Length
268
Pocket druggability (P2Rank · AlphaFold DB model)
0.736
Direct ligand evidence
0
151 total records
Functional annotation
1 EC
7 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
Core gene across strains
Marked as conserved by both pan-genome tools: Roary and CoreCruncher.
Second pocket predictor agrees
P2Rank predicted binding-site probability 0.74.
Structure available
AlphaFold DB model + ColabFold model
Ligand evidence via structure/bioactivity
1 structural and 100 bioactivity records.
Risks to review
Human similarity
Top human hit identity: 30.172%. This target also has a predicted binding pocket (P2Rank 0.74) — check the ligand evidence before deprioritizing on off-target risk alone.
Microbiome similarity
151 of 4744 screened genomes (3.2%) have a significant similarity hit. This target also has a predicted binding pocket (P2Rank 0.74) — check the ligand evidence before deprioritizing on off-target risk alone.
Weak predicted binding pocket
FPocket selected-pocket score 0.19.
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 (%)
- 30.172 Lower values reduce human off-target concern.
- Human E-value
- 6.47e-11
- Gut microbiome similarity
- 3.2% of screened genomes Lower prevalence suggests narrower overlap with the screened gut microbiome.
Essentiality
- Essential (DEG)
- Y
- DEG identity (%)
- 72.285 Higher values support similarity to known essential genes.
- DEG E-value
- 1.04e-148 Smaller values mean stronger essential-gene similarity.
Structure confidence
- ColabFold pLDDT
- 97.02 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)
0.736
Druggability (FPocket)
0.186
ColabFold model
Core conservation
Conserved core gene
Gut microbiome
151 / 4744
genomes with a hit
Sequence
Primary amino-acid sequence viewer.
MKFVSFNINGLRARPHQLAAIVEKHQPDVIGLQETKVHDDMFPLEEVARLGYNVFYHGQKGHYGVALLTKETPIAVRRGFPDDGEEAQRRIIMAEIPSPFGNVTVINGYFPQGESRDHETKFPAKAAFYQNLQNYLETELNKENPVLIMGDMNISPTDLDIGIGEENRKRWLRTGKCSFLPEEREWMDRLLGWGLVDTWRQANPDNHEHFSWFDYRSKGFDDNRGLRIDLLLASQPLAQRCVETGIDYEIRGMEKPSDHAPVWATFRP
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: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:0008311 Catalysis of the sequential cleavage of mononucleotides from a free 3' terminus of a double-stranded DNA molecule.
- 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.
- GO:0004519 Catalysis of the cleavage of ester linkages within nucleic acids by creating internal breaks.
- GO:0003677 Any molecular function by which a gene product interacts selectively and non-covalently with DNA (deoxyribonucleic acid).
- GO:0004518 Catalysis of the cleavage of ester linkages within nucleic acids.
- GO:0046872 Binding to a metal ion.
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 | 268 | ProSiteProfiles | PS51435 | AP endonucleases family 1 profile. |
| 1 | 268 | InterPro | IPR004808 | AP endonuclease 1 |
| 1 | 266 | NCBIfam | TIGR00195 | exodeoxyribonuclease III |
| 1 | 268 | FunFam | G3DSA:3.60.10.10:FF:000006 | Exodeoxyribonuclease III |
| 1 | 267 | SUPERFAMILY | SSF56219 | DNase I-like |
| 1 | 267 | InterPro | IPR036691 | Endonuclease/exonuclease/phosphatase superfamily |
| 1 | 266 | CDD | cd09086 | ExoIII-like_AP-endo |
| 1 | 266 | InterPro | IPR037493 | Exodeoxyribonuclease III-like |
| 223 | 234 | ProSitePatterns | PS00728 | AP endonucleases family 1 signature 3. |
| 223 | 234 | InterPro | IPR020848 | AP endonuclease 1, conserved site |
| 1 | 268 | Gene3D | G3DSA:3.60.10.10 | Endonuclease/exonuclease/phosphatase |
| 1 | 268 | InterPro | IPR036691 | Endonuclease/exonuclease/phosphatase superfamily |
| 1 | 267 | PANTHER | PTHR43250 | - |
| 1 | 267 | InterPro | IPR037493 | Exodeoxyribonuclease III-like |
| 4 | 259 | Pfam | PF03372 | Endonuclease/Exonuclease/phosphatase family |
| 4 | 259 | InterPro | IPR005135 | Endonuclease/exonuclease/phosphatase |
| 27 | 36 | ProSitePatterns | PS00726 | AP endonucleases family 1 signature 1. |
| 27 | 36 | InterPro | IPR020847 | AP endonuclease 1, binding site |
| 1 | 266 | NCBIfam | TIGR00633 | exodeoxyribonuclease III |
| 1 | 266 | InterPro | IPR004808 | AP endonuclease 1 |
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
0.736
Surrounding area
Pocket 2
P2Rank #2
0.029
Surrounding area
Pocket 3
P2Rank #3
0.02
Surrounding area
Pocket 4
P2Rank #4
0.017
Surrounding area
Binding pockets · P2Rank
Druggability (P2Rank): high ≥ 0.5 · medium 0.2–0.49 · low < 0.2
Pocket 1
P2Rank #1
0.824
Surrounding area
Pocket 2
P2Rank #2
0.084
Surrounding area
Pocket 3
P2Rank #3
0.004
Surrounding area
Binding pockets · FPocket
Druggability (FPocket): high ≥ 0.7 · medium 0.4–0.69 · low < 0.4
Pocket 1
FPocket #10
0.599
Surrounding area
All structural evidence
Structural evidence
0 + 2Experimental PDB entries plus predicted AlphaFold DB or ColabFold models. Click Switch to display a different loaded structure in the viewer.
| Entry | Method | Resolution | Chain | Coverage | Links | Status |
|---|---|---|---|---|---|---|
|
AlphaFold DB
AF_A0A235PVE3
|
AlphaFold DB | — | — | full sequence | — | Viewing |
|
ColabFold
VK055_1238
|
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.
151 records
Chemistry signal
Structural and bioactivity evidence are both available for this target.
Direct evidence
0
same-protein records
Transferred evidence
101
records from similar proteins
Structural ligands
1
0 loaded crystals
Measured bioactivity
100
direct and transferred ChEMBL records
Proposed compounds
50
similarity-based ZINC candidates
Best available ligand signal
PGA
PDB via homolog
156.0 Da · LogP -0.82 · TPSA 104.1
Open detail
RCSB PDB
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.
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 ChEMBL | P27695 | 9.06 ~0.9 nM | 294.4 Da LogP 4.25 TPSA 47.3 | ✓ Ro5 | Alert |
Cc1coc2c1C(=O)C(=O)c1c-2ccc2c1CCCC2(C)C
|
| CHEMBL1323786 ChEMBL | P27695 | 8.96 ~1.1 nM | 252.7 Da LogP 0.83 TPSA 79.0 | ✓ Ro5 | ✓ Clean |
O=C1C2CC=C(Cl)CC2C(=O)N1c1nc[nH]n1
|
| CHEMBL1305422 ChEMBL | P27695 | 8.89 ~1.3 nM | 306.4 Da LogP 3.44 TPSA 72.8 | ✓ Ro5 | ✓ Clean |
C=C(C)C(=O)OCCCCCCOc1ccc(C(=O)O)cc1
|
| CHEMBL1566820 ChEMBL | P27695 | 8.89 ~1.3 nM | 385.4 Da LogP 2.35 TPSA 102.1 | ✓ Ro5 | ✓ Clean |
Cc1nnc(SCC(=O)NC(=O)NCc2ccco2)n1Cc1ccccc1
|
| CHEMBL1432717 ChEMBL | P27695 | 8.85 ~1.4 nM | 381.4 Da LogP 3.50 TPSA 92.8 | ✓ Ro5 | ✓ Clean |
O=[N+]([O-])c1ccc(/C(O)=C(/C([S-])=NCc2ccco2)[n…
|
| CHEMBL3210521 ChEMBL | P27695 | 8.85 ~1.4 nM | 365.4 Da LogP 2.78 TPSA 82.0 | ✓ Ro5 | ✓ Clean |
COc1ccc(/C=N/NC(=O)COc2cccc3cccnc23)cc1OC
|
| CHEMBL578390 ChEMBL | P27695 | 8.80 ~1.6 nM | 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 ChEMBL | P27695 | 8.74 ~1.8 nM | 291.4 Da LogP 4.41 TPSA 29.1 | ✓ Ro5 | ✓ Clean |
CCCCC#Cc1ccccc1CC(=O)Nc1ccccc1
|
| CHEMBL3197141 ChEMBL | P27695 | 8.70 ~2.0 nM | 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 ChEMBL | P27695 | 8.66 ~2.2 nM | 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 ChEMBL | P27695 | 8.66 ~2.2 nM | 300.4 Da LogP 3.10 TPSA 45.4 | ✓ Ro5 | ✓ Clean |
C/N=c1\scc(-c2ccccc2F)n1/N=C/c1ccc[nH]1
|
| CHEMBL1465659 ChEMBL | P27695 | 8.60 ~2.5 nM | 351.8 Da LogP 4.19 TPSA 74.1 | ✓ Ro5 | ✓ Clean |
Cc1c(-c2ccc(Cl)cc2)oc(=O)c2c(N)n(-c3ccccc3)nc12
|
| CHEMBL1611306 ChEMBL | P27695 | 8.60 ~2.5 nM | 334.4 Da LogP 4.76 TPSA 24.8 | ✓ Ro5 | ✓ Clean |
COc1ccccc1C1CN(c2ccccc2)N=C1c1cccs1
|
| CHEMBL1321148 ChEMBL | P27695 | 8.55 ~2.8 nM | 358.4 Da LogP 1.37 TPSA 114.9 | ✓ Ro5 | ✓ Clean |
O=C(CSc1nnnn1-c1ccccc1)NC(=O)NCc1ccco1
|
| CHEMBL1409844 ChEMBL | P27695 | 8.46 ~3.5 nM | 249.2 Da LogP 1.22 TPSA 106.5 | ✓ Ro5 | ✓ Clean |
Nc1cc([N+](=O)[O-])ccc1N1C(=O)CCCC1=O
|
| CHEMBL1451059 ChEMBL | P27695 | 8.46 ~3.5 nM | 280.4 Da LogP 2.78 TPSA 46.9 | ✓ Ro5 | Alert |
CCN(CC)Cc1cc(O)c(CN(CC)CC)cc1O
|
| CHEMBL1994685 ChEMBL | P27695 | 8.35 ~4.5 nM | 290.8 Da LogP 3.89 TPSA 53.8 | ✓ Ro5 | Alert |
COc1ccc(/C(C)=N/Nc2ccccc2Cl)c(O)c1
|
| CHEMBL1441170 ChEMBL | P27695 | 8.20 ~6.3 nM | 329.4 Da LogP -0.70 TPSA 107.8 | ✓ Ro5 | ✓ Clean |
CN1CCN2c3ccc(N)cc3CC3(C(=O)NC(=O)NC3=O)C2C1
|
| CHEMBL1500249 ChEMBL | P27695 | 8.20 ~6.3 nM | 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 ChEMBL | P27695 | 8.10 ~7.9 nM | 258.2 Da LogP 0.41 TPSA 92.8 | ✓ Ro5 | ✓ Clean |
COc1ccc(-n2nc3c(=O)[nH][nH]c3cc2=O)cc1
|
| CHEMBL1538023 ChEMBL | P27695 | 8.00 ~10.0 nM | 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 ChEMBL | P27695 | 8.00 ~10.0 nM | 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 ChEMBL | P27695 | 8.00 ~10.0 nM | 356.5 Da LogP 3.66 TPSA 52.6 | ✓ Ro5 | ✓ Clean |
CCN(CC)CCNc1ccc(c2c1C(=O)c3ccccc3S2)CO
|
| REF ChEMBL | P27695 | 7.85 ~14.1 nM | 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 ChEMBL | P27695 | 7.80 ~15.8 nM | 286.3 Da LogP 2.51 TPSA 62.6 | ✓ Ro5 | ✓ Clean |
O=C1N/C(=C/c2ccco2)C(=O)N1Cc1ccccc1F
|
| CHEMBL1404357 ChEMBL | P27695 | 7.55 ~28.2 nM | 260.3 Da LogP 1.84 TPSA 50.3 | ✓ Ro5 | ✓ Clean |
O=C1C2C3C=CC(CC3)C2C(=O)N1c1nccs1
|
| CHEMBL3196993 ChEMBL | P27695 | 7.45 ~35.5 nM | 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 ChEMBL | P27695 | 7.40 ~39.8 nM | 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 ChEMBL | P27695 | 7.35 ~44.7 nM | 224.3 Da LogP 3.87 TPSA 3.0 | ✓ Ro5 | ✓ Clean |
CC1=[N+](C)c2ccc3ccccc3c2C1(C)C
|
| CHEMBL1331939 ChEMBL | P27695 | 7.30 ~50.1 nM | 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 ChEMBL | P27695 | 7.30 ~50.1 nM | 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 ChEMBL | P27695 | 7.26 ~55.0 nM | 512.7 Da LogP 4.10 TPSA 66.6 | 1 viol. | ✓ Clean |
c1cc2ccc3cc2cc1CNCCOCCNCc1ccc2ccc(cc2c1)CNCCOCC…
|
| QU4 ChEMBL | P27695 | 7.26 ~55.0 nM | 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 ChEMBL | P27695 | 7.24 ~57.5 nM | 510.7 Da LogP 3.24 TPSA 72.2 | 2 viol. | ✓ Clean |
c1cc2ccc3cc2cc1CNCCNCCNCc1ccc2ccc(cc2c1)CNCCNCC…
|
| CHEMBL1307297 ChEMBL | P27695 | 7.20 ~63.1 nM | 266.3 Da LogP 1.81 TPSA 68.8 | ✓ Ro5 | ✓ Clean |
CCOC(=O)NC1(NC(C)C)Oc2ccccc2O1
|
| CHEMBL1322274 ChEMBL | P27695 | 7.20 ~63.1 nM | 429.5 Da LogP 4.28 TPSA 103.4 | ✓ Ro5 | ✓ Clean |
N#Cc1ccccc1CN1C(=O)S/C(=C/c2cccn2-c2ccc(C(=O)O)…
|
| DWT ChEMBL | P27695 | 7.14 ~72.4 nM | 503.5 Da LogP 5.75 TPSA 97.6 | 2 viol. | ✓ Clean |
Cc1ccc(cc1Nc2c3cn(nc3nc(n2)c4cccnc4)C)C(=O)Nc5c…
|
| CHEMBL279014 ChEMBL | P27695 | 7.05 ~89.1 nM | 340.5 Da LogP 4.48 TPSA 32.3 | ✓ Ro5 | ✓ Clean |
CCN(CC)CCNc1ccc(C)c2sc3ccccc3c(=O)c12
|
| CHEMBL311663 ChEMBL | P27695 | 7.05 ~89.1 nM | 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 ChEMBL | P27695 | 7.00 ~100.0 nM | 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 ChEMBL | P27695 | 6.96 ~109.6 nM | 213.2 Da LogP -0.24 TPSA 124.0 | ✓ Ro5 | Alert |
NC(Cc1cc(O)c(O)cc1O)C(=O)O
|
| CHEMBL4216250 ChEMBL | P27695 | 6.92 ~120.2 nM | 422.5 Da LogP 5.85 TPSA 60.7 | 1 viol. | ✓ Clean |
CCn1c2ccccc2c2cc(/C=N/Nc3cc(C)nc4cc5c(cc34)OCO5…
|
| CHEMBL1601846 ChEMBL | P27695 | 6.90 ~125.9 nM | 278.2 Da LogP 0.72 TPSA 141.3 | ✓ Ro5 | Alert |
O=c1oc2c(cc1O)oc(=O)c1cc(O)c(O)c(O)c12
|
| CHEMBL1419637 ChEMBL | P27695 | 6.85 ~141.3 nM | 287.4 Da LogP 2.97 TPSA 53.7 | ✓ Ro5 | Alert |
CCc1cc(=O)oc2cc(C)c(CN3CCCC3)c(O)c12
|
| FIC ChEMBL | P27695 | 6.85 ~141.3 nM | 179.1 Da LogP 2.01 TPSA 53.1 | ✓ Ro5 | ✓ Clean |
c1cc2c(cc1F)cc([nH]2)C(=O)O
|
| CHEMBL351042 ChEMBL | P27695 | 6.80 ~158.5 nM | 197.2 Da LogP 0.05 TPSA 103.8 | ✓ Ro5 | Alert |
NC(Cc1ccc(O)c(O)c1)C(=O)O
|
| CHEMBL1325390 ChEMBL | P27695 | 6.75 ~177.8 nM | 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 ChEMBL | P27695 | 6.75 ~177.8 nM | 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 ChEMBL | P27695 | 6.75 ~177.8 nM | 415.5 Da LogP 3.60 TPSA 82.7 | ✓ Ro5 | ✓ Clean |
C/C(=N\Nc1cc(C)nc2cc3c(cc12)OCO3)c1cn(C)n(-c2cc…
|
| CHEMBL563444 ChEMBL | P27695 | 6.72 ~190.5 nM | 349.3 Da LogP 3.45 TPSA 74.2 | ✓ Ro5 | ✓ Clean |
Cc1cc(N/N=C/c2ccc3c(c2)OCO3)c2cc3c(cc2n1)OCO3
|
| CHEMBL4217125 ChEMBL | P27695 | 6.70 ~199.5 nM | 627.6 Da LogP 7.93 TPSA 0.0 | 2 viol. | ✓ Clean |
Brc1cc(-c2cc(Br)c(Br)c(Br)c2)cc(Br)c1Br
|
| CHEMBL56393 ChEMBL | P27695 | 6.70 ~199.5 nM | 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 ChEMBL | P27695 | 6.66 ~218.8 nM | 335.4 Da LogP 3.73 TPSA 65.0 | ✓ Ro5 | ✓ Clean |
COc1cccc(/C=N/Nc2cc(C)nc3cc4c(cc23)OCO4)c1
|
| CHEMBL1160025 ChEMBL | P27695 | 6.60 ~251.2 nM | 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 ChEMBL | P27695 | 6.60 ~251.2 nM | 840.1 Da LogP -6.16 TPSA 306.5 | 2 viol. | Alert |
Nc1c(S(=O)(=O)[O-])cc(Nc2ccc(Nc3nc(Cl)nc(Nc4ccc…
|
| CHEMBL4205950 ChEMBL | P27695 | 6.60 ~251.2 nM | 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 ChEMBL | P27695 | 6.55 ~281.8 nM | 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 ChEMBL | P27695 | 6.50 ~316.2 nM | 337.4 Da LogP 3.39 TPSA 98.2 | ✓ Ro5 | ✓ Clean |
NC(=O)c1oc2ccccc2c1NC(=O)c1nc2ccccc2s1
|
| CHEMBL1394337 ChEMBL | P27695 | 6.50 ~316.2 nM | 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 ChEMBL | P27695 | 6.50 ~316.2 nM | 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 ChEMBL | P27695 | 6.50 ~316.2 nM | 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 ChEMBL | P27695 | 6.50 ~316.2 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
|
| CHEMBL1509377 ChEMBL | P27695 | 6.45 ~354.8 nM | 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 ChEMBL | P27695 | 6.40 ~398.1 nM | 465.0 Da LogP 3.68 TPSA 121.3 | ✓ Ro5 | ✓ Clean |
Cc1ccc(S(=O)(=O)Nc2cc(O)nc(SCC(=O)Nc3ccccc3Cl)n…
|
| CHEMBL1346456 ChEMBL | P27695 | 6.40 ~398.1 nM | 300.3 Da LogP 3.43 TPSA 68.2 | ✓ Ro5 | ✓ Clean |
COc1cc2c(ccc3cc(OC)c(OC)c(O)c32)cc1O
|
| CHEMBL1438439 ChEMBL | P27695 | 6.40 ~398.1 nM | 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 ChEMBL | P27695 | 6.40 ~398.1 nM | 319.3 Da LogP 1.77 TPSA 87.0 | ✓ Ro5 | ✓ Clean |
COc1ccc(C(=O)OCC(=O)NCc2ccco2)cc1OC
|
| CHEMBL3189657 ChEMBL | P27695 | 6.40 ~398.1 nM | 298.3 Da LogP 1.43 TPSA 110.4 | ✓ Ro5 | Alert |
O=C1c2ccccc2C(=O)N1/N=C/c1ccc(O)c(O)c1O
|
| CHEMBL1376492 ChEMBL | P27695 | 6.35 ~446.7 nM | 262.3 Da LogP 2.32 TPSA 74.0 | ✓ Ro5 | ✓ Clean |
Cc1nc(SCC(=O)O)c(C#N)c2c1CCCC2
|
| CHEMBL487203 ChEMBL | P27695 | 6.35 ~446.7 nM | 330.2 Da LogP 1.92 TPSA 119.3 | ✓ Ro5 | ✓ Clean |
COc1c(O)cc2c(=O)oc3c(OC)c(O)cc4c(=O)oc1c2c34
|
| TIY ChEMBL | P27695 | 6.35 ~446.7 nM | 220.2 Da LogP 1.02 TPSA 98.0 | ✓ Ro5 | Alert |
c1c2c(c(c(c1O)O)O)C(=O)C(=CC=C2)O
|
| CHEMBL234338 ChEMBL | P27695 | 6.30 ~501.2 nM | 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 ChEMBL | P27695 | 6.30 ~501.2 nM | 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 ChEMBL | P27695 | 6.30 ~501.2 nM | 378.3 Da LogP 4.44 TPSA 70.6 | ✓ Ro5 | ✓ Clean |
C/C(CC(=O)Nc1cccc(Cl)c1Cl)=N\NC(=O)c1ccccc1C
|
| CHEMBL33864 ChEMBL | P27695 | 6.30 ~501.2 nM | 206.3 Da LogP 2.79 TPSA 37.3 | ✓ Ro5 | ✓ Clean |
O=C(O)CCCCC1CCSS1
|
| PQR ChEMBL | P27695 | 6.30 ~501.2 nM | 168.2 Da LogP 1.22 TPSA 73.1 | ✓ Ro5 | Alert |
CN(c1ccc(c(c1)O)O)N=O
|
| CHEMBL1524942 ChEMBL | P27695 | 6.25 ~562.3 nM | 416.4 Da LogP 4.35 TPSA 99.8 | ✓ Ro5 | ✓ Clean |
Cc1ccc(CN2C(=O)N/C(=C\c3ccc(-c4ccc(C(=O)O)cc4C)…
|
| CHEMBL337702 ChEMBL | P27695 | 6.25 ~562.3 nM | 169.2 Da LogP 0.30 TPSA 86.7 | ✓ Ro5 | Alert |
NCCc1cc(O)c(O)cc1O
|
| CHEMBL718 ChEMBL | P27695 | 6.25 ~562.3 nM | 211.2 Da LogP 0.44 TPSA 103.8 | ✓ Ro5 | Alert |
CC(N)(Cc1ccc(O)c(O)c1)C(=O)O
|
| 3WL ChEMBL | P27695 | 6.20 ~631.0 nM | 270.2 Da LogP 2.58 TPSA 90.9 | ✓ Ro5 | Alert |
c1ccc(cc1)C2=CC(=O)c3c(cc(c(c3O)O)O)O2
|
| ROA ChEMBL | P27695 | 6.20 ~631.0 nM | 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 ChEMBL | P27695 | 6.19 ~645.7 nM | 340.3 Da LogP 3.22 TPSA 112.0 | ✓ Ro5 | ✓ Clean |
Cc1cc(N/N=C/c2ccc([N+](=O)[O-])o2)c2cc3c(cc2n1)…
|
| CHEMBL5969187 ChEMBL | P27695 | 6.17 ~676.1 nM | 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 ChEMBL | P27695 | 6.15 ~707.9 nM | 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 ChEMBL | P27695 | 6.15 ~707.9 nM | 376.5 Da LogP 3.02 TPSA 97.1 | ✓ Ro5 | ✓ Clean |
Cc1sc2ncnc(SCC(=O)NC(=O)NCc3ccco3)c2c1C
|
| CHEMBL1560136 ChEMBL | P27695 | 6.15 ~707.9 nM | 267.3 Da LogP 3.11 TPSA 49.1 | ✓ Ro5 | ✓ Clean |
COc1ccc2nc(N3CCCCC3)c(C#N)cc2c1
|
| CHEMBL1224512 ChEMBL | P27695 | 6.10 ~794.3 nM | 246.2 Da LogP 1.93 TPSA 90.9 | ✓ Ro5 | Alert |
O=c1cc(O)cc(/C=C/c2ccc(O)c(O)c2)o1
|
| CHEMBL1495997 ChEMBL | P27695 | 6.10 ~794.3 nM | 229.3 Da LogP 3.05 TPSA 29.1 | ✓ Ro5 | ✓ Clean |
CC1(C)CC(=O)C=C(NCc2ccccc2)C1
|
| CHEMBL4211672 ChEMBL | P27695 | 6.10 ~794.3 nM | 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 ChEMBL | P27695 | 6.10 ~794.3 nM | 169.2 Da LogP 0.09 TPSA 86.7 | ✓ Ro5 | Alert |
c1cc(c(cc1[C@H](CN)O)O)O
|
| CHEMBL1353644 ChEMBL | P27695 | 6.05 ~891.3 nM | 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 ChEMBL | P27695 | 6.05 ~891.3 nM | 247.7 Da LogP 3.15 TPSA 29.1 | ✓ Ro5 | ✓ Clean |
CC(C)(C)NC(=O)c1cc(F)c(F)cc1Cl
|
| CHEMBL1414095 ChEMBL | P27695 | 6.05 ~891.3 nM | 225.2 Da LogP -1.40 TPSA 92.5 | ✓ Ro5 | ✓ Clean |
NC(=O)C1CCN(C2CC(=O)NC2=O)CC1
|
| CHEMBL1416177 ChEMBL | P27695 | 6.05 ~891.3 nM | 432.5 Da LogP 3.36 TPSA 74.7 | ✓ Ro5 | Alert |
CCc1cc2c(=O)c(-c3nc4ccccc4n3C)coc2c(CN2CCN(C)CC…
|
| CHEMBL255881 ChEMBL | P27695 | 6.05 ~891.3 nM | 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 ChEMBL | P27695 | 6.05 ~891.3 nM | 429.3 Da LogP 7.98 TPSA 24.9 | 1 viol. | ✓ Clean |
Cc1sc(Nc2cc(Cl)cc(Cl)c2)nc1-c1ccc(-c2ccccc2F)cc1
|
| FSE ChEMBL | P27695 | 6.05 ~891.3 nM | 286.2 Da LogP 2.28 TPSA 111.1 | ✓ Ro5 | Alert |
c1cc(c(cc1C2=C(C(=O)c3ccc(cc3O2)O)O)O)O
|
| CHEMBL1357760 ChEMBL | P27695 | 6.00 ~1.0 µM | 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 ChEMBL | P27695 | 6.00 ~1.0 µM | 458.6 Da LogP 4.59 TPSA 101.1 | ✓ Ro5 | Alert |
CCn1c(CSc2nc3ccccc3s2)nnc1SCC(=O)c1ccc(O)c(O)c1
|
| CHEMBL1706858 ChEMBL | P27695 | 6.00 ~1.0 µM | 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 ZINC | 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 ZINC | 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 ZINC | 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 ZINC | 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 ZINC | 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 ZINC | 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 ZINC | 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 ZINC | 1.000 | 224.3 Da LogP 3.87 TPSA 3.0 | ✓ Ro5 | ✓ Clean |
CC1=[N+](C)c2ccc3ccccc3c2C1(C)C
|
| ZINC1650576 ZINC | 1.000 | 294.4 Da LogP 4.25 TPSA 47.3 | ✓ Ro5 | Alert |
Cc1coc2c1C(=O)C(=O)c1c-2ccc2c1CCCC2(C)C
|
| ZINC17780060 ZINC | 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 ZINC | 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 ZINC | 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 ZINC | 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 ZINC | 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 ZINC | 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 ZINC | 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 ZINC | 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 ZINC | 1.000 | 306.4 Da LogP 3.44 TPSA 72.8 | ✓ Ro5 | ✓ Clean |
C=C(C)C(=O)OCCCCCCOc1ccc(C(=O)O)cc1
|
| ZINC3411399 ZINC | 1.000 | 385.4 Da LogP 2.35 TPSA 102.1 | ✓ Ro5 | ✓ Clean |
Cc1nnc(SCC(=O)NC(=O)NCc2ccco2)n1Cc1ccccc1
|
| ZINC34878673 ZINC | 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 ZINC | 1.000 | 376.5 Da LogP 3.02 TPSA 97.1 | ✓ Ro5 | ✓ Clean |
Cc1sc2ncnc(SCC(=O)NC(=O)NCc3ccco3)c2c1C
|
| ZINC3830916 ZINC | 1.000 | 356.5 Da LogP 3.66 TPSA 52.6 | ✓ Ro5 | ✓ Clean |
CCN(CC)CCNc1ccc(CO)c2sc3ccccc3c(=O)c12
|
| ZINC3871633 ZINC | 1.000 | 270.2 Da LogP 2.58 TPSA 90.9 | ✓ Ro5 | Alert |
O=c1cc(-c2ccccc2)oc2cc(O)c(O)c(O)c12
|
| ZINC3979006 ZINC | 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 ZINC | 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 ZINC | 1.000 | 216.3 Da LogP 2.58 TPSA 27.1 | ✓ Ro5 | ✓ Clean |
Cc1ccc(C)c(OCCn2ccnc2)c1
|
| ZINC4403103 ZINC | 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 ZINC | 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 ZINC | 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 ZINC | 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 ZINC | 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 ZINC | 1.000 | 267.2 Da LogP 3.33 TPSA 91.2 | ✓ Ro5 | ✓ Clean |
Nc1ncnc2oc(-c3ccco3)c(-c3ccco3)c12
|
| ZINC9212412 ZINC | 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 ZINC | 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 ZINC | 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 ZINC | 0.971 | 278.3 Da LogP 2.66 TPSA 72.8 | ✓ Ro5 | ✓ Clean |
C=C(C)C(=O)OCCCCOc1ccc(C(=O)O)cc1
|
| ZINC5413237 ZINC | 0.960 | 213.3 Da LogP 2.35 TPSA 29.1 | ✓ Ro5 | Alert |
O=C1NC(=S)SC1=C1CCCCC1
|
| ZINC9331545 ZINC | 0.960 | 227.4 Da LogP 2.74 TPSA 29.1 | ✓ Ro5 | Alert |
O=C1NC(=S)SC1=C1CCCCCC1
|
| ZINC2381145 ZINC | 0.914 | 264.3 Da LogP 2.27 TPSA 72.8 | ✓ Ro5 | ✓ Clean |
C=C(C)C(=O)OCCCOc1ccc(C(=O)O)cc1
|
| ZINC5010737 ZINC | 0.865 | 400.5 Da LogP 3.41 TPSA 72.8 | ✓ Ro5 | ✓ Clean |
CCN(CCNc1ccc(CO)c2sc3ccccc3c(=O)c12)CC(C)(C)O
|
| ZINC16663542 ZINC | 0.865 | 230.3 Da LogP 2.97 TPSA 27.1 | ✓ Ro5 | ✓ Clean |
Cc1ccc(C)c(OCCCn2ccnc2)c1
|
| ZINC87437 ZINC | 0.857 | 333.4 Da LogP 3.31 TPSA 68.0 | ✓ Ro5 | ✓ Clean |
Cc1sc2ncnc(SCC(=O)NCc3ccco3)c2c1C
|
| ZINC34887527 ZINC | 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 ZINC | 0.852 | 342.4 Da LogP 2.64 TPSA 73.0 | ✓ Ro5 | ✓ Clean |
Cc1nnc(SCC(=O)NCc2ccco2)n1Cc1ccccc1
|
| ZINC2494543 ZINC | 0.842 | 244.3 Da LogP 3.36 TPSA 27.1 | ✓ Ro5 | ✓ Clean |
Cc1ccc(C)c(OCCCCn2ccnc2)c1
|
| ZINC32273167 ZINC | 0.837 | 294.4 Da LogP 3.98 TPSA 47.3 | ✓ Ro5 | Alert |
Cc1coc2c1C(=O)c1ccc3c(c1C2=O)CCCC3(C)C
|
| ZINC2385447 ZINC | 0.833 | 250.2 Da LogP 1.88 TPSA 72.8 | ✓ Ro5 | ✓ Clean |
C=C(C)C(=O)OCCOc1ccc(C(=O)O)cc1
|
| ZINC100237654 ZINC | 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 ZINC | 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 ZINC | 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.
Cross-references
External database identifiers for this protein, its structures, ligands, and metabolic reactions.
Sequence
Chemistry
ChEMBL
CHEMBL187266
ChEMBL
CHEMBL1323786
ChEMBL
CHEMBL1305422
ChEMBL
CHEMBL1566820
ChEMBL
CHEMBL1432717
ChEMBL
CHEMBL3210521
ChEMBL
CHEMBL578390
ChEMBL
CHEMBL1410367
ChEMBL
CHEMBL3197141
ChEMBL
CHEMBL1391063
ChEMBL
CHEMBL1971760
ChEMBL
CHEMBL1465659
ChEMBL
CHEMBL1611306
ChEMBL
CHEMBL1321148
ChEMBL
CHEMBL1409844
ChEMBL
CHEMBL1451059
ChEMBL
CHEMBL1994685
ChEMBL
CHEMBL1441170
ChEMBL
CHEMBL1500249
ChEMBL
CHEMBL3145010
ChEMBL
CHEMBL1538023
ChEMBL
CHEMBL1610567
ChEMBL
QHM
ChEMBL
REF
ChEMBL
CHEMBL1576814
ChEMBL
CHEMBL1404357
ChEMBL
CHEMBL3196993
ChEMBL
CHEMBL1257131
ChEMBL
CHEMBL1358777
ChEMBL
CHEMBL1331939
ChEMBL
CHEMBL1425538
ChEMBL
CHEMBL4210534
ChEMBL
QU4
ChEMBL
CHEMBL4205402
ChEMBL
CHEMBL1307297
ChEMBL
CHEMBL1322274
ChEMBL
DWT
ChEMBL
CHEMBL279014
ChEMBL
CHEMBL311663
ChEMBL
CHEMBL3191714
ChEMBL
CHEMBL109037
ChEMBL
CHEMBL4216250
ChEMBL
CHEMBL1601846
ChEMBL
CHEMBL1419637
ChEMBL
FIC
ChEMBL
CHEMBL351042
ChEMBL
CHEMBL1325390
ChEMBL
CHEMBL1525544
ChEMBL
CHEMBL4205877
ChEMBL
CHEMBL563444
ChEMBL
CHEMBL4217125
ChEMBL
CHEMBL56393
ChEMBL
CHEMBL404600
ChEMBL
CHEMBL1160025
ChEMBL
CHEMBL1365553
ChEMBL
CHEMBL4205950
ChEMBL
CHEMBL1553873
ChEMBL
CHEMBL1323312
ChEMBL
CHEMBL1394337
ChEMBL
CHEMBL1554829
ChEMBL
CHEMBL59451
ChEMBL
MYC
ChEMBL
CHEMBL1509377
ChEMBL
CHEMBL1305518
ChEMBL
CHEMBL1346456
ChEMBL
CHEMBL1438439
ChEMBL
CHEMBL1560245
ChEMBL
CHEMBL3189657
ChEMBL
CHEMBL1376492
ChEMBL
CHEMBL487203
ChEMBL
TIY
ChEMBL
CHEMBL234338
ChEMBL
CHEMBL253570
ChEMBL
CHEMBL3191528
ChEMBL
CHEMBL33864
ChEMBL
PQR
ChEMBL
CHEMBL1524942
ChEMBL
CHEMBL337702
ChEMBL
CHEMBL718
ChEMBL
3WL
ChEMBL
ROA
ChEMBL
CHEMBL5917464
ChEMBL
CHEMBL5969187
ChEMBL
CHEMBL1314924
ChEMBL
CHEMBL1386676
ChEMBL
CHEMBL1560136
ChEMBL
CHEMBL1224512
ChEMBL
CHEMBL1495997
ChEMBL
CHEMBL4211672
ChEMBL
LNR
ChEMBL
CHEMBL1353644
ChEMBL
CHEMBL1385364
ChEMBL
CHEMBL1414095
ChEMBL
CHEMBL1416177
ChEMBL
CHEMBL255881
ChEMBL
CHEMBL4203747
ChEMBL
FSE
ChEMBL
CHEMBL1357760
ChEMBL
CHEMBL1526624
ChEMBL
CHEMBL1706858