 | — | 377.3 Da LogP 3.67 TPSA 54.3 | ✓ Ro5 | ✓ Clean |
Cc1cc(Br)c(-c2ccc(/C=C3/NC(=S)NC3=O)o2)cc1C
|
| CHEMBL1342956 | P51452 | — | 332.4 Da LogP 3.98 TPSA 85.4 | ✓ Ro5 | Alert |
O=C1NC(=S)/C(=C\c2ccc(-c3ccc([N+](=O)[O-])cc3)o…
|
| CHEMBL1458269 | P51452 | — | 355.5 Da LogP 2.33 TPSA 74.7 | ✓ Ro5 | Alert |
O=C1/C(=C/C=C/c2ccccc2)SC(=S)N1CCS(=O)(=O)O
|
| CHEMBL192519 | P51452 | — | 442.9 Da LogP 5.31 TPSA 136.9 | 1 viol. | Alert |
CC1=C(C#N)c2nc(N)c(C#N)c(C)c2/C1=C/c1ccc(-c2ccc…
|
| CHEMBL212723 | P51452 | — | 231.3 Da LogP 2.50 TPSA 62.5 | ✓ Ro5 | Alert |
Cc1ccc(C)n1-c1ccc(C(=O)O)c(O)c1
|
| CHEMBL386313 | P51452 | — | 261.3 Da LogP 3.27 TPSA 42.2 | ✓ Ro5 | Alert |
Cc1ccc(C)n1-c1ccc(SCC(=O)O)cc1
|
| CHEMBL405045 | P51452 | — | 429.9 Da LogP 3.69 TPSA 87.8 | ✓ Ro5 | Alert |
O=C1/C(=C\c2ccc(-c3cccc(Cl)c3)o2)SC(=S)N1CCS(=O…
|
| CHEMBL565369 | P51452 | — | 451.4 Da LogP 6.31 TPSA 111.4 | 1 viol. | ✓ Clean |
O=C(/C=C/c1ccc(-c2ccccc2[N+](=O)[O-])o1)Nc1ccc(…
|
| CHEMBL565581 | P51452 | — | 481.3 Da LogP 4.07 TPSA 116.9 | ✓ Ro5 | Alert |
O=C1NC(=O)N(c2cccc(Br)c2)C(=O)/C1=C/c1ccc(-c2cc…
|
| CHEMBL565595 | P51452 | — | 454.2 Da LogP 2.72 TPSA 71.8 | ✓ Ro5 | Alert |
COc1ccc(N2C(=O)/C(=C/c3ccc(I)o3)C(=O)NC2=S)cc1
|
| CHEMBL565596 | P51452 | — | 395.2 Da LogP 3.01 TPSA 62.6 | ✓ Ro5 | Alert |
O=C1NC(=S)N(c2ccc(F)cc2)C(=O)/C1=C/c1ccc(Br)o1
|
| CHEMBL565606 | P51452 | — | 359.2 Da LogP 6.14 TPSA 43.4 | 1 viol. | ✓ Clean |
O=C(/C=C/c1ccco1)/C=C/c1ccc(-c2ccc(Cl)c(Cl)c2)o1
|
| CHEMBL565794 | P51452 | — | 385.1 Da LogP 3.86 TPSA 63.6 | ✓ Ro5 | Alert |
O=C1C(Cl)=C/C(=N\S(=O)(=O)c2ccc(Cl)cc2)C(Cl)=C1…
|
| CHEMBL566855 | P51452 | — | 331.8 Da LogP 2.50 TPSA 65.2 | ✓ Ro5 | Alert |
O=C1NC(=S)N(c2cccc(Cl)c2)C(=O)/C1=C\c1ccc[nH]1
|
| CHEMBL567047 | P51452 | — | 368.5 Da LogP 6.55 TPSA 37.2 | 1 viol. | ✓ Clean |
S=C(Nc1ccc2c(c1)oc1ccccc12)Nc1cccc2ccccc12
|
| CHEMBL567686 | P51452 | — | 267.2 Da LogP 1.31 TPSA 79.5 | ✓ Ro5 | ✓ Clean |
O=C1c2cccc3c4ccccc4n(c23)C(=O)C1(O)O
|
| CHEMBL570174 | P51452 | — | 288.3 Da LogP 1.65 TPSA 62.6 | ✓ Ro5 | Alert |
C=CCN1C(=O)/C(=C\C=C\c2ccco2)C(=O)NC1=S
|
| CHEMBL570408 | P51452 | — | 268.3 Da LogP 2.48 TPSA 52.6 | ✓ Ro5 | Alert |
COc1ccc(OC)c2c1C(=O)c1ccccc1C2=O
|
| CHEMBL577311 | P51452 | — | 364.2 Da LogP 2.15 TPSA 92.4 | ✓ Ro5 | ✓ Clean |
CCOC(=O)c1[nH]nc2c1C(=O)N(c1ccc(Br)cc1)C2=O
|
| CHEMBL585314 | P51452 | — | 395.5 Da LogP 4.14 TPSA 57.6 | ✓ Ro5 | Alert |
O=C(O)C(Cc1ccccc1)N1C(=O)/C(=C/C=C/c2ccccc2)SC1…
|
| CHEMBL585473 | P51452 | — | 352.3 Da LogP 3.39 TPSA 130.9 | ✓ Ro5 | ✓ Clean |
O=C(O)c1cccc(-c2ccc(/C=N/Nc3ccc([N+](=O)[O-])cn…
|
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 |
|---|---|---|---|---|---|
| ZINC100453719 | 1.000 | 386.8 Da LogP 2.65 TPSA 77.4 | ✓ Ro5 | ✓ Clean |
COc1ccc(OC)c(N2C(=O)[C@H]3ON=C(c4ccccc4Cl)[C@H]…
|
| ZINC101360752 | 1.000 | 386.8 Da LogP 2.65 TPSA 77.4 | ✓ Ro5 | ✓ Clean |
COc1ccc(OC)c(N2C(=O)[C@H]3ON=C(c4ccccc4Cl)[C@@H…
|
| ZINC101360755 | 1.000 | 386.8 Da LogP 2.65 TPSA 77.4 | ✓ Ro5 | ✓ Clean |
COc1ccc(OC)c(N2C(=O)[C@H]3C(c4ccccc4Cl)=NO[C@H]…
|
| ZINC101360756 | 1.000 | 386.8 Da LogP 2.65 TPSA 77.4 | ✓ Ro5 | ✓ Clean |
COc1ccc(OC)c(N2C(=O)[C@@H]3ON=C(c4ccccc4Cl)[C@H…
|
| ZINC1155215 | 1.000 | 350.5 Da LogP 4.49 TPSA 17.4 | ✓ Ro5 | ✓ Clean |
S=C(c1cn(CCOc2ccccc2)c2ccccc12)N1CCCC1
|
| ZINC13122596 | 1.000 | 388.4 Da LogP 4.78 TPSA 84.6 | ✓ Ro5 | ✓ Clean |
CCc1ccc(OCC(=O)Nc2ccc(-c3nc4ccccc4o3)c(O)c2)cc1
|
| ZINC13130697 | 1.000 | 251.4 Da LogP 2.56 TPSA 32.7 | ✓ Ro5 | ✓ Clean |
COc1cc(C(=S)N2CCCCC2)ccc1O
|
| ZINC13496800 | 1.000 | 313.4 Da LogP 2.36 TPSA 84.5 | ✓ Ro5 | ✓ Clean |
NS(=O)(=O)c1ccc(N/C(S)=N\C2CCCCC2)cc1
|
| ZINC13563660 | 1.000 | 385.1 Da LogP 3.86 TPSA 63.6 | ✓ Ro5 | Alert |
O=C1C(Cl)=C/C(=N\S(=O)(=O)c2ccc(Cl)cc2)C(Cl)=C1…
|
| ZINC1452085 | 1.000 | 332.4 Da LogP 3.98 TPSA 85.4 | ✓ Ro5 | Alert |
O=C1NC(=S)/C(=C\c2ccc(-c3ccc([N+](=O)[O-])cc3)o…
|
| ZINC1648162 | 1.000 | 315.4 Da LogP 3.54 TPSA 86.6 | ✓ Ro5 | ✓ Clean |
O=S(=O)(O)c1cc(O)c2cc(Nc3ccccc3)ccc2c1
|
| ZINC16713007 | 1.000 | 332.4 Da LogP 3.98 TPSA 85.4 | ✓ Ro5 | Alert |
O=C1NC(=S)/C(=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)o…
|
| ZINC18085270 | 1.000 | 364.2 Da LogP 2.15 TPSA 92.4 | ✓ Ro5 | ✓ Clean |
CCOC(=O)c1[nH]nc2c1C(=O)N(c1ccc(Br)cc1)C2=O
|
| ZINC2224828 | 1.000 | 318.3 Da LogP 3.11 TPSA 65.1 | ✓ Ro5 | ✓ Clean |
Cc1ccc(-n2c(C)nc3oc4ccccc4c(=O)c3c2=O)cc1
|
| ZINC22478713 | 1.000 | 348.5 Da LogP 2.55 TPSA 54.5 | ✓ Ro5 | Alert |
Cc1ccc(-n2c(N)c(C(=O)N3CCN(C)CC3)sc2=S)cc1
|
| ZINC244550 | 1.000 | 261.3 Da LogP 3.27 TPSA 42.2 | ✓ Ro5 | Alert |
Cc1ccc(C)n1-c1ccc(SCC(=O)O)cc1
|
| ZINC2694358 | 1.000 | 458.5 Da LogP 3.55 TPSA 115.3 | ✓ Ro5 | ✓ Clean |
Cc1ccc(-c2nnn3c2nc(NCCc2ccc(S(N)(=O)=O)cc2)c2cc…
|
| ZINC2734879 | 1.000 | 378.4 Da LogP 3.39 TPSA 124.3 | ✓ Ro5 | ✓ Clean |
CCC(CC)c1nnc(NC(=O)c2cc(C(=O)OC)cc([N+](=O)[O-]…
|
| ZINC2878869 | 1.000 | 454.2 Da LogP 2.72 TPSA 71.8 | ✓ Ro5 | Alert |
COc1ccc(N2C(=O)/C(=C/c3ccc(I)o3)C(=O)NC2=S)cc1
|
| ZINC3426098 | 1.000 | 498.5 Da LogP 3.51 TPSA 135.3 | ✓ Ro5 | ✓ Clean |
CCOC(=O)c1sc2nc3c(SCC(=O)O)cc(C(=O)c4ccccc4O)cn…
|
| ZINC36379971 | 1.000 | 438.4 Da LogP 3.42 TPSA 184.9 | ✓ Ro5 | ✓ Clean |
O=C(Nc1cc([N+](=O)[O-])ccc1O)c1cccc(C(=O)Nc2cc(…
|
| ZINC4016162 | 1.000 | 268.3 Da LogP 2.48 TPSA 52.6 | ✓ Ro5 | Alert |
COc1ccc(OC)c2c1C(=O)c1ccccc1C2=O
|
| ZINC4103115 | 1.000 | 427.6 Da LogP 2.63 TPSA 75.9 | ✓ Ro5 | ✓ Clean |
Cn1c(=O)[nH]c(=O)c2c1nc(SCCN1CCCCC1)n2CCCc1cccc…
|
| ZINC4359841 | 1.000 | 398.5 Da LogP 4.58 TPSA 82.3 | ✓ Ro5 | ✓ Clean |
CSc1ccc2nc(Nc3nnc(-c4ccc5c(c4)OCCO5)o3)sc2c1
|
| ZINC442669 | 1.000 | 268.3 Da LogP 2.15 TPSA 81.4 | ✓ Ro5 | ✓ Clean |
COC(=O)Nc1sc2c(c1C(N)=O)CC[C@H](C)C2
|
| ZINC442670 | 1.000 | 268.3 Da LogP 2.15 TPSA 81.4 | ✓ Ro5 | ✓ Clean |
COC(=O)Nc1sc2c(c1C(N)=O)CC[C@@H](C)C2
|
| ZINC462738 | 1.000 | 268.8 Da LogP 2.65 TPSA 6.5 | ✓ Ro5 | ✓ Clean |
CCN1CCN(C(=S)c2ccc(Cl)cc2)CC1
|
| ZINC5415331 | 1.000 | 396.4 Da LogP 3.22 TPSA 135.0 | ✓ Ro5 | ✓ Clean |
CCCCCn1c(N)c(-c2nc3ccccc3o2)c2c([N+](=O)[O-])nn…
|
| ZINC6645245 | 1.000 | 454.2 Da LogP 2.72 TPSA 71.8 | ✓ Ro5 | Alert |
COc1ccc(N2C(=O)/C(=C\c3ccc(I)o3)C(=O)NC2=S)cc1
|
| ZINC8720250 | 1.000 | 471.6 Da LogP 4.72 TPSA 87.7 | ✓ Ro5 | Alert |
COc1ccccc1NS(=O)(=O)c1cc(NC(=O)c2sccc2C)ccc1N1C…
|
| ZINC9015888 | 1.000 | 445.3 Da LogP 4.53 TPSA 91.6 | ✓ Ro5 | ✓ Clean |
O=C(O)c1ccc(NC(=S)NC(=O)c2ccc(-c3ccc(Br)cc3)o2)…
|
| ZINC8685078 | 0.972 | 299.4 Da LogP 1.97 TPSA 84.5 | ✓ Ro5 | ✓ Clean |
NS(=O)(=O)c1ccc(N/C(S)=N\C2CCCC2)cc1
|
| ZINC13127815 | 0.968 | 237.3 Da LogP 2.17 TPSA 32.7 | ✓ Ro5 | ✓ Clean |
COc1cc(C(=S)N2CCCC2)ccc1O
|
| ZINC382916 | 0.957 | 240.3 Da LogP 2.92 TPSA 35.5 | ✓ Ro5 | ✓ Clean |
COc1ccc(OC)c2c1C(=O)c1ccccc1-2
|
| ZINC35944138 | 0.917 | 303.2 Da LogP 2.46 TPSA 135.6 | ✓ Ro5 | ✓ Clean |
O=C(Nc1cc([N+](=O)[O-])ccc1O)c1cccc([N+](=O)[O-…
|
| ZINC4134841 | 0.893 | 413.5 Da LogP 2.24 TPSA 75.9 | ✓ Ro5 | ✓ Clean |
Cn1c(=O)[nH]c(=O)c2c1nc(SCCN1CCCCC1)n2CCc1ccccc1
|
| ZINC13496788 | 0.865 | 271.4 Da LogP 1.19 TPSA 84.5 | ✓ Ro5 | ✓ Clean |
NS(=O)(=O)c1ccc(N/C(S)=N\C2CC2)cc1
|
| ZINC2360917 | 0.854 | 304.3 Da LogP 2.80 TPSA 65.1 | ✓ Ro5 | ✓ Clean |
Cc1nc2oc3ccccc3c(=O)c2c(=O)n1-c1ccccc1
|
| ZINC2694182 | 0.850 | 458.5 Da LogP 3.55 TPSA 115.3 | ✓ Ro5 | ✓ Clean |
Cc1cccc(-c2nnn3c2nc(NCCc2ccc(S(N)(=O)=O)cc2)c2c…
|
| ZINC9858835 | 0.847 | 479.0 Da LogP 3.90 TPSA 115.3 | ✓ Ro5 | ✓ Clean |
NS(=O)(=O)c1ccc(CCNc2nc3c(-c4ccc(Cl)cc4)nnn3c3c…
|
| ZINC5161796 | 0.842 | 395.4 Da LogP 2.78 TPSA 141.0 | ✓ Ro5 | ✓ Clean |
O=S(=O)(O)c1cccc(Nc2ccc3cc(S(=O)(=O)O)cc(O)c3c2…
|
| ZINC1202623 | 0.833 | 438.2 Da LogP 2.56 TPSA 88.8 | ✓ Ro5 | Alert |
COc1ccc(N2C(=O)NC(=O)/C(=C\c3ccc(I)o3)C2=O)cc1
|
| ZINC19973497 | 0.833 | 429.5 Da LogP 1.48 TPSA 85.2 | ✓ Ro5 | ✓ Clean |
Cn1c(=O)[nH]c(=O)c2c1nc(SCCN1CCOCC1)n2CCCc1cccc…
|
| ZINC6645244 | 0.833 | 438.2 Da LogP 2.56 TPSA 88.8 | ✓ Ro5 | Alert |
COc1ccc(N2C(=O)NC(=O)/C(=C/c3ccc(I)o3)C2=O)cc1
|
| ZINC101360956 | 0.830 | 391.2 Da LogP 3.29 TPSA 68.2 | ✓ Ro5 | ✓ Clean |
COc1ccc(Cl)cc1N1C(=O)[C@H]2ON=C(c3ccccc3Cl)[C@@…
|
| ZINC101360958 | 0.830 | 391.2 Da LogP 3.29 TPSA 68.2 | ✓ Ro5 | ✓ Clean |
COc1ccc(Cl)cc1N1C(=O)[C@H]2C(c3ccccc3Cl)=NO[C@H…
|
| ZINC101360960 | 0.830 | 391.2 Da LogP 3.29 TPSA 68.2 | ✓ Ro5 | ✓ Clean |
COc1ccc(Cl)cc1N1C(=O)[C@@H]2ON=C(c3ccccc3Cl)[C@…
|
| ZINC18211391 | 0.830 | 391.2 Da LogP 3.29 TPSA 68.2 | ✓ Ro5 | ✓ Clean |
COc1ccc(Cl)cc1N1C(=O)[C@H]2ON=C(c3ccccc3Cl)[C@H…
|
| ZINC1153588 | 0.826 | 368.5 Da LogP 4.63 TPSA 17.4 | ✓ Ro5 | ✓ Clean |
Fc1ccc(OCCn2cc(C(=S)N3CCCC3)c3ccccc32)cc1
|
| ZINC35982139 | 0.825 | 276.2 Da LogP 2.69 TPSA 92.5 | ✓ Ro5 | ✓ Clean |
O=C(Nc1cc([N+](=O)[O-])ccc1O)c1cccc(F)c1
|
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.