Protein profile
PA5332
catabolite repression control protein
Genome: NC_002516.2
Overview
Basic information about this protein and its source genome.
- Accession
- PA5332
- Gene
- CAZ10_32350 DT376_09125 IPC1295_10410 exoA PAERUG_P19_London_7_VIM_2_05_10_01808 L4V69_36320 ALP65_01013 crc GUL26_21635 GNQ48_25180 PA5332
- Status
- annotated
- Amino acids
- 259
- Structure source
- Experimental + AlphaFold
Target profile
Computed evidence for target prioritization.
- Human off-target
- hit
- Human identity (%)
- 32.743
- Human E-value
- 8.15e-11
- Gut microbiome off-target
- hit
- Essential (DEG)
- N
- Localization
- Cytoplasmic
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)
11- GO:0003906 Catalysis of the cleavage of the C-O-P bond in the AP site created when DNA glycosylase removes a damaged base, involved in the DNA base excision repair pathway (BER).
- GO:0008311 Catalysis of the sequential cleavage of mononucleotides from a free 3' terminus of a double-stranded DNA molecule.
- GO:0046872 Binding to a metal ion.
- GO:0008081 Catalysis of the hydrolysis of a phosphodiester to give a phosphomonoester and a free hydroxyl group.
- GO:0006284 In base excision repair, an altered base is removed by a DNA glycosylase enzyme, followed by excision of the resulting sugar phosphate. The small gap left in the DNA helix is filled in by the sequential action of DNA polymerase and DNA ligase.
- GO:0009372 The cell-cell signaling process in which single-celled organisms carry out coordinated responses by monitoring their own population density, and often also that of other microbes, by producing small, diffusible, signal molecules, detecting the concentration of these molecules, and triggering a signal transduction pathway when a certain threshold is reached. Quorum sensing can occur amongst microbial communities in the environment or within host organisms.
- GO:0043609 Any process that modulates the frequency, rate, or extent of carbon utilization.
- GO:1900190 Any process that modulates the frequency, rate or extent of single-species biofilm formation.
- GO:0004518 Catalysis of the cleavage of ester linkages within nucleic acids.
- GO:0003824 Catalysis of a biochemical reaction at physiological temperatures. In biologically catalyzed reactions, the reactants are known as substrates, and the catalysts are naturally occurring macromolecular substances known as enzymes. Enzymes possess specific binding sites for substrates, and are usually composed wholly or largely of protein, but RNA that has catalytic activity (ribozyme) is often also regarded as enzymatic.
- GO:0006281 The process of restoring DNA after damage. Genomes are subject to damage by chemical and physical agents in the environment (e.g. UV and ionizing radiations, chemical mutagens, fungal and bacterial toxins, etc.) and by free radicals or alkylating agents endogenously generated in metabolism. DNA is also damaged because of errors during its replication. A variety of different DNA repair pathways have been reported that include direct reversal, base excision repair, nucleotide excision repair, photoreactivation, bypass, double-strand break repair pathway, and mismatch repair pathway.
Sequence Features
Domain/signature hits from InterPro and related databases.
Show feature table
| Start | End | DB | Term | Name |
|---|---|---|---|---|
| 5 | 233 | Pfam | PF03372 | Endonuclease/Exonuclease/phosphatase family |
| 5 | 233 | InterPro | IPR005135 | Endonuclease/exonuclease/phosphatase |
| 1 | 254 | PANTHER | PTHR43250 | - |
| 1 | 254 | InterPro | IPR037493 | Exodeoxyribonuclease III-like |
| 1 | 259 | FunFam | G3DSA:3.60.10.10:FF:000001 | Exodeoxyribonuclease III |
| 1 | 253 | CDD | cd10281 | Nape_like_AP-endo |
| 1 | 259 | Gene3D | G3DSA:3.60.10.10 | Endonuclease/exonuclease/phosphatase |
| 1 | 259 | InterPro | IPR036691 | Endonuclease/exonuclease/phosphatase superfamily |
| 1 | 253 | NCBIfam | TIGR00633 | exodeoxyribonuclease III |
| 1 | 253 | InterPro | IPR004808 | AP endonuclease 1 |
| 1 | 254 | SUPERFAMILY | SSF56219 | DNase I-like |
| 1 | 254 | InterPro | IPR036691 | Endonuclease/exonuclease/phosphatase superfamily |
| 1 | 255 | ProSiteProfiles | PS51435 | AP endonucleases family 1 profile. |
| 1 | 255 | InterPro | IPR004808 | AP endonuclease 1 |
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
2 + 1Experimental PDB entries and predicted models. Click Switch to display a different structure in the viewer.
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 |
|---|---|---|---|---|---|---|---|
| 3 | 0.959 |
Pockets (P2RANK)
Showing top-ranked P2Rank candidates by probability. Probability is color-coded per P2Rank calibration: high (≥ 0.5), medium (0.2 – 0.49), low (< 0.2).
| P2RANK | Sticks | Spheres | Surfaces | Score | Probability | Labels | Zoom | Positions |
|---|---|---|---|---|---|---|---|---|
| 1 | 4.11 | 0.165 | ||||||
| 2 | 2.15 | 0.05 | ||||||
| 3 | 0.74 | 0.002 |
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 |
|---|---|---|---|---|---|---|---|
| 4 | 0.965 | ||||||
| 5 | 0.234 |
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 |
|---|---|---|---|---|---|---|
| PGA | P27695 | 156.0 Da LogP -0.82 TPSA 104.1 | ✓ Ro5 | ✓ Clean |
C(C(=O)O)OP(=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 |
|---|---|---|---|---|---|---|
| CHEMBL187266 | P27695 | 9.06 | 294.4 Da LogP 4.25 TPSA 47.3 | ✓ Ro5 | Alert |
Cc1coc2c1C(=O)C(=O)c1c-2ccc2c1CCCC2(C)C
|
| CHEMBL1323786 | P27695 | 8.96 | 252.7 Da LogP 0.83 TPSA 79.0 | ✓ Ro5 | ✓ Clean |
O=C1C2CC=C(Cl)CC2C(=O)N1c1nc[nH]n1
|
| CHEMBL1305422 | P27695 | 8.89 | 306.4 Da LogP 3.44 TPSA 72.8 | ✓ Ro5 | ✓ Clean |
C=C(C)C(=O)OCCCCCCOc1ccc(C(=O)O)cc1
|
| CHEMBL1566820 | P27695 | 8.89 | 385.4 Da LogP 2.35 TPSA 102.1 | ✓ Ro5 | ✓ Clean |
Cc1nnc(SCC(=O)NC(=O)NCc2ccco2)n1Cc1ccccc1
|
| CHEMBL1432717 | P27695 | 8.85 | 381.4 Da LogP 3.50 TPSA 92.8 | ✓ Ro5 | ✓ Clean |
O=[N+]([O-])c1ccc(/C(O)=C(/C([S-])=NCc2ccco2)[n…
|
| CHEMBL3210521 | P27695 | 8.85 | 365.4 Da LogP 2.78 TPSA 82.0 | ✓ Ro5 | ✓ Clean |
COc1ccc(/C=N/NC(=O)COc2cccc3cccnc23)cc1OC
|
| CHEMBL578390 | P27695 | 8.80 | 378.5 Da LogP 4.11 TPSA 89.9 | ✓ Ro5 | Alert |
CCCCCCCCC/C(=C\C1=C(C)C(=O)C(OC)=C(OC)C1=O)C(=O…
|
| CHEMBL1410367 | P27695 | 8.74 | 291.4 Da LogP 4.41 TPSA 29.1 | ✓ Ro5 | ✓ Clean |
CCCCC#Cc1ccccc1CC(=O)Nc1ccccc1
|
| CHEMBL3197141 | P27695 | 8.70 | 365.4 Da LogP 2.97 TPSA 107.1 | ✓ Ro5 | Alert |
Cc1cc(C(=O)N/N=C/c2ccc(O)c(O)c2O)c(C)n1-c1ccccc1
|
| CHEMBL1391063 | P27695 | 8.66 | 956.7 Da LogP 0.02 TPSA 447.1 | 3 viol. | Alert |
O=C(O)C[C@@H]1C(=O)O[C@@H]2C(COC(=O)c3cc(O)c(O)…
|
| CHEMBL1971760 | P27695 | 8.66 | 300.4 Da LogP 3.10 TPSA 45.4 | ✓ Ro5 | ✓ Clean |
C/N=c1\scc(-c2ccccc2F)n1/N=C/c1ccc[nH]1
|
| CHEMBL1465659 | P27695 | 8.60 | 351.8 Da LogP 4.19 TPSA 74.1 | ✓ Ro5 | ✓ Clean |
Cc1c(-c2ccc(Cl)cc2)oc(=O)c2c(N)n(-c3ccccc3)nc12
|
| CHEMBL1611306 | P27695 | 8.60 | 334.4 Da LogP 4.76 TPSA 24.8 | ✓ Ro5 | ✓ Clean |
COc1ccccc1C1CN(c2ccccc2)N=C1c1cccs1
|
| CHEMBL1321148 | P27695 | 8.55 | 358.4 Da LogP 1.37 TPSA 114.9 | ✓ Ro5 | ✓ Clean |
O=C(CSc1nnnn1-c1ccccc1)NC(=O)NCc1ccco1
|
| CHEMBL1409844 | P27695 | 8.46 | 249.2 Da LogP 1.22 TPSA 106.5 | ✓ Ro5 | ✓ Clean |
Nc1cc([N+](=O)[O-])ccc1N1C(=O)CCCC1=O
|
| CHEMBL1451059 | P27695 | 8.46 | 280.4 Da LogP 2.78 TPSA 46.9 | ✓ Ro5 | Alert |
CCN(CC)Cc1cc(O)c(CN(CC)CC)cc1O
|
| CHEMBL1994685 | P27695 | 8.35 | 290.8 Da LogP 3.89 TPSA 53.8 | ✓ Ro5 | Alert |
COc1ccc(/C(C)=N/Nc2ccccc2Cl)c(O)c1
|
| CHEMBL1441170 | P27695 | 8.20 | 329.4 Da LogP -0.70 TPSA 107.8 | ✓ Ro5 | ✓ Clean |
CN1CCN2c3ccc(N)cc3CC3(C(=O)NC(=O)NC3=O)C2C1
|
| CHEMBL1500249 | P27695 | 8.20 | 940.7 Da LogP 1.69 TPSA 444.2 | 3 viol. | Alert |
O=C(OCC1O[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H](…
|
| CHEMBL3145010 | P27695 | 8.10 | 258.2 Da LogP 0.41 TPSA 92.8 | ✓ Ro5 | ✓ Clean |
COc1ccc(-n2nc3c(=O)[nH][nH]c3cc2=O)cc1
|
| CHEMBL1538023 | P27695 | 8.00 | 331.7 Da LogP 3.61 TPSA 89.1 | ✓ Ro5 | Alert |
CC1=NOC(=O)/C1=C\c1ccc(-c2ccc(Cl)c(C(=O)O)c2)o1
|
| CHEMBL1610567 | P27695 | 8.00 | 410.9 Da LogP 5.40 TPSA 56.3 | 1 viol. | ✓ Clean |
Cl.O=C(O)c1ccc2[nH]cc(CCCCN3CC=C(c4ccccc4)CC3)c…
|
| QHM | P27695 | 8.00 | 356.5 Da LogP 3.66 TPSA 52.6 | ✓ Ro5 | ✓ Clean |
CCN(CC)CCNc1ccc(c2c1C(=O)c3ccccc3S2)CO
|
| REF | P27695 | 7.85 | 302.2 Da LogP 1.31 TPSA 141.3 | ✓ Ro5 | Alert |
c1c2c-3c(c(c1O)O)OC(=O)c4c3c(c(c(c4)O)O)OC2=O
|
| CHEMBL1576814 | P27695 | 7.80 | 286.3 Da LogP 2.51 TPSA 62.6 | ✓ Ro5 | ✓ Clean |
O=C1N/C(=C/c2ccco2)C(=O)N1Cc1ccccc1F
|
| CHEMBL1404357 | P27695 | 7.55 | 260.3 Da LogP 1.84 TPSA 50.3 | ✓ Ro5 | ✓ Clean |
O=C1C2C3C=CC(CC3)C2C(=O)N1c1nccs1
|
| CHEMBL3196993 | P27695 | 7.45 | 378.4 Da LogP 0.79 TPSA 127.5 | ✓ Ro5 | Alert |
O=C(Cc1csc(N2CCOCC2)n1)N/N=C/c1ccc(O)c(O)c1O
|
| CHEMBL1257131 | P27695 | 7.40 | 390.9 Da LogP 3.07 TPSA 65.6 | ✓ Ro5 | Alert |
COC(=O)[C@H]1[C@H]2C[C@H]3c4[nH]c5ccccc5c4CCN3C…
|
| CHEMBL1358777 | P27695 | 7.35 | 224.3 Da LogP 3.87 TPSA 3.0 | ✓ Ro5 | ✓ Clean |
CC1=[N+](C)c2ccc3ccccc3c2C1(C)C
|
| CHEMBL1331939 | P27695 | 7.30 | 834.8 Da LogP 3.86 TPSA 326.4 | 3 viol. | ✓ Clean |
O=S(=O)(O)c1ccc2c(c1)-c1nc-2nc2[nH]c(nc3nc(nc4[…
|
| CHEMBL1425538 | P27695 | 7.30 | 634.5 Da LogP -0.30 TPSA 310.7 | 3 viol. | Alert |
O=C(O[C@@H]1OC2COC(=O)c3cc(O)c(O)c(O)c3-c3c(cc(…
|
| CHEMBL4210534 | P27695 | 7.26 | 512.7 Da LogP 4.10 TPSA 66.6 | 1 viol. | ✓ Clean |
c1cc2ccc3cc2cc1CNCCOCCNCc1ccc2ccc(cc2c1)CNCCOCC…
|
| QU4 | P27695 | 7.26 | 422.3 Da LogP 2.45 TPSA 169.4 | ✓ Ro5 | ✓ Clean |
c1cc(c(cc1C(=C2C=CC(=O)C(=C2)C(=O)O)c3ccc(c(c3)…
|
| CHEMBL4205402 | P27695 | 7.24 | 510.7 Da LogP 3.24 TPSA 72.2 | 2 viol. | ✓ Clean |
c1cc2ccc3cc2cc1CNCCNCCNCc1ccc2ccc(cc2c1)CNCCNCC…
|
| CHEMBL1307297 | P27695 | 7.20 | 266.3 Da LogP 1.81 TPSA 68.8 | ✓ Ro5 | ✓ Clean |
CCOC(=O)NC1(NC(C)C)Oc2ccccc2O1
|
| CHEMBL1322274 | P27695 | 7.20 | 429.5 Da LogP 4.28 TPSA 103.4 | ✓ Ro5 | ✓ Clean |
N#Cc1ccccc1CN1C(=O)S/C(=C/c2cccn2-c2ccc(C(=O)O)…
|
| DWT | P27695 | 7.14 | 503.5 Da LogP 5.75 TPSA 97.6 | 2 viol. | ✓ Clean |
Cc1ccc(cc1Nc2c3cn(nc3nc(n2)c4cccnc4)C)C(=O)Nc5c…
|
| CHEMBL279014 | P27695 | 7.05 | 340.5 Da LogP 4.48 TPSA 32.3 | ✓ Ro5 | ✓ Clean |
CCN(CC)CCNc1ccc(C)c2sc3ccccc3c(=O)c12
|
| CHEMBL311663 | P27695 | 7.05 | 458.4 Da LogP 2.23 TPSA 197.4 | 2 viol. | Alert |
O=C(OC1Cc2c(O)cc(O)cc2OC1c1cc(O)c(O)c(O)c1)c1cc…
|
| CHEMBL3191714 | P27695 | 7.00 | 333.3 Da LogP 0.47 TPSA 155.5 | 1 viol. | Alert |
Cc1ncc(CO)c(/C=N/NC(=O)c2cc(O)c(O)c(O)c2)c1O
|
| CHEMBL109037 | P27695 | 6.96 | 213.2 Da LogP -0.24 TPSA 124.0 | ✓ Ro5 | Alert |
NC(Cc1cc(O)c(O)cc1O)C(=O)O
|
| CHEMBL4216250 | P27695 | 6.92 | 422.5 Da LogP 5.85 TPSA 60.7 | 1 viol. | ✓ Clean |
CCn1c2ccccc2c2cc(/C=N/Nc3cc(C)nc4cc5c(cc34)OCO5…
|
| CHEMBL1601846 | P27695 | 6.90 | 278.2 Da LogP 0.72 TPSA 141.3 | ✓ Ro5 | Alert |
O=c1oc2c(cc1O)oc(=O)c1cc(O)c(O)c(O)c12
|
| CHEMBL1419637 | P27695 | 6.85 | 287.4 Da LogP 2.97 TPSA 53.7 | ✓ Ro5 | Alert |
CCc1cc(=O)oc2cc(C)c(CN3CCCC3)c(O)c12
|
| FIC | P27695 | 6.85 | 179.1 Da LogP 2.01 TPSA 53.1 | ✓ Ro5 | ✓ Clean |
c1cc2c(cc1F)cc([nH]2)C(=O)O
|
| CHEMBL351042 | P27695 | 6.80 | 197.2 Da LogP 0.05 TPSA 103.8 | ✓ Ro5 | Alert |
NC(Cc1ccc(O)c(O)c1)C(=O)O
|
| CHEMBL1325390 | P27695 | 6.75 | 762.6 Da LogP 3.47 TPSA 328.0 | 3 viol. | Alert |
O=C(OC1Cc2c(O)cc(O)cc2OC1c1cc(O)c(O)c(O)c1-c1c(…
|
| CHEMBL1525544 | P27695 | 6.75 | 373.4 Da LogP 1.82 TPSA 102.9 | ✓ Ro5 | ✓ Clean |
C=CCN1C(=O)NC(=O)/C(=C(/CC)NN=C(S)Nc2ccccc2)C1=O
|
| CHEMBL4205877 | P27695 | 6.75 | 415.5 Da LogP 3.60 TPSA 82.7 | ✓ Ro5 | ✓ Clean |
C/C(=N\Nc1cc(C)nc2cc3c(cc12)OCO3)c1cn(C)n(-c2cc…
|
| CHEMBL563444 | P27695 | 6.72 | 349.3 Da LogP 3.45 TPSA 74.2 | ✓ Ro5 | ✓ Clean |
Cc1cc(N/N=C/c2ccc3c(c2)OCO3)c2cc3c(cc2n1)OCO3
|
| CHEMBL4217125 | P27695 | 6.70 | 627.6 Da LogP 7.93 TPSA 0.0 | 2 viol. | ✓ Clean |
Brc1cc(-c2cc(Br)c(Br)c(Br)c2)cc(Br)c1Br
|
| CHEMBL56393 | P27695 | 6.70 | 297.3 Da LogP 2.30 TPSA 121.8 | ✓ Ro5 | Alert |
N#C/C(=C\c1ccc(O)c(O)c1)C(=O)c1ccc(O)c(O)c1
|
| CHEMBL404600 | P27695 | 6.66 | 335.4 Da LogP 3.73 TPSA 65.0 | ✓ Ro5 | ✓ Clean |
COc1cccc(/C=N/Nc2cc(C)nc3cc4c(cc23)OCO4)c1
|
| CHEMBL1160025 | P27695 | 6.60 | 774.2 Da LogP 3.85 TPSA 298.0 | 3 viol. | Alert |
Nc1c(S(=O)(=O)O)cc(Nc2ccc(Nc3nc(Cl)nc(Nc4ccc(S(…
|
| CHEMBL1365553 | P27695 | 6.60 | 840.1 Da LogP -6.16 TPSA 306.5 | 2 viol. | Alert |
Nc1c(S(=O)(=O)[O-])cc(Nc2ccc(Nc3nc(Cl)nc(Nc4ccc…
|
| CHEMBL4205950 | P27695 | 6.60 | 498.5 Da LogP -3.63 TPSA 155.9 | ✓ Ro5 | ✓ Clean |
CC(=O)Nc1ccc(/C=C/c2ccc(N=C=S)c(S(=O)(=O)[O-])c…
|
| CHEMBL1553873 | P27695 | 6.55 | 359.4 Da LogP 3.05 TPSA 79.1 | ✓ Ro5 | Alert |
COc1cc(N(C)C)cc(CN(C)CCc2ccc([N+](=O)[O-])cc2)c…
|
| CHEMBL1323312 | P27695 | 6.50 | 337.4 Da LogP 3.39 TPSA 98.2 | ✓ Ro5 | ✓ Clean |
NC(=O)c1oc2ccccc2c1NC(=O)c1nc2ccccc2s1
|
| CHEMBL1394337 | P27695 | 6.50 | 914.7 Da LogP 4.45 TPSA 394.7 | 3 viol. | Alert |
O=C(OC1Cc2c(O)cc(O)cc2OC1c1cc(O)c(O)c(O)c1-c1c(…
|
| CHEMBL1554829 | P27695 | 6.50 | 378.0 Da LogP 2.55 TPSA 98.0 | ✓ Ro5 | Alert |
O=c1c(O)c(Br)ccc2c(Br)c(O)c(O)c(O)c12
|
| CHEMBL59451 | P27695 | 6.50 | 338.3 Da LogP 1.88 TPSA 139.8 | 1 viol. | Alert |
COCc1cc(O)c(O)c(O)c1-c1c(COC)cc(O)c(O)c1O
|
| MYC | P27695 | 6.50 | 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
|
| CHEMBL1509377 | P27695 | 6.45 | 497.0 Da LogP 2.88 TPSA 123.3 | ✓ Ro5 | ✓ Clean |
C=C(C)C(=O)Nc1cccc(C2=NOC3(C2)C[C@H](C(N)=O)N(C…
|
| CHEMBL1305518 | P27695 | 6.40 | 465.0 Da LogP 3.68 TPSA 121.3 | ✓ Ro5 | ✓ Clean |
Cc1ccc(S(=O)(=O)Nc2cc(O)nc(SCC(=O)Nc3ccccc3Cl)n…
|
| CHEMBL1346456 | P27695 | 6.40 | 300.3 Da LogP 3.43 TPSA 68.2 | ✓ Ro5 | ✓ Clean |
COc1cc2c(ccc3cc(OC)c(OC)c(O)c32)cc1O
|
| CHEMBL1438439 | P27695 | 6.40 | 318.2 Da LogP 1.69 TPSA 151.6 | 1 viol. | Alert |
O=c1c(-c2cc(O)c(O)c(O)c2)coc2cc(O)c(O)c(O)c12
|
| CHEMBL1560245 | P27695 | 6.40 | 319.3 Da LogP 1.77 TPSA 87.0 | ✓ Ro5 | ✓ Clean |
COc1ccc(C(=O)OCC(=O)NCc2ccco2)cc1OC
|
| CHEMBL3189657 | P27695 | 6.40 | 298.3 Da LogP 1.43 TPSA 110.4 | ✓ Ro5 | Alert |
O=C1c2ccccc2C(=O)N1/N=C/c1ccc(O)c(O)c1O
|
| CHEMBL1376492 | P27695 | 6.35 | 262.3 Da LogP 2.32 TPSA 74.0 | ✓ Ro5 | ✓ Clean |
Cc1nc(SCC(=O)O)c(C#N)c2c1CCCC2
|
| CHEMBL487203 | P27695 | 6.35 | 330.2 Da LogP 1.92 TPSA 119.3 | ✓ Ro5 | ✓ Clean |
COc1c(O)cc2c(=O)oc3c(OC)c(O)cc4c(=O)oc1c2c34
|
| TIY | P27695 | 6.35 | 220.2 Da LogP 1.02 TPSA 98.0 | ✓ Ro5 | Alert |
c1c2c(c(c(c1O)O)O)C(=O)C(=CC=C2)O
|
| CHEMBL234338 | P27695 | 6.30 | 302.2 Da LogP 1.99 TPSA 131.4 | ✓ Ro5 | Alert |
O=c1cc(-c2ccc(O)cc2)oc2c(O)c(O)c(O)c(O)c12
|
| CHEMBL253570 | P27695 | 6.30 | 318.2 Da LogP 1.69 TPSA 151.6 | 1 viol. | Alert |
O=c1c(O)c(-c2ccc(O)c(O)c2)oc2c(O)c(O)cc(O)c12
|
| CHEMBL3191528 | P27695 | 6.30 | 378.3 Da LogP 4.44 TPSA 70.6 | ✓ Ro5 | ✓ Clean |
C/C(CC(=O)Nc1cccc(Cl)c1Cl)=N\NC(=O)c1ccccc1C
|
| CHEMBL33864 | P27695 | 6.30 | 206.3 Da LogP 2.79 TPSA 37.3 | ✓ Ro5 | ✓ Clean |
O=C(O)CCCCC1CCSS1
|
| PQR | P27695 | 6.30 | 168.2 Da LogP 1.22 TPSA 73.1 | ✓ Ro5 | Alert |
CN(c1ccc(c(c1)O)O)N=O
|
| CHEMBL1524942 | P27695 | 6.25 | 416.4 Da LogP 4.35 TPSA 99.8 | ✓ Ro5 | ✓ Clean |
Cc1ccc(CN2C(=O)N/C(=C\c3ccc(-c4ccc(C(=O)O)cc4C)…
|
| CHEMBL337702 | P27695 | 6.25 | 169.2 Da LogP 0.30 TPSA 86.7 | ✓ Ro5 | Alert |
NCCc1cc(O)c(O)cc1O
|
| CHEMBL718 | P27695 | 6.25 | 211.2 Da LogP 0.44 TPSA 103.8 | ✓ Ro5 | Alert |
CC(N)(Cc1ccc(O)c(O)c1)C(=O)O
|
| 3WL | P27695 | 6.20 | 270.2 Da LogP 2.58 TPSA 90.9 | ✓ Ro5 | Alert |
c1ccc(cc1)C2=CC(=O)c3c(cc(c(c3O)O)O)O2
|
| ROA | P27695 | 6.20 | 360.3 Da LogP 1.76 TPSA 144.5 | ✓ Ro5 | Alert |
c1cc(c(cc1C[C@H](C(=O)O)OC(=O)/C=C/c2ccc(c(c2)O…
|
| CHEMBL5917464 | P27695 | 6.19 | 340.3 Da LogP 3.22 TPSA 112.0 | ✓ Ro5 | ✓ Clean |
Cc1cc(N/N=C/c2ccc([N+](=O)[O-])o2)c2cc3c(cc2n1)…
|
| CHEMBL5969187 | P27695 | 6.17 | 401.4 Da LogP 3.51 TPSA 93.5 | ✓ Ro5 | ✓ Clean |
Cc1cc(N/N=C/c2c(C)[nH]n(-c3ccccc3)c2=O)c2cc3c(c…
|
| CHEMBL1314924 | P27695 | 6.15 | 862.7 Da LogP -1.10 TPSA 348.0 | 3 viol. | ✓ Clean |
O=C(O)c1cc(O)c2c(c1)[C@H]([C@H]1c3cc(C(=O)O)cc(…
|
| CHEMBL1386676 | P27695 | 6.15 | 376.5 Da LogP 3.02 TPSA 97.1 | ✓ Ro5 | ✓ Clean |
Cc1sc2ncnc(SCC(=O)NC(=O)NCc3ccco3)c2c1C
|
| CHEMBL1560136 | P27695 | 6.15 | 267.3 Da LogP 3.11 TPSA 49.1 | ✓ Ro5 | ✓ Clean |
COc1ccc2nc(N3CCCCC3)c(C#N)cc2c1
|
| CHEMBL1224512 | P27695 | 6.10 | 246.2 Da LogP 1.93 TPSA 90.9 | ✓ Ro5 | Alert |
O=c1cc(O)cc(/C=C/c2ccc(O)c(O)c2)o1
|
| CHEMBL1495997 | P27695 | 6.10 | 229.3 Da LogP 3.05 TPSA 29.1 | ✓ Ro5 | ✓ Clean |
CC1(C)CC(=O)C=C(NCc2ccccc2)C1
|
| CHEMBL4211672 | P27695 | 6.10 | 401.0 Da LogP 7.37 TPSA 26.3 | 1 viol. | ✓ Clean |
CC(C)(C)c1ccc(OC(=O)c2sc3ccccc3c2Cl)c(C(C)(C)C)…
|
| LNR | P27695 | 6.10 | 169.2 Da LogP 0.09 TPSA 86.7 | ✓ Ro5 | Alert |
c1cc(c(cc1[C@H](CN)O)O)O
|
| CHEMBL1353644 | P27695 | 6.05 | 432.5 Da LogP 1.22 TPSA 112.0 | ✓ Ro5 | ✓ Clean |
O=C(CN1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1)NC(=O)NCc…
|
| CHEMBL1385364 | P27695 | 6.05 | 247.7 Da LogP 3.15 TPSA 29.1 | ✓ Ro5 | ✓ Clean |
CC(C)(C)NC(=O)c1cc(F)c(F)cc1Cl
|
| CHEMBL1414095 | P27695 | 6.05 | 225.2 Da LogP -1.40 TPSA 92.5 | ✓ Ro5 | ✓ Clean |
NC(=O)C1CCN(C2CC(=O)NC2=O)CC1
|
| CHEMBL1416177 | P27695 | 6.05 | 432.5 Da LogP 3.36 TPSA 74.7 | ✓ Ro5 | Alert |
CCc1cc2c(=O)c(-c3nc4ccccc4n3C)coc2c(CN2CCN(C)CC…
|
| CHEMBL255881 | P27695 | 6.05 | 309.4 Da LogP 2.51 TPSA 70.8 | ✓ Ro5 | Alert |
CC(C(=O)O)N1C(=O)/C(=C/C=C/c2ccco2)SC1=S
|
| CHEMBL4203747 | P27695 | 6.05 | 429.3 Da LogP 7.98 TPSA 24.9 | 1 viol. | ✓ Clean |
Cc1sc(Nc2cc(Cl)cc(Cl)c2)nc1-c1ccc(-c2ccccc2F)cc1
|
| FSE | P27695 | 6.05 | 286.2 Da LogP 2.28 TPSA 111.1 | ✓ Ro5 | Alert |
c1cc(c(cc1C2=C(C(=O)c3ccc(cc3O2)O)O)O)O
|
| CHEMBL1357760 | P27695 | 6.00 | 519.4 Da LogP 2.28 TPSA 138.6 | 1 viol. | ✓ Clean |
CN(C(=O)Cc1ccc(Cl)c(Cl)c1)[C@@H]1CCCC[C@@H]1N1C…
|
| CHEMBL1526624 | P27695 | 6.00 | 458.6 Da LogP 4.59 TPSA 101.1 | ✓ Ro5 | Alert |
CCn1c(CSc2nc3ccccc3s2)nnc1SCC(=O)c1ccc(O)c(O)c1
|
| CHEMBL1706858 | P27695 | 6.00 | 315.4 Da LogP 3.59 TPSA 54.0 | ✓ Ro5 | ✓ Clean |
CC(=O)Nc1sc2c(c1-c1nc3ccccc3s1)CNC2
|
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 |
|---|---|---|---|---|---|
| ZINC100055463 | 1.000 | 212.2 Da LogP -4.22 TPSA 141.6 | 1 viol. | ✓ Clean |
OC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)[C@H](O)CO
|
| ZINC100064885 | 1.000 | 212.2 Da LogP -4.22 TPSA 141.6 | 1 viol. | ✓ Clean |
OC[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
|
| ZINC100898349 | 1.000 | 260.3 Da LogP 1.84 TPSA 50.3 | ✓ Ro5 | ✓ Clean |
O=C1[C@H]2[C@H]3C=C[C@@H](CC3)[C@H]2C(=O)N1c1nc…
|
| ZINC100898354 | 1.000 | 260.3 Da LogP 1.84 TPSA 50.3 | ✓ Ro5 | ✓ Clean |
O=C1[C@@H]2[C@@H](C(=O)N1c1nccs1)[C@H]1C=C[C@H]…
|
| ZINC101681681 | 1.000 | 396.4 Da LogP -1.07 TPSA 159.6 | ✓ Ro5 | ✓ Clean |
Cc1n[nH]c(=S)n(NC(=O)/C=C/C(=O)Nn2c(=S)[nH]nc(C…
|
| ZINC104316690 | 1.000 | 260.3 Da LogP 1.84 TPSA 50.3 | ✓ Ro5 | ✓ Clean |
O=C1[C@@H]2[C@H]3C=C[C@@H](CC3)[C@H]2C(=O)N1c1n…
|
| ZINC14252145 | 1.000 | 378.5 Da LogP 4.11 TPSA 89.9 | ✓ Ro5 | Alert |
CCCCCCCCC/C(=C\C1=C(C)C(=O)C(OC)=C(OC)C1=O)C(=O…
|
| ZINC1496655 | 1.000 | 224.3 Da LogP 3.87 TPSA 3.0 | ✓ Ro5 | ✓ Clean |
CC1=[N+](C)c2ccc3ccccc3c2C1(C)C
|
| ZINC1650576 | 1.000 | 294.4 Da LogP 4.25 TPSA 47.3 | ✓ Ro5 | Alert |
Cc1coc2c1C(=O)C(=O)c1c-2ccc2c1CCCC2(C)C
|
| ZINC17780060 | 1.000 | 212.2 Da LogP -4.22 TPSA 141.6 | 1 viol. | ✓ Clean |
OC[C@@H](O)[C@H](O)C(O)[C@H](O)[C@H](O)CO
|
| ZINC17952732 | 1.000 | 212.2 Da LogP -4.22 TPSA 141.6 | 1 viol. | ✓ Clean |
OC[C@H](O)[C@@H](O)C(O)[C@H](O)[C@H](O)CO
|
| ZINC18042331 | 1.000 | 242.2 Da LogP -4.86 TPSA 161.8 | 1 viol. | ✓ Clean |
OC[C@H](O)[C@H](O)[C@H](O)[C@H](O)[C@H](O)[C@H]…
|
| ZINC18120313 | 1.000 | 212.2 Da LogP -4.22 TPSA 141.6 | 1 viol. | ✓ Clean |
OC[C@H](O)[C@H](O)C(O)[C@H](O)[C@H](O)CO
|
| ZINC2012718 | 1.000 | 213.2 Da LogP -0.24 TPSA 124.0 | ✓ Ro5 | Alert |
N[C@@H](Cc1cc(O)c(O)cc1O)C(=O)O
|
| ZINC2140959 | 1.000 | 213.2 Da LogP -0.24 TPSA 124.0 | ✓ Ro5 | Alert |
N[C@H](Cc1cc(O)c(O)cc1O)C(=O)O
|
| ZINC2492059 | 1.000 | 252.7 Da LogP 0.83 TPSA 79.0 | ✓ Ro5 | ✓ Clean |
O=C1[C@H]2CC=C(Cl)C[C@@H]2C(=O)N1c1nc[nH]n1
|
| ZINC2492062 | 1.000 | 252.7 Da LogP 0.83 TPSA 79.0 | ✓ Ro5 | ✓ Clean |
O=C1[C@H]2CC(Cl)=CC[C@H]2C(=O)N1c1nc[nH]n1
|
| ZINC2573389 | 1.000 | 306.4 Da LogP 3.44 TPSA 72.8 | ✓ Ro5 | ✓ Clean |
C=C(C)C(=O)OCCCCCCOc1ccc(C(=O)O)cc1
|
| ZINC3411399 | 1.000 | 385.4 Da LogP 2.35 TPSA 102.1 | ✓ Ro5 | ✓ Clean |
Cc1nnc(SCC(=O)NC(=O)NCc2ccco2)n1Cc1ccccc1
|
| ZINC34878673 | 1.000 | 432.5 Da LogP 1.22 TPSA 112.0 | ✓ Ro5 | ✓ Clean |
O=C(CN1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1)NC(=O)NCc…
|
| ZINC3495358 | 1.000 | 376.5 Da LogP 3.02 TPSA 97.1 | ✓ Ro5 | ✓ Clean |
Cc1sc2ncnc(SCC(=O)NC(=O)NCc3ccco3)c2c1C
|
| ZINC3830916 | 1.000 | 356.5 Da LogP 3.66 TPSA 52.6 | ✓ Ro5 | ✓ Clean |
CCN(CC)CCNc1ccc(CO)c2sc3ccccc3c(=O)c12
|
| ZINC3871633 | 1.000 | 270.2 Da LogP 2.58 TPSA 90.9 | ✓ Ro5 | Alert |
O=c1cc(-c2ccccc2)oc2cc(O)c(O)c(O)c12
|
| ZINC3979006 | 1.000 | 212.2 Da LogP -4.22 TPSA 141.6 | 1 viol. | ✓ Clean |
OC[C@@H](O)[C@@H](O)C(O)[C@H](O)[C@H](O)CO
|
| ZINC4099011 | 1.000 | 210.3 Da LogP 2.98 TPSA 37.3 | ✓ Ro5 | ✓ Clean |
C=C/C(C)=C/[C@@]1(C)SC(=O)C(C)=C1O
|
| ZINC431552 | 1.000 | 216.3 Da LogP 2.58 TPSA 27.1 | ✓ Ro5 | ✓ Clean |
Cc1ccc(C)c(OCCn2ccnc2)c1
|
| ZINC4403103 | 1.000 | 242.2 Da LogP -4.86 TPSA 161.8 | 1 viol. | ✓ Clean |
OC[C@@H](O)[C@H](O)[C@H](O)[C@H](O)[C@H](O)[C@H…
|
| ZINC4403105 | 1.000 | 242.2 Da LogP -4.86 TPSA 161.8 | 1 viol. | ✓ Clean |
OC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)[C@H](O)[C@H…
|
| ZINC4403107 | 1.000 | 242.2 Da LogP -4.86 TPSA 161.8 | 1 viol. | ✓ Clean |
OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)[C@H](O)[C@…
|
| ZINC4887558 | 1.000 | 302.2 Da LogP 1.99 TPSA 131.4 | ✓ Ro5 | Alert |
O=c1cc(-c2ccc(O)cc2)oc2c(O)c(O)c(O)c(O)c12
|
| ZINC53021620 | 1.000 | 210.3 Da LogP 2.98 TPSA 37.3 | ✓ Ro5 | ✓ Clean |
C=C/C(C)=C/[C@]1(C)SC(=O)C(C)=C1O
|
| ZINC88897 | 1.000 | 267.2 Da LogP 3.33 TPSA 91.2 | ✓ Ro5 | ✓ Clean |
Nc1ncnc2oc(-c3ccco3)c(-c3ccco3)c12
|
| ZINC9212412 | 1.000 | 212.2 Da LogP -4.22 TPSA 141.6 | 1 viol. | ✓ Clean |
OC[C@H](O)[C@@H](O)C(O)[C@H](O)[C@@H](O)CO
|
| ZINC1533114 | 0.980 | 374.5 Da LogP 4.98 TPSA 56.3 | ✓ Ro5 | ✓ Clean |
O=C(O)c1ccc2[nH]cc(CCCCN3CC=C(c4ccccc4)CC3)c2c1
|
| ZINC622264 | 0.978 | 414.6 Da LogP 4.99 TPSA 55.9 | ✓ Ro5 | ✓ Clean |
CC[N+](C)(CC)CCC[n+]1c(-c2ccccc2)c2cc(N)ccc2c2c…
|
| ZINC2381146 | 0.971 | 278.3 Da LogP 2.66 TPSA 72.8 | ✓ Ro5 | ✓ Clean |
C=C(C)C(=O)OCCCCOc1ccc(C(=O)O)cc1
|
| ZINC5413237 | 0.960 | 213.3 Da LogP 2.35 TPSA 29.1 | ✓ Ro5 | Alert |
O=C1NC(=S)SC1=C1CCCCC1
|
| ZINC9331545 | 0.960 | 227.4 Da LogP 2.74 TPSA 29.1 | ✓ Ro5 | Alert |
O=C1NC(=S)SC1=C1CCCCCC1
|
| ZINC2381145 | 0.914 | 264.3 Da LogP 2.27 TPSA 72.8 | ✓ Ro5 | ✓ Clean |
C=C(C)C(=O)OCCCOc1ccc(C(=O)O)cc1
|
| ZINC5010737 | 0.865 | 400.5 Da LogP 3.41 TPSA 72.8 | ✓ Ro5 | ✓ Clean |
CCN(CCNc1ccc(CO)c2sc3ccccc3c(=O)c12)CC(C)(C)O
|
| ZINC16663542 | 0.865 | 230.3 Da LogP 2.97 TPSA 27.1 | ✓ Ro5 | ✓ Clean |
Cc1ccc(C)c(OCCCn2ccnc2)c1
|
| ZINC87437 | 0.857 | 333.4 Da LogP 3.31 TPSA 68.0 | ✓ Ro5 | ✓ Clean |
Cc1sc2ncnc(SCC(=O)NCc3ccco3)c2c1C
|
| ZINC34887527 | 0.855 | 389.5 Da LogP 1.51 TPSA 82.9 | ✓ Ro5 | ✓ Clean |
O=C(CN1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1)NCc1ccco1
|
| ZINC2618685 | 0.852 | 342.4 Da LogP 2.64 TPSA 73.0 | ✓ Ro5 | ✓ Clean |
Cc1nnc(SCC(=O)NCc2ccco2)n1Cc1ccccc1
|
| ZINC2494543 | 0.842 | 244.3 Da LogP 3.36 TPSA 27.1 | ✓ Ro5 | ✓ Clean |
Cc1ccc(C)c(OCCCCn2ccnc2)c1
|
| ZINC32273167 | 0.837 | 294.4 Da LogP 3.98 TPSA 47.3 | ✓ Ro5 | Alert |
Cc1coc2c1C(=O)c1ccc3c(c1C2=O)CCCC3(C)C
|
| ZINC2385447 | 0.833 | 250.2 Da LogP 1.88 TPSA 72.8 | ✓ Ro5 | ✓ Clean |
C=C(C)C(=O)OCCOc1ccc(C(=O)O)cc1
|
| ZINC100237654 | 0.824 | 246.3 Da LogP 1.45 TPSA 50.3 | ✓ Ro5 | ✓ Clean |
O=C1[C@@H]2[C@@H](C(=O)N1c1nccs1)[C@H]1C=C[C@H]…
|
| ZINC17779199 | 0.824 | 246.3 Da LogP 1.45 TPSA 50.3 | ✓ Ro5 | ✓ Clean |
O=C1[C@H]2[C@H]3C=C[C@H](C3)[C@H]2C(=O)N1c1nccs1
|
| ZINC3791310 | 0.824 | 355.5 Da LogP 3.63 TPSA 58.4 | ✓ Ro5 | ✓ Clean |
CCN(CC)CCNc1ccc(CN)c2sc3ccccc3c(=O)c12
|
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.