Length
387
Pocket druggability
0.712
Ligand records
154
EC / GO
1 / 6
Target summary
Target candidate with partial support; inspect missing evidence before prioritizing.
4 signalsStrengths
Risks / watch
How to read 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 TPW 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.
Overview
Basic information about this protein and its source genome.
- Accession
- PA0552
- Gene
- PA0552 pgk
- Status
- annotated
- Amino acids
- 387
- 3D evidence
- AlphaFold DB model
EC
GO
GO:0005829 The part of the cytoplasm that does not contain organelles but which does contain other particulate matter, such as protein complexes.
GO:0043531 Binding to ADP, adenosine 5'-diphosphate.
GO:0005524 Binding to ATP, adenosine 5'-triphosphate, a universally important coenzyme and enzyme regulator.
GO:0004618 Catalysis of the reaction: 3-phospho-D-glycerate + ATP = 3-phospho-D-glyceroyl phosphate + ADP + H+.
GO:0006094 The formation of glucose from noncarbohydrate precursors, such as pyruvate, amino acids and glycerol.
GO:0006096 The chemical reactions and pathways resulting in the breakdown of a carbohydrate into pyruvate, with the concomitant production of a small amount of ATP and the reduction of NAD(P) to NAD(P)H. Glycolysis begins with the metabolism of a carbohydrate to generate products that can enter the pathway and ends with the production of pyruvate. Pyruvate may be converted to acetyl-coenzyme A, ethanol, lactate, or other small molecules.
Target profile
Computed evidence for target prioritization.
- Human off-target
- Hit
- Human identity (%)
- 39.709
- Human E-value
- 3.2100000000000002e-86
- Gut microbiome off-target
- Hit
- Essential (DEG)
- Y
- Localization
- Cytoplasmic
Selected pocket evidence
The selected pocket score is the FPocket value used for ranking after applying the curated structure priority. It estimates small-molecule pocket quality; it is not experimental binding evidence. The 3D viewer may show a different loaded structure, so visible pockets can differ.
FPocket
0.712
Sequence
Primary amino-acid sequence viewer.
MTVLKMTDLDLKGKRVLIREDLNVPVKDGQVQSDARIKAALPTLKLALEKGAAVMVCSHLGRPTEGEFSAENSLKPVAEYLSKALGREVPLLADYLDGVEVKAGDLVLFENVRFNKGEKKNADELAQKYAALCDVFVMDAFGTAHRAEGSTHGVARFAKVAAAGPLLAAELDALGKALGNPARPMAAIVAGSKVSTKLDVLNSLAGICDQLIVGGGIANTFLAAAGHKVGKSLYEADLVETAKAIAAKVKVPLPVDVVVAKEFAESAVATVKAIAEVADDDMILDIGPQTAAQFAELLKTSKTILWNGPVGVFEFDQFGEGTRTLANAIADSAAFSIAGGGDTLAAIDKYGIAERISYISTGGGAFLEFVEGKVLPAVEILEQRAKG
Functional Annotations
Enzyme classification and Gene Ontology terms linked to this protein.
1 EC
6 GO
Enzyme Commission (EC)
1Gene Ontology (GO)
6- GO:0005829 The part of the cytoplasm that does not contain organelles but which does contain other particulate matter, such as protein complexes.
- GO:0043531 Binding to ADP, adenosine 5'-diphosphate.
- GO:0005524 Binding to ATP, adenosine 5'-triphosphate, a universally important coenzyme and enzyme regulator.
- GO:0004618 Catalysis of the reaction: 3-phospho-D-glycerate + ATP = 3-phospho-D-glyceroyl phosphate + ADP + H+.
- GO:0006094 The formation of glucose from noncarbohydrate precursors, such as pyruvate, amino acids and glycerol.
- GO:0006096 The chemical reactions and pathways resulting in the breakdown of a carbohydrate into pyruvate, with the concomitant production of a small amount of ATP and the reduction of NAD(P) to NAD(P)H. Glycolysis begins with the metabolism of a carbohydrate to generate products that can enter the pathway and ends with the production of pyruvate. Pyruvate may be converted to acetyl-coenzyme A, ethanol, lactate, or other small molecules.
Sequence Features
Domain/signature hits from InterPro and related databases.
36 records
Show feature table
| Start | End | DB | Term | Name |
|---|---|---|---|---|
| 6 | 373 | Pfam | PF00162 | Phosphoglycerate kinase |
| 6 | 373 | InterPro | IPR001576 | Phosphoglycerate kinase |
| 4 | 384 | PANTHER | PTHR11406 | PHOSPHOGLYCERATE KINASE |
| 4 | 384 | InterPro | IPR001576 | Phosphoglycerate kinase |
| 165 | 373 | Gene3D | G3DSA:3.40.50.1260 | - |
| 165 | 373 | InterPro | IPR015824 | Phosphoglycerate kinase, N-terminal |
| 15 | 25 | ProSitePatterns | PS00111 | Phosphoglycerate kinase signature. |
| 15 | 25 | InterPro | IPR015911 | Phosphoglycerate kinase, conserved site |
| 31 | 53 | PRINTS | PR00477 | Phosphoglycerate kinase family signature |
| 31 | 53 | InterPro | IPR001576 | Phosphoglycerate kinase |
| 132 | 154 | PRINTS | PR00477 | Phosphoglycerate kinase family signature |
| 132 | 154 | InterPro | IPR001576 | Phosphoglycerate kinase |
| 336 | 347 | PRINTS | PR00477 | Phosphoglycerate kinase family signature |
| 336 | 347 | InterPro | IPR001576 | Phosphoglycerate kinase |
| 186 | 205 | PRINTS | PR00477 | Phosphoglycerate kinase family signature |
| 186 | 205 | InterPro | IPR001576 | Phosphoglycerate kinase |
| 104 | 119 | PRINTS | PR00477 | Phosphoglycerate kinase family signature |
| 104 | 119 | InterPro | IPR001576 | Phosphoglycerate kinase |
| 10 | 26 | PRINTS | PR00477 | Phosphoglycerate kinase family signature |
| 10 | 26 | InterPro | IPR001576 | Phosphoglycerate kinase |
| 359 | 376 | PRINTS | PR00477 | Phosphoglycerate kinase family signature |
| 359 | 376 | InterPro | IPR001576 | Phosphoglycerate kinase |
| 163 | 185 | PRINTS | PR00477 | Phosphoglycerate kinase family signature |
| 163 | 185 | InterPro | IPR001576 | Phosphoglycerate kinase |
| 303 | 328 | PRINTS | PR00477 | Phosphoglycerate kinase family signature |
| 303 | 328 | InterPro | IPR001576 | Phosphoglycerate kinase |
| 8 | 383 | Hamap | MF_00145 | Phosphoglycerate kinase [pgk]. |
| 8 | 383 | InterPro | IPR001576 | Phosphoglycerate kinase |
| 7 | 168 | FunFam | G3DSA:3.40.50.1260:FF:000002 | Phosphoglycerate kinase |
| 8 | 381 | Gene3D | G3DSA:3.40.50.1260 | - |
| 8 | 381 | InterPro | IPR015824 | Phosphoglycerate kinase, N-terminal |
| 169 | 373 | FunFam | G3DSA:3.40.50.1260:FF:000001 | Phosphoglycerate kinase |
| 4 | 383 | SUPERFAMILY | SSF53748 | Phosphoglycerate kinase |
| 4 | 383 | InterPro | IPR036043 | Phosphoglycerate kinase superfamily |
| 1 | 387 | PIRSF | PIRSF000724 | Pgk |
| 1 | 387 | InterPro | IPR001576 | Phosphoglycerate kinase |
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.
Loading 3D structure...
Legend
High
Medium
Low
Structural evidence
0 + 1Experimental 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
PA0552
|
AlphaFold DB | — | — | full sequence | — | Viewing |
Pocket details Inspect a specific pocket, or open the full viewer
Selected pocket
-
- Method
- -
- Score
- -
- Visible layer
- -
- Residues
- -
- Pocket properties
- -
Inspect mode shows the specific pocket/cavity and hides other active pocket layers. Use Surface when you need the wider residue environment.
Binding pockets · FPocket
Druggability: high ≥ 0.7 · medium 0.4–0.69 · low < 0.4
Site 1
FPocket #1
0.712
Site 2
FPocket #2
0.513
Site 3
FPocket #4
0.257
Ligand evidence
Ligands grouped by evidence source. PDB ligands keep the source crystal visible, and loaded crystals can be opened directly in the structure viewer.
154 records
Chemistry signal
Structural and bioactivity evidence are both available for this target.
Direct evidence
0
154 via homologs
Structural ligands
4
0 loaded crystals
Bioactive compounds
100
50 ZINC proposed compounds
Drug-like & clean
86
59 PAINS alerts
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 |
|---|---|---|---|---|---|---|
| 3PG RCSB PDB | P07378 | 186.1 Da LogP -1.46 TPSA 124.3 | ✓ Ro5 | ✓ Clean |
C([C@H](C(=O)O)O)OP(=O)(O)O
|
|
| ANP RCSB PDB | P36204 | 506.2 Da LogP -2.06 TPSA 281.9 | 3 viol. | ✓ Clean |
c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)…
|
|
| BIS RCSB PDB | P07378 | 633.3 Da LogP 0.88 TPSA 269.9 | 3 viol. | ✓ Clean |
c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)…
|
|
| BTB RCSB PDB | Q81X75 | 209.2 Da LogP -3.01 TPSA 104.4 | ✓ Ro5 | ✓ Clean |
C(CO)N(CCO)C(CO)(CO)CO
|
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 |
|---|---|---|---|---|---|---|
| CHEMBL109037 ChEMBL | P07378 | — | 213.2 Da LogP -0.24 TPSA 124.0 | ✓ Ro5 | Alert |
NC(Cc1cc(O)c(O)cc1O)C(=O)O
|
| CHEMBL1160025 ChEMBL | P07378 | — | 774.2 Da LogP 3.85 TPSA 298.0 | 3 viol. | Alert |
Nc1c(S(=O)(=O)O)cc(Nc2ccc(Nc3nc(Cl)nc(Nc4ccc(S(…
|
| CHEMBL1201043 ChEMBL | P07378 | — | 445.5 Da LogP -3.86 TPSA 128.7 | ✓ Ro5 | ✓ Clean |
CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)CSc3…
|
| CHEMBL1224512 ChEMBL | P07378 | — | 246.2 Da LogP 1.93 TPSA 90.9 | ✓ Ro5 | Alert |
O=c1cc(O)cc(/C=C/c2ccc(O)c(O)c2)o1
|
| CHEMBL1257003 ChEMBL | P07378 | — | 437.2 Da LogP 3.21 TPSA 110.8 | ✓ Ro5 | Alert |
COc1cc(/C=C(\C#N)C(=O)c2ccc(O)c(O)c2)cc(I)c1O
|
| CHEMBL1305050 ChEMBL | P07378 | — | 487.5 Da LogP 5.41 TPSA 101.4 | 1 viol. | ✓ Clean |
O=C(CSc1nc(-c2ccc(F)cc2)nc2c1Cc1ccccc1O2)Nc1ccc…
|
| CHEMBL1306943 ChEMBL | P07378 | — | 407.3 Da LogP 3.16 TPSA 161.0 | ✓ Ro5 | ✓ Clean |
O=C(O)c1cccc(N2C(=O)c3cc([N+](=O)[O-])cc4cc([N+…
|
| CHEMBL1310120 ChEMBL | P07378 | — | 255.1 Da LogP 2.89 TPSA 39.4 | ✓ Ro5 | Alert |
CC1=C/C(=C\c2ccc(Br)o2)C(=O)O1
|
| CHEMBL1310353 ChEMBL | P07378 | — | 265.2 Da LogP 0.28 TPSA 122.8 | ✓ Ro5 | Alert |
CN1C(=O)NC(=O)/C(=C/c2ccc([N+](=O)[O-])o2)C1=O
|
| CHEMBL1314571 ChEMBL | P07378 | — | 415.5 Da LogP 3.77 TPSA 72.5 | ✓ Ro5 | ✓ Clean |
Cc1ccc(S(=O)(=O)C(CNC(=O)COc2ccccc2)c2cccs2)cc1
|
| CHEMBL1317569 ChEMBL | P07378 | — | 344.4 Da LogP 1.64 TPSA 88.9 | ✓ Ro5 | ✓ Clean |
CC(=O)c1cccc(OCC(=O)N(C)CC(=O)NCc2ccco2)c1
|
| CHEMBL1320902 ChEMBL | P07378 | — | 183.2 Da LogP 0.48 TPSA 86.7 | ✓ Ro5 | Alert |
CC(N)[C@H](O)c1ccc(O)c(O)c1
|
| CHEMBL1321572 ChEMBL | P07378 | — | 415.5 Da LogP 2.37 TPSA 131.1 | ✓ Ro5 | Alert |
CS(=O)(=O)c1ccc2c(c1)SC1=NC(=O)/C(=C/c3ccc(O)c(…
|
| CHEMBL1326606 ChEMBL | P07378 | — | 271.3 Da LogP 2.86 TPSA 81.5 | ✓ Ro5 | ✓ Clean |
Oc1ccccc1C=Nc1ccc(F)c2c(O)[nH]nc12
|
| CHEMBL1328733 ChEMBL | P07378 | — | 298.3 Da LogP 2.11 TPSA 62.6 | ✓ Ro5 | Alert |
O=C1NC(=S)N(c2ccccc2)C(=O)/C1=C/c1ccco1
|
| CHEMBL1329141 ChEMBL | P07378 | — | 358.4 Da LogP 2.13 TPSA 81.0 | ✓ Ro5 | Alert |
COc1ccc(OC)c(N2C(=O)/C(=C/c3ccco3)C(=O)NC2=S)c1
|
| CHEMBL1330464 ChEMBL | P07378 | — | 432.5 Da LogP 2.46 TPSA 114.1 | ✓ Ro5 | ✓ Clean |
C=C(C)C(=O)Nc1cccc(C2=NOC3(C2)C[C@H](C(N)=O)N(C…
|
| CHEMBL1332402 ChEMBL | P07378 | — | 490.5 Da LogP 5.25 TPSA 116.9 | 1 viol. | Alert |
Cc1ccc(NC(=O)CN2C(=O)S/C(=C/c3ccc(-c4cc(C(=O)O)…
|
| CHEMBL1337591 ChEMBL | P07378 | — | 317.4 Da LogP 0.85 TPSA 61.9 | ✓ Ro5 | ✓ Clean |
CC(=O)NC1C(=O)N(CCN2CCOCC2)c2ccc(C)cc21
|
| CHEMBL1340834 ChEMBL | P07378 | — | 488.0 Da LogP 6.33 TPSA 70.8 | 1 viol. | Alert |
O=C(O)c1cccc(N2C(=O)/C(=C/c3ccc(SCc4ccc(Cl)cc4)…
|
| CHEMBL1341816 ChEMBL | P07378 | — | 271.3 Da LogP 1.57 TPSA 86.8 | ✓ Ro5 | ✓ Clean |
COc1ccc(C(=O)O/N=C(\N)c2ccccn2)cc1
|
| CHEMBL1346456 ChEMBL | P07378 | — | 300.3 Da LogP 3.43 TPSA 68.2 | ✓ Ro5 | ✓ Clean |
COc1cc2c(ccc3cc(OC)c(OC)c(O)c32)cc1O
|
| CHEMBL1349800 ChEMBL | P07378 | — | 152.1 Da LogP -0.22 TPSA 102.1 | ✓ Ro5 | ✓ Clean |
N#CNc1nc(O)cc(O)n1
|
| CHEMBL1352624 ChEMBL | P07378 | — | 376.4 Da LogP 3.88 TPSA 108.6 | ✓ Ro5 | ✓ Clean |
O=C(/C=C/c1ccco1)Nc1cccc(C(=O)Nc2ccccc2C(=O)O)c1
|
| CHEMBL1353369 ChEMBL | P07378 | — | 522.5 Da LogP 2.28 TPSA 200.4 | 1 viol. | ✓ Clean |
C=C(C)C(=O)Nc1cccc(C2=NOC3(C2)C[C@@H](C(N)=O)N(…
|
| CHEMBL1354279 ChEMBL | P07378 | — | 552.3 Da LogP 3.92 TPSA 146.0 | 1 viol. | Alert |
Cc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)c(C)…
|
| CHEMBL1361920 ChEMBL | P07378 | — | 477.9 Da LogP 4.11 TPSA 108.7 | ✓ Ro5 | Alert |
Cc1cc(/C=C2\C(=O)NC(=O)N(Cc3ccccc3)C2=O)c(C)n1-…
|
| CHEMBL1362047 ChEMBL | P07378 | — | 183.1 Da LogP 1.29 TPSA 93.6 | ✓ Ro5 | ✓ Clean |
O=C(O)/C=C/c1ccc([N+](=O)[O-])o1
|
| CHEMBL1363824 ChEMBL | P07378 | — | 284.1 Da LogP 3.53 TPSA 49.3 | ✓ Ro5 | Alert |
O=C(O)C1Nc2c(Cl)cc(Cl)cc2C2C=CCC12
|
| CHEMBL1367248 ChEMBL | P07378 | — | 485.5 Da LogP 3.80 TPSA 125.0 | ✓ Ro5 | ✓ Clean |
Cc1ccc(NC(=O)CN2C(=O)N/C(=C/c3ccccc3OCc3cccc(C(…
|
| CHEMBL1371869 ChEMBL | P07378 | — | 468.3 Da LogP 3.57 TPSA 97.7 | ✓ Ro5 | ✓ Clean |
O=C(O)c1ccccc1-c1ccc(/C=c2\sc3nc4cc(Br)cnc4n3c2…
|
| CHEMBL1406195 ChEMBL | Q4GZG4 | — | 404.5 Da LogP 4.67 TPSA 75.4 | ✓ Ro5 | Alert |
O=C(CSc1nc2ccccc2n1CCc1ccccc1)c1ccc(O)c(O)c1
|
| CHEMBL1406708 ChEMBL | Q4GZG4 | — | 402.4 Da LogP 3.22 TPSA 94.5 | ✓ Ro5 | ✓ Clean |
COc1cc(CC2COC(c3ccc(O)c(OC)c3)C2COC(C)=O)ccc1O
|
| CHEMBL1407368 ChEMBL | Q4GZG4 | — | 490.9 Da LogP 3.80 TPSA 122.2 | ✓ Ro5 | ✓ Clean |
COc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(C)cc3)C2=O)cc…
|
| CHEMBL1459778 ChEMBL | P07378 | — | 522.6 Da LogP 3.98 TPSA 114.1 | 1 viol. | ✓ Clean |
C=C(C)C(=O)Nc1cccc(C2=NOC3(C2)C[C@H](C(N)=O)N(C…
|
| CHEMBL1482590 ChEMBL | P07378 | — | 384.4 Da LogP 1.56 TPSA 114.1 | ✓ Ro5 | ✓ Clean |
C=C(C)C(=O)Nc1cccc(C2=NOC3(C2)C[C@H](C(N)=O)N(C…
|
| CHEMBL1491562 ChEMBL | P07378 | — | 314.4 Da LogP 2.71 TPSA 69.6 | ✓ Ro5 | Alert |
CCN(CC)C(=O)c1ccc2c(c1)C1C=CCC1C(C(=O)O)N2
|
| CHEMBL1495778 ChEMBL | P07378 | — | 303.1 Da LogP 3.50 TPSA 47.3 | ✓ Ro5 | Alert |
O=C1C(=Cc2ccc(Br)o2)C(=O)c2ccccc21
|
| CHEMBL1522218 ChEMBL | P07378 | — | 286.2 Da LogP 2.36 TPSA 86.0 | ✓ Ro5 | Alert |
O=C(O)COc1ccc2c(c1)O/C(=C\c1ccco1)C2=O
|
| CHEMBL1523510 ChEMBL | P07378 | — | 491.3 Da LogP 3.01 TPSA 105.2 | ✓ Ro5 | Alert |
COC(=O)CCC(=O)OC1(C)C(=O)C2=COC(c3ccc(OC)cc3)=C…
|
| CHEMBL1528737 ChEMBL | P07378 | — | 287.3 Da LogP 2.30 TPSA 96.6 | ✓ Ro5 | Alert |
Cc1cc(C=O)c(C)n1-c1cc(C(=O)O)cc(C(=O)O)c1
|
| CHEMBL1536256 ChEMBL | P07378 | — | 465.6 Da LogP 4.22 TPSA 84.7 | ✓ Ro5 | Alert |
COc1ccc(-c2nn(-c3ccccc3)cc2/C=C2/SC(=S)N(CCC(=O…
|
| CHEMBL1538505 ChEMBL | P07378 | — | 365.4 Da LogP 3.03 TPSA 77.1 | ✓ Ro5 | ✓ Clean |
O=C(Cn1cnc2sc(-c3ccccc3)cc2c1=O)NCc1ccco1
|
| CHEMBL1542453 ChEMBL | P07378 | — | 466.9 Da LogP 3.12 TPSA 114.1 | ✓ Ro5 | ✓ Clean |
C=C(C)C(=O)Nc1cccc(C2=NOC3(C2)C[C@@H](C(N)=O)N(…
|
| CHEMBL1542762 ChEMBL | P07378 | — | 395.4 Da LogP 3.00 TPSA 78.2 | ✓ Ro5 | ✓ Clean |
COCCN1C(=O)c2oc3ccccc3c(=O)c2C1c1ccc(OC)c(OC)c1
|
| CHEMBL1546048 ChEMBL | P07378 | — | 460.5 Da LogP 3.69 TPSA 120.9 | ✓ Ro5 | Alert |
O=C(O)CC(C(=O)O)N1C(=O)/C(=C/c2ccc(-c3nc4ccccc4…
|
| CHEMBL1555842 ChEMBL | P07378 | — | 868.4 Da LogP 7.51 TPSA 143.1 | 3 viol. | ✓ Clean |
CC(CCC(C)C(C)(C)C)[C@@H]1CC[C@H]2C3C[C@H](OS(O)…
|
| CHEMBL1560629 ChEMBL | P07378 | — | 491.4 Da LogP 3.30 TPSA 146.0 | ✓ Ro5 | Alert |
Cc1cc(/C=C2\C(=O)NC(=O)N(c3ccccc3F)C2=O)c(C)n1-…
|
| CHEMBL1563700 ChEMBL | P07378 | — | 438.7 Da LogP 2.95 TPSA 88.5 | ✓ Ro5 | ✓ Clean |
Cl.Nc1nc(N2CCN(C(=O)c3ccco3)CC2)nc2ccc(Br)cc12
|
| CHEMBL1575767 ChEMBL | Q4GZG4 | — | 385.5 Da LogP 3.73 TPSA 70.8 | ✓ Ro5 | Alert |
O=C(O)C(Cc1ccccc1)N1C(=O)/C(=C/C=C/c2ccco2)SC1=S
|
| CHEMBL1576140 ChEMBL | Q4GZG4 | — | 368.4 Da LogP 2.91 TPSA 101.1 | ✓ Ro5 | Alert |
C=CCn1c(SCC(=O)c2ccc(O)c(O)c2)nnc1-c1cccnc1
|
| CHEMBL1580036 ChEMBL | Q4GZG4 | — | 280.3 Da LogP 2.26 TPSA 84.6 | ✓ Ro5 | ✓ Clean |
Cc1ccc(S(=O)(=O)Cc2ccc(C(=O)O)o2)cc1
|
| CHEMBL1580572 ChEMBL | Q4GZG4 | — | 486.5 Da LogP 3.48 TPSA 129.1 | ✓ Ro5 | Alert |
O=C(O)CCNc1cc(N2CCN(C(=O)c3ccco3)CC2)c2noc3c2c1…
|
| CHEMBL1580684 ChEMBL | Q4GZG4 | — | 582.5 Da LogP 2.89 TPSA 124.1 | 1 viol. | Alert |
O=C(CN1C(=O)/C(=C2\SC(=S)N(CCS(=O)(=O)O)C2=O)c2…
|
| CHEMBL1580774 ChEMBL | Q4GZG4 | — | 231.3 Da LogP 2.25 TPSA 36.8 | ✓ Ro5 | ✓ Clean |
c1ccc(C2=NN=C(NC3CC3)SC2)cc1
|
| CHEMBL1581173 ChEMBL | Q4GZG4 | — | 240.3 Da LogP 2.04 TPSA 53.4 | ✓ Ro5 | ✓ Clean |
Cc1ccnc(N2C(=O)c3ccccc3C2O)c1
|
| CHEMBL1586267 ChEMBL | Q4GZG4 | — | 372.2 Da LogP 2.52 TPSA 76.4 | ✓ Ro5 | ✓ Clean |
O=C(CCS(=O)(=O)c1ccc(Br)cc1)NCc1ccco1
|
| CHEMBL1586947 ChEMBL | Q4GZG4 | — | 434.5 Da LogP 4.10 TPSA 89.2 | ✓ Ro5 | ✓ Clean |
Cc1cc(NC(=O)CSc2cn(CCNC(=O)c3ccccc3)c3ccccc23)n…
|
| CHEMBL1588437 ChEMBL | Q4GZG4 | — | 323.3 Da LogP 2.82 TPSA 77.8 | ✓ Ro5 | ✓ Clean |
O=C(Nc1ccc2c(c1)OCCO2)c1coc2ccccc2c1=O
|
| CHEMBL1589244 ChEMBL | Q4GZG4 | — | 246.3 Da LogP 2.44 TPSA 62.2 | ✓ Ro5 | ✓ Clean |
N=C(NOC(=O)c1cccs1)c1ccccc1
|
| CHEMBL1589514 ChEMBL | Q4GZG4 | — | 328.3 Da LogP 2.12 TPSA 71.8 | ✓ Ro5 | Alert |
COc1ccc(N2C(=O)/C(=C/c3ccco3)C(=O)NC2=S)cc1
|
| CHEMBL1590171 ChEMBL | Q4GZG4 | — | 393.2 Da LogP 2.34 TPSA 111.6 | ✓ Ro5 | ✓ Clean |
NC(=O)c1ccc(NC(=O)COC(=O)/C=C/c2ccc(Br)o2)cc1
|
| CHEMBL1590946 ChEMBL | P07378 | — | 554.5 Da LogP -5.23 TPSA 193.7 | 1 viol. | ✓ Clean |
NC(=O)c1cc[n+](CC2=C(C(=O)[O-])N3C(=O)[C@@H](NC…
|
| CHEMBL1593348 ChEMBL | Q4GZG4 | — | 274.3 Da LogP 1.96 TPSA 84.5 | ✓ Ro5 | ✓ Clean |
Cc1cc(C(=O)NNC(=O)/C=C/c2ccco2)c(C)o1
|
| CHEMBL1594861 ChEMBL | Q4GZG4 | — | 326.3 Da LogP 3.15 TPSA 89.9 | ✓ Ro5 | ✓ Clean |
O=C(O)c1ccc(COc2ccc3c4c(c(=O)oc3c2)CCC4)o1
|
| CHEMBL1595632 ChEMBL | Q4GZG4 | — | 257.3 Da LogP 2.15 TPSA 60.9 | ✓ Ro5 | ✓ Clean |
Cc1nc2cc(-c3ccccc3)sc2c(=O)n1N
|
| CHEMBL1598306 ChEMBL | Q4GZG4 | — | 325.4 Da LogP 2.60 TPSA 63.7 | ✓ Ro5 | ✓ Clean |
CCOc1ccc(C(C)=O)cc1N1C(=O)C2C3C=CC(C3)C2C1=O
|
| CHEMBL1602923 ChEMBL | Q4GZG4 | — | 270.3 Da LogP 2.17 TPSA 73.9 | ✓ Ro5 | ✓ Clean |
COc1ccc(C(=O)O/N=C(\N)c2ccccc2)cc1
|
| CHEMBL1605526 ChEMBL | P07378 | — | 275.3 Da LogP 1.65 TPSA 68.5 | ✓ Ro5 | ✓ Clean |
O=C(COC(=O)C1CC2C=CC1C2)NCc1ccco1
|
| CHEMBL1698182 ChEMBL | P07378 | — | 338.4 Da LogP 2.89 TPSA 49.9 | ✓ Ro5 | ✓ Clean |
CC1Cc2ccccc2N1C(=O)COC(=O)c1ccc(N(C)C)cc1
|
| CHEMBL1700547 ChEMBL | Q4GZG4 | — | 415.4 Da LogP 0.97 TPSA 138.9 | ✓ Ro5 | Alert |
N=C1/C(=C\c2ccc(O)c(O)c2)C(=O)N=C2SC(CC(=O)N3CC…
|
| CHEMBL1708426 ChEMBL | Q4GZG4 | — | 180.2 Da LogP 0.66 TPSA 74.6 | ✓ Ro5 | ✓ Clean |
O=C(O)C1=C(C(=O)O)C2C=CC1C2
|
| CHEMBL1710057 ChEMBL | Q4GZG4 | — | 353.1 Da LogP 1.42 TPSA 124.3 | ✓ Ro5 | Alert |
O=C(O)C1=NN(c2cc(Cl)c(S(=O)(=O)O)cc2Cl)C(=O)C1
|
| CHEMBL1711072 ChEMBL | Q4GZG4 | — | 230.1 Da LogP -0.77 TPSA 160.9 | ✓ Ro5 | Alert |
O=C1C(O)=C([N+](=O)[O-])C(=O)C(O)=C1[N+](=O)[O-]
|
| CHEMBL1712631 ChEMBL | P07378 | — | 210.2 Da LogP 0.39 TPSA 94.7 | ✓ Ro5 | ✓ Clean |
Cc1nc2c(=O)[nH]c(=S)[nH]c2nc1O
|
| CHEMBL1714422 ChEMBL | P07378 | — | 403.4 Da LogP 2.52 TPSA 121.2 | ✓ Ro5 | ✓ Clean |
COc1cccc(N2[C@@H](CC(=O)O)c3ccc(/C=C/C(=O)O)cc3…
|
| CHEMBL1715210 ChEMBL | Q4GZG4 | — | 417.5 Da LogP 2.56 TPSA 158.1 | ✓ Ro5 | ✓ Clean |
CCCCCC(=O)Nc1cc(S(=O)(=O)O)cc2cc(S(=O)(=O)O)cc(…
|
| CHEMBL1716317 ChEMBL | Q4GZG4 | — | 315.4 Da LogP 3.54 TPSA 86.6 | ✓ Ro5 | ✓ Clean |
O=S(=O)(O)c1cc(O)c2ccc(Nc3ccccc3)cc2c1
|
| CHEMBL1718492 ChEMBL | Q4GZG4 | — | 206.2 Da LogP 0.03 TPSA 88.4 | ✓ Ro5 | Alert |
O=C1NC(=O)C(=Cc2ccco2)C(=O)N1
|
| CHEMBL1723511 ChEMBL | Q4GZG4 | — | 414.4 Da LogP 4.53 TPSA 128.2 | ✓ Ro5 | Alert |
O=C(O)c1cccc2cccc(-c3c4ccc(=O)c(O)c-4oc4c(O)c(O…
|
| CHEMBL1724282 ChEMBL | Q4GZG4 | — | 224.2 Da LogP 0.08 TPSA 111.9 | ✓ Ro5 | ✓ Clean |
O=C(O)Cc1cccc(O)c(=O)c1C(=O)O
|
| CHEMBL1729345 ChEMBL | Q4GZG4 | — | 421.5 Da LogP 5.47 TPSA 78.8 | 1 viol. | Alert |
O=C(OCCC12CC3CC(CC(C3)C1)C2)c1ccc(NCc2cc(O)ccc2…
|
| CHEMBL1730100 ChEMBL | Q4GZG4 | — | 300.3 Da LogP 1.08 TPSA 107.2 | ✓ Ro5 | Alert |
O=C1C=CC2=C3c4cc(O)c(O)cc4CC3(O)COC2=C1O
|
| CHEMBL1730401 ChEMBL | Q4GZG4 | — | 239.3 Da LogP 1.37 TPSA 100.6 | ✓ Ro5 | ✓ Clean |
Nc1cccc2c(O)cc(S(=O)(=O)O)cc12
|
| CHEMBL1730974 ChEMBL | Q4GZG4 | — | 315.4 Da LogP 3.54 TPSA 86.6 | ✓ Ro5 | ✓ Clean |
O=S(=O)(O)c1ccc(O)c2cc(Nc3ccccc3)ccc12
|
| CHEMBL1731183 ChEMBL | Q4GZG4 | — | 566.7 Da LogP 0.77 TPSA 120.7 | 1 viol. | Alert |
CCN(CC)c1ccc(C(=C2C=CC(=[N+](CC)CC)C=C2)c2ccc(S…
|
| CHEMBL1731349 ChEMBL | Q4GZG4 | — | 365.4 Da LogP 4.03 TPSA 37.4 | ✓ Ro5 | Alert |
C=CC(=O)N1C/C(=C/c2ccc(F)cc2)C(=O)/C(=C\c2ccc(F…
|
| CHEMBL1732315 ChEMBL | Q4GZG4 | — | 240.3 Da LogP 3.70 TPSA 43.4 | ✓ Ro5 | Alert |
O=C1C(=Cc2ccco2)CCC1=Cc1ccco1
|
| CHEMBL1732979 ChEMBL | Q4GZG4 | — | 308.3 Da LogP 4.25 TPSA 68.1 | ✓ Ro5 | Alert |
C=C(C)C(=O)Oc1ccc(N=Nc2ccc(C)cc2)ccc1=O
|
| CHEMBL173530 ChEMBL | Q4GZG4 | — | 386.3 Da LogP 2.32 TPSA 128.6 | ✓ Ro5 | ✓ Clean |
COc1cc(C)c2c(c1C=O)Oc1c(c(C)c(O)c3c1C(O)OC3=O)O…
|
| CHEMBL1735454 ChEMBL | Q4GZG4 | — | 360.3 Da LogP 3.62 TPSA 139.8 | ✓ Ro5 | Alert |
O=S(=O)(O)c1cc(O)c(N=Nc2ccc(O)cc2O)c2ccccc12
|
| CHEMBL1735973 ChEMBL | Q4GZG4 | — | 283.3 Da LogP 4.21 TPSA 49.8 | ✓ Ro5 | ✓ Clean |
CCOC(=O)N(O)c1ccc(C=Cc2ccccc2)cc1
|
| CHEMBL175266 ChEMBL | Q4GZG4 | — | 258.2 Da LogP 2.32 TPSA 90.9 | ✓ Ro5 | Alert |
Cc1c2cc(O)c(=O)cc-2oc2cc(O)c(O)cc12
|
| CHEMBL1898246 ChEMBL | Q4GZG4 | — | 560.8 Da LogP 2.60 TPSA 138.0 | 1 viol. | ✓ Clean |
CCOc1ccc(NS(=O)(=O)c2ccc(Cl)c(NN=C3C(=O)NC(=S)N…
|
| CHEMBL1903629 ChEMBL | Q4GZG4 | — | 209.2 Da LogP 0.46 TPSA 130.1 | ✓ Ro5 | ✓ Clean |
NNc1ccc([N+](=O)[O-])c2n[nH]c(O)c12
|
| CHEMBL1964361 ChEMBL | P07378 | — | 1486.1 Da LogP -4.35 TPSA 536.5 | 3 viol. | ✓ Clean |
CCC(C)C(N)C1=NC(C(=O)N[C@@H](CC(C)C)C(=O)N[C@H]…
|
| CHEMBL1964442 ChEMBL | Q4GZG4 | — | 246.2 Da LogP 1.45 TPSA 95.1 | ✓ Ro5 | ✓ Clean |
O=C(N/N=C/c1ccoc1)c1cc(O)cc(O)c1
|
| CHEMBL1967028 ChEMBL | Q4GZG4 | — | 339.4 Da LogP 2.51 TPSA 83.7 | ✓ Ro5 | ✓ Clean |
CCc1ccc(/C(C)=N/NC(=O)CNC(=O)/C=C/c2ccco2)cc1
|
| CHEMBL1968928 ChEMBL | Q4GZG4 | — | 272.3 Da LogP 1.96 TPSA 105.6 | ✓ Ro5 | Alert |
Oc1ccc(/C=N/N=C/c2ccc(O)c(O)c2)cc1O
|
| CHEMBL1980197 ChEMBL | Q4GZG4 | — | 406.4 Da LogP 3.09 TPSA 117.5 | ✓ Ro5 | ✓ Clean |
COc1cc(/C=N/NC(=O)c2cc(O)cc(O)c2)ccc1OC(=O)c1cc…
|
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 |
|---|---|---|---|---|---|
| ZINC100251301 ZINC | 1.000 | 308.3 Da LogP 4.25 TPSA 68.1 | ✓ Ro5 | Alert |
C=C(C)C(=O)Oc1ccc(/N=N\c2ccc(C)cc2)ccc1=O
|
| ZINC101360752 ZINC | 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…
|
| ZINC102389237 ZINC | 1.000 | 271.3 Da LogP 2.86 TPSA 81.5 | ✓ Ro5 | ✓ Clean |
Oc1ccccc1/C=N\c1ccc(F)c2c(O)[nH]nc12
|
| ZINC1053710 ZINC | 1.000 | 312.3 Da LogP 3.31 TPSA 49.4 | ✓ Ro5 | ✓ Clean |
O=C(Nc1ccc(C(=O)N2CCCC2)cc1)c1ccccc1F
|
| ZINC12503147 ZINC | 1.000 | 453.5 Da LogP -0.54 TPSA 184.5 | ✓ Ro5 | ✓ Clean |
C=CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N/OCC(=O…
|
| ZINC12958414 ZINC | 1.000 | 288.7 Da LogP 2.33 TPSA 93.5 | ✓ Ro5 | ✓ Clean |
Nc1c(C(=O)O)cnc2c(-c3ccc(Cl)cc3)cnn12
|
| ZINC13660265 ZINC | 1.000 | 224.2 Da LogP 1.23 TPSA 83.8 | ✓ Ro5 | ✓ Clean |
COc1cc(O)c(C(C)=O)c(CC(=O)O)c1
|
| ZINC137095 ZINC | 1.000 | 262.3 Da LogP 2.26 TPSA 63.6 | ✓ Ro5 | ✓ Clean |
O=c1c2ccccc2cnn1-c1nc2ccccc2[nH]1
|
| ZINC15780788 ZINC | 1.000 | 450.0 Da LogP 4.28 TPSA 72.5 | ✓ Ro5 | ✓ Clean |
COc1ccc(S(=O)(=O)[C@@H](CNC(=O)Cc2ccc(Cl)cc2)c2…
|
| ZINC15780790 ZINC | 1.000 | 450.0 Da LogP 4.28 TPSA 72.5 | ✓ Ro5 | ✓ Clean |
COc1ccc(S(=O)(=O)[C@H](CNC(=O)Cc2ccc(Cl)cc2)c2c…
|
| ZINC17953466 ZINC | 1.000 | 308.3 Da LogP 4.25 TPSA 68.1 | ✓ Ro5 | Alert |
C=C(C)C(=O)Oc1ccc(/N=N/c2ccc(C)cc2)ccc1=O
|
| ZINC1912212654 ZINC | 1.000 | 251.3 Da LogP 3.06 TPSA 29.1 | ✓ Ro5 | ✓ Clean |
O=C(C=Cc1ccccc1)NCCc1ccccc1
|
| ZINC196523 ZINC | 1.000 | 294.1 Da LogP 2.99 TPSA 49.3 | ✓ Ro5 | Alert |
O=C(O)[C@@H]1Nc2ccc(Br)cc2[C@H]2C=CC[C@H]21
|
| ZINC2297556189 ZINC | 1.000 | 407.8 Da LogP 3.93 TPSA 91.6 | ✓ Ro5 | ✓ Clean |
O=C(O)c1cccc(-n2cccc2C=C2NC(=O)N(c3ccc(Cl)cc3)C…
|
| ZINC2339055 ZINC | 1.000 | 288.8 Da LogP 4.00 TPSA 50.7 | ✓ Ro5 | ✓ Clean |
Clc1ccccc1Nc1nnc(-c2ccncc2)s1
|
| ZINC255992358 ZINC | 1.000 | 453.5 Da LogP -0.54 TPSA 184.5 | ✓ Ro5 | ✓ Clean |
C=CC1=C(C(=O)O)N2C(=O)[C@H](NC(=O)C(=NOCC(=O)O)…
|
| ZINC255992359 ZINC | 1.000 | 453.5 Da LogP -0.54 TPSA 184.5 | ✓ Ro5 | ✓ Clean |
C=CC1=C(C(=O)O)N2C(=O)[C@H](NC(=O)C(=NOCC(=O)O)…
|
| ZINC255992360 ZINC | 1.000 | 453.5 Da LogP -0.54 TPSA 184.5 | ✓ Ro5 | ✓ Clean |
C=CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)C(=NOCC(=O)O…
|
| ZINC255992361 ZINC | 1.000 | 453.5 Da LogP -0.54 TPSA 184.5 | ✓ Ro5 | ✓ Clean |
C=CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)C(=NOCC(=O)O…
|
| ZINC2643041 ZINC | 1.000 | 339.3 Da LogP 2.92 TPSA 80.0 | ✓ Ro5 | ✓ Clean |
CN(C)c1cccc(C(=O)OCc2cc(=O)oc3cc(O)ccc23)c1
|
| ZINC2746967 ZINC | 1.000 | 376.5 Da LogP 3.11 TPSA 109.5 | ✓ Ro5 | ✓ Clean |
NC(=O)c1c(NC(=O)[C@@H]2CC=CC[C@@H]2C(=O)O)sc2c1…
|
| ZINC27533569 ZINC | 1.000 | 337.4 Da LogP 3.15 TPSA 70.8 | ✓ Ro5 | Alert |
CC(C)[C@@H](C(=O)O)N1C(=O)/C(=C\C=C\c2ccco2)SC1…
|
| ZINC27533572 ZINC | 1.000 | 337.4 Da LogP 3.15 TPSA 70.8 | ✓ Ro5 | Alert |
CC(C)[C@H](C(=O)O)N1C(=O)/C(=C\C=C\c2ccco2)SC1=S
|
| ZINC295808 ZINC | 1.000 | 257.3 Da LogP 2.15 TPSA 60.9 | ✓ Ro5 | ✓ Clean |
Cc1nc2cc(-c3ccccc3)sc2c(=O)n1N
|
| ZINC299667 ZINC | 1.000 | 251.3 Da LogP 3.06 TPSA 29.1 | ✓ Ro5 | ✓ Clean |
O=C(/C=C/c1ccccc1)NCCc1ccccc1
|
| ZINC3237721 ZINC | 1.000 | 321.4 Da LogP 2.16 TPSA 85.6 | ✓ Ro5 | ✓ Clean |
O=C(COC(=O)CCC(=O)c1cccs1)NCc1ccco1
|
| ZINC3641751 ZINC | 1.000 | 407.8 Da LogP 3.93 TPSA 91.6 | ✓ Ro5 | ✓ Clean |
O=C(O)c1cccc(-n2cccc2/C=C2/NC(=O)N(c3ccc(Cl)cc3…
|
| ZINC37485 ZINC | 1.000 | 316.3 Da LogP 2.25 TPSA 62.6 | ✓ Ro5 | Alert |
O=C1NC(=S)N(c2ccc(F)cc2)C(=O)/C1=C/c1ccoc1
|
| ZINC3830411 ZINC | 1.000 | 453.5 Da LogP -0.54 TPSA 184.5 | ✓ Ro5 | ✓ Clean |
C=CC1=C(C(=O)O)N2C(=O)[C@H](NC(=O)/C(=N/OCC(=O)…
|
| ZINC3833863 ZINC | 1.000 | 422.3 Da LogP 2.45 TPSA 169.4 | ✓ Ro5 | ✓ Clean |
O=C(O)C1=CC(=C(c2ccc(O)c(C(=O)O)c2)c2ccc(O)c(C(…
|
| ZINC3913575 ZINC | 1.000 | 280.3 Da LogP 2.26 TPSA 84.6 | ✓ Ro5 | ✓ Clean |
Cc1ccc(S(=O)(=O)Cc2ccc(C(=O)O)o2)cc1
|
| ZINC3954595 ZINC | 1.000 | 330.3 Da LogP 1.53 TPSA 162.5 | ✓ Ro5 | ✓ Clean |
Nc1nc(Sc2ccc([N+](=O)[O-])c3nonc23)c2nc[nH]c2n1
|
| ZINC4083184 ZINC | 1.000 | 287.3 Da LogP 2.30 TPSA 96.6 | ✓ Ro5 | Alert |
Cc1cc(C=O)c(C)n1-c1cc(C(=O)O)cc(C(=O)O)c1
|
| ZINC4356981 ZINC | 1.000 | 337.4 Da LogP 3.15 TPSA 70.8 | ✓ Ro5 | Alert |
CC(C)[C@@H](C(=O)O)N1C(=O)/C(=C/C=C/c2ccco2)SC1…
|
| ZINC4356984 ZINC | 1.000 | 337.4 Da LogP 3.15 TPSA 70.8 | ✓ Ro5 | Alert |
CC(C)[C@H](C(=O)O)N1C(=O)/C(=C/C=C/c2ccco2)SC1=S
|
| ZINC4468778 ZINC | 1.000 | 453.5 Da LogP -0.54 TPSA 184.5 | ✓ Ro5 | ✓ Clean |
C=CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\OCC(=O…
|
| ZINC4712216 ZINC | 1.000 | 255.1 Da LogP 2.89 TPSA 39.4 | ✓ Ro5 | Alert |
CC1=C/C(=C\c2ccc(Br)o2)C(=O)O1
|
| ZINC4819699 ZINC | 1.000 | 316.3 Da LogP 2.25 TPSA 62.6 | ✓ Ro5 | Alert |
O=C1NC(=S)N(c2ccc(F)cc2)C(=O)/C1=C\c1ccoc1
|
| ZINC4894264 ZINC | 1.000 | 376.5 Da LogP 3.11 TPSA 109.5 | ✓ Ro5 | ✓ Clean |
NC(=O)c1c(NC(=O)[C@H]2CC=CC[C@@H]2C(=O)O)sc2c1C…
|
| ZINC4894267 ZINC | 1.000 | 376.5 Da LogP 3.11 TPSA 109.5 | ✓ Ro5 | ✓ Clean |
NC(=O)c1c(NC(=O)[C@@H]2CC=CC[C@H]2C(=O)O)sc2c1C…
|
| ZINC4894268 ZINC | 1.000 | 376.5 Da LogP 3.11 TPSA 109.5 | ✓ Ro5 | ✓ Clean |
NC(=O)c1c(NC(=O)[C@H]2CC=CC[C@H]2C(=O)O)sc2c1CC…
|
| ZINC4900892 ZINC | 1.000 | 360.3 Da LogP 3.62 TPSA 139.8 | ✓ Ro5 | Alert |
O=S(=O)(O)c1cc(O)c(/N=N/c2ccc(O)cc2O)c2ccccc12
|
| ZINC4947201 ZINC | 1.000 | 248.7 Da LogP 2.28 TPSA 70.4 | ✓ Ro5 | Alert |
Oc1ccc(/C=N/Nc2nccnc2Cl)cc1
|
| ZINC49581155 ZINC | 1.000 | 266.3 Da LogP 1.20 TPSA 49.9 | ✓ Ro5 | ✓ Clean |
COC(=O)/C(C(C)=O)=C(\C=C\C=C\N(C)C)N(C)C
|
| ZINC4959624 ZINC | 1.000 | 294.1 Da LogP 2.99 TPSA 49.3 | ✓ Ro5 | Alert |
O=C(O)[C@@H]1Nc2ccc(Br)cc2[C@H]2C=CC[C@@H]21
|
| ZINC4959625 ZINC | 1.000 | 294.1 Da LogP 2.99 TPSA 49.3 | ✓ Ro5 | Alert |
O=C(O)[C@@H]1Nc2ccc(Br)cc2[C@@H]2C=CC[C@@H]12
|
| ZINC51164423 ZINC | 1.000 | 266.3 Da LogP 1.20 TPSA 49.9 | ✓ Ro5 | ✓ Clean |
COC(=O)/C(C(C)=O)=C(/C=C/C=C/N(C)C)N(C)C
|
| ZINC539599 ZINC | 1.000 | 314.2 Da LogP 2.66 TPSA 50.5 | ✓ Ro5 | ✓ Clean |
CC1(C)CCCN(C(=O)c2coc(=O)c(Br)c2)C1
|
| ZINC6530690 ZINC | 1.000 | 434.5 Da LogP 4.10 TPSA 89.2 | ✓ Ro5 | ✓ Clean |
Cc1cc(NC(=O)CSc2cn(CCNC(=O)c3ccccc3)c3ccccc23)n…
|
| ZINC8379245 ZINC | 1.000 | 299.2 Da LogP 2.78 TPSA 113.8 | ✓ Ro5 | Alert |
O=c1c(-c2ccc([N+](=O)[O-])cc2)coc2c(O)c(O)ccc12
|
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.