Overview
Basic information about this protein and its source genome.
- Accession
- PA1169
- Gene
- PA1169 loxA
- Status
- annotated
- Amino acids
- 685
- Structure source
- Experimental + AlphaFold
Target profile
Computed evidence for target prioritization.
- Human off-target
- hit
- Human identity (%)
- 33.425
- Human E-value
- 1.2999999999999999e-40
- Gut microbiome off-target
- hit
- Essential (DEG)
- N
- Localization
- Periplasmic
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.
Enzyme Commission (EC)
2Gene Ontology (GO)
8- GO:0005576 The space external to the outermost structure of a cell. For cells without external protective or external encapsulating structures this refers to space outside of the plasma membrane. This term covers the host cell environment outside an intracellular parasite.
- GO:0042597 The region between the inner (cytoplasmic) and outer membrane (Gram-negative Bacteria) or cytoplasmic membrane and cell wall (Fungi and Gram-positive Bacteria).
- GO:0050473 Catalysis of the reaction: arachidonate + O2 = (5Z,8Z,11Z,13E)-(15S)-15-hydroperoxyicosa-5,8,11,13-tetraenoate.
- GO:0016165 Catalysis of the reaction: linoleate + O2 = (9Z,11E)-(13S)-13-hydroperoxyoctadeca-9,11-dienoate.
- GO:0046872 Binding to a metal ion.
- GO:0016702 Catalysis of an oxidation-reduction (redox) reaction in which hydrogen or electrons are transferred from one donor, and two oxygen atoms is incorporated into a donor.
- GO:0006631 The chemical reactions and pathways involving fatty acids, aliphatic monocarboxylic acids liberated from naturally occurring fats and oils by hydrolysis.
- GO:0034440 The removal of one or more electrons from a lipid, with or without the concomitant removal of a proton or protons, by reaction with an electron-accepting substance, by addition of oxygen or by removal of hydrogen.
Sequence Features
Domain/signature hits from InterPro and related databases.
Show feature table
| Start | End | DB | Term | Name |
|---|---|---|---|---|
| 140 | 160 | Coils | Coil | Coil |
| 251 | 374 | Gene3D | G3DSA:3.10.450.60 | - |
| 392 | 412 | PRINTS | PR00087 | Lipoxygenase signature |
| 392 | 412 | InterPro | IPR013819 | Lipoxygenase, C-terminal |
| 354 | 371 | PRINTS | PR00087 | Lipoxygenase signature |
| 354 | 371 | InterPro | IPR013819 | Lipoxygenase, C-terminal |
| 372 | 389 | PRINTS | PR00087 | Lipoxygenase signature |
| 372 | 389 | InterPro | IPR013819 | Lipoxygenase, C-terminal |
| 1 | 5 | Phobius | SIGNAL_PEPTIDE_N_REGION | N-terminal region of a signal peptide. |
| 1 | 19 | Phobius | SIGNAL_PEPTIDE | Signal peptide region |
| 218 | 685 | PANTHER | PTHR11771 | LIPOXYGENASE |
| 218 | 685 | InterPro | IPR000907 | Lipoxygenase |
| 195 | 685 | SUPERFAMILY | SSF48484 | Lipoxigenase |
| 195 | 685 | InterPro | IPR036226 | Lipoxigenase, C-terminal domain superfamily |
| 1 | 19 | SignalP_GRAM_NEGATIVE | SignalP-noTM | SignalP-noTM |
| 646 | 666 | Coils | Coil | Coil |
| 399 | 409 | ProSitePatterns | PS00081 | Lipoxygenases iron-binding region signature 2. |
| 399 | 409 | InterPro | IPR020834 | Lipoxygenase, conserved site |
| 227 | 667 | Pfam | PF00305 | Lipoxygenase |
| 227 | 667 | InterPro | IPR013819 | Lipoxygenase, C-terminal |
| 6 | 14 | Phobius | SIGNAL_PEPTIDE_H_REGION | Hydrophobic region of a signal peptide. |
| 372 | 386 | ProSitePatterns | PS00711 | Lipoxygenases iron-binding region signature 1. |
| 372 | 386 | InterPro | IPR020833 | Lipoxygenase, iron binding site |
| 122 | 685 | ProSiteProfiles | PS51393 | Lipoxygenase iron-binding catalytic domain profile. |
| 122 | 685 | InterPro | IPR013819 | Lipoxygenase, C-terminal |
| 20 | 685 | Phobius | NON_CYTOPLASMIC_DOMAIN | Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region. |
| 15 | 19 | Phobius | SIGNAL_PEPTIDE_C_REGION | C-terminal region of a signal peptide. |
| 196 | 682 | Gene3D | G3DSA:1.20.245.10 | - |
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 |
|---|---|---|---|---|---|---|---|
| 2 | 0.597 |
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 | 51.72 | 0.982 | ||||||
| 2 | 26.08 | 0.91 | ||||||
| 3 | 7.81 | 0.414 | ||||||
| 4 | 5.27 | 0.247 | ||||||
| 5 | 4.62 | 0.2 |
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 |
|---|---|---|---|---|---|---|---|
| 2 | 0.71 | ||||||
| 26 | 0.21 |
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.
| Ligand | Source crystal | MW · LogP · TPSA | Lipinski | PAINS | SMILES |
|---|---|---|---|---|---|
| ZPE | 687.9 Da LogP 10.05 TPSA 134.4 | 2 viol. | ✓ Clean |
CCCCCCCCC=CCCCC(=O)O[C@H](COC(=O)CCCCCCCCC/C=C\…
|
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 |
|---|---|---|---|---|---|---|
| 30Z | P09917 | 302.4 Da LogP 3.57 TPSA 80.9 | ✓ Ro5 | Alert |
C[C@@H](Cc1ccc(c(c1)O)O)[C@@H](C)Cc2ccc(c(c2)O)O
|
|
| 8PE | Q8RNT4 | 692.0 Da LogP 10.50 TPSA 134.4 | 2 viol. | ✓ Clean |
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@@](=O)(O)OCC…
|
|
| ACD | O16025 | 304.5 Da LogP 6.22 TPSA 37.3 | 1 viol. | ✓ Clean |
CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)O
|
|
| AF7 | P09917 | 512.7 Da LogP 6.84 TPSA 80.7 | 2 viol. | ✓ Clean |
C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC(=O)[C@H]4[C@]3(…
|
|
| C8E | O15296 | 306.4 Da LogP 2.41 TPSA 57.2 | ✓ Ro5 | ✓ Clean |
CCCCCCCCOCCOCCOCCOCCO
|
|
| POL | B7JX99 | 60.1 Da LogP 0.39 TPSA 20.2 | ✓ Ro5 | ✓ Clean |
CCCO
|
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 |
|---|---|---|---|---|---|---|
| CHEMBL194522 | P09917 | 8.52 | 390.4 Da LogP 4.70 TPSA 77.8 | ✓ Ro5 | ✓ Clean |
O=C(O)CCC[C@H](O)/C=C\C=C\C=C\[C@H](O)C/C=C\CCC…
|
| CHEMBL180239 | P09917 | 7.89 | 364.4 Da LogP 4.18 TPSA 87.6 | ✓ Ro5 | ✓ Clean |
COc1cc(/C=C/c2cc(/C=C/c3ccc(O)c(OC)c3)[nH]n2)cc…
|
| CHEMBL2413471 | P09917 | 7.89 | 338.4 Da LogP 3.68 TPSA 87.6 | ✓ Ro5 | ✓ Clean |
COc1cc(/C=C/c2cc(-c3ccc(O)c(OC)c3)[nH]n2)ccc1O
|
| CHEMBL5418840 | P09917 | 7.70 | 220.7 Da LogP 3.42 TPSA 40.5 | ✓ Ro5 | Alert |
Oc1ccc(-c2ccc(Cl)cc2)cc1O
|
| BP7 | P09917 | 7.30 | 186.2 Da LogP 2.76 TPSA 40.5 | ✓ Ro5 | Alert |
c1ccc(cc1)c2ccc(c(c2)O)O
|
| CHEMBL332610 | P09917 | 7.30 | 272.3 Da LogP 3.29 TPSA 58.9 | ✓ Ro5 | Alert |
COc1cc(/C=C/c2ccc(O)c(O)c2)cc(OC)c1
|
| CHEMBL119576 | P09917 | 7.16 | 286.3 Da LogP 3.59 TPSA 47.9 | ✓ Ro5 | ✓ Clean |
COc1cc(/C=C/c2ccc(O)c(OC)c2)cc(OC)c1
|
| CHEMBL5403030 | P09917 | 6.68 | 202.2 Da LogP 2.47 TPSA 60.7 | ✓ Ro5 | Alert |
Oc1ccc(-c2ccc(O)c(O)c2)cc1
|
| CHEMBL52 | P48999 | 6.40 | 302.4 Da LogP 3.57 TPSA 80.9 | ✓ Ro5 | Alert |
CC(Cc1ccc(O)c(O)c1)C(C)Cc1ccc(O)c(O)c1
|
| CC9 | P09917 | 6.30 | 368.4 Da LogP 3.37 TPSA 93.1 | ✓ Ro5 | ✓ Clean |
COc1c(ccc(c1)/C=C/C(=O)CC(=O)/C=C/c2cc(c(cc2)O)…
|
| CHEMBL456234 | P09917 | 6.28 | 218.3 Da LogP 3.22 TPSA 42.6 | ✓ Ro5 | ✓ Clean |
CCc1ccc(-c2ccc(O)c(OC)c2)o1
|
| CHEMBL513407 | P09917 | 6.12 | 496.7 Da LogP 7.58 TPSA 63.6 | 1 viol. | ✓ Clean |
CC(=O)O[C@@H]1CC[C@]2(C)C3=CC=C4[C@@H]5[C@@H](C…
|
| CHEMBL128729 | P09917 | 6.10 | 326.3 Da LogP 3.41 TPSA 76.0 | ✓ Ro5 | ✓ Clean |
COc1cc(/C=C/C(=O)/C=C/c2ccc(O)c(OC)c2)ccc1O
|
| CHEMBL82171 | P09917 | 6.00 | 436.7 Da LogP 3.86 TPSA 40.1 | ✓ Ro5 | ✓ Clean |
CCCCC/C=C\C/C=C\[C@@H]1CC(C)=C(C)C[C@H]1/C=C\C/…
|
| CHEMBL1328778 | O15296 | — | 359.4 Da LogP 3.36 TPSA 84.9 | ✓ Ro5 | Alert |
COc1ccc(OC)c(S(=O)(=O)Nc2ccc(O)c3ccccc23)c1
|
| CHEMBL1566067 | O15296 | — | 414.5 Da LogP 4.62 TPSA 113.3 | ✓ Ro5 | ✓ Clean |
CCCCCCCCCCCCCCCC(=O)OCC(O)C1OC(=O)C(O)=C1O
|
| CHEMBL161343 | O15296 | — | 361.5 Da LogP 5.33 TPSA 66.4 | 1 viol. | ✓ Clean |
CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NCC(=O)O
|
| CHEMBL18028 | P09917 | — | 318.5 Da LogP 5.40 TPSA 54.4 | 1 viol. | ✓ Clean |
CCCCC/C=C\C/C=C\C/C=C\C=C\C(=O)CCCC(=O)O
|
| CHEMBL313972 | O15296 | — | 302.4 Da LogP 3.57 TPSA 80.9 | ✓ Ro5 | Alert |
C[C@H](Cc1ccc(O)c(O)c1)[C@@H](C)Cc1ccc(O)c(O)c1
|
| CHEMBL704 | P09917 | — | 153.1 Da LogP 0.67 TPSA 83.5 | ✓ Ro5 | ✓ Clean |
Nc1ccc(O)c(C(=O)O)c1
|
| CHEMBL8739 | O15296 | — | 278.4 Da LogP 5.66 TPSA 37.3 | 1 viol. | ✓ Clean |
CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)O
|
| E9T | O15296 | — | 398.5 Da LogP 6.38 TPSA 57.5 | 1 viol. | ✓ Clean |
c1cc(cc2c1cc(cc2)C(=O)O)c3ccc(c(c3)C45CC6CC(C4)…
|
| EKZ | O15296 | — | 166.2 Da LogP 2.40 TPSA 40.5 | ✓ Ro5 | Alert |
CC(C)(C)c1ccc(c(c1)O)O
|
| QU4 | O15296 | — | 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)…
|
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 |
|---|---|---|---|---|---|
| ZINC100014200 | 1.000 | 494.7 Da LogP 4.02 TPSA 84.8 | ✓ Ro5 | ✓ Clean |
CCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCO
|
| ZINC100070166 | 1.000 | 290.4 Da LogP 3.17 TPSA 47.9 | ✓ Ro5 | ✓ Clean |
CCCCCCCCCCOCCOCCOCCO
|
| ZINC100310628 | 1.000 | 478.7 Da LogP 4.78 TPSA 75.6 | ✓ Ro5 | ✓ Clean |
CCCCCCCCCCCCCCOCCOCCOCCOCCOCCOCCO
|
| ZINC100365196 | 1.000 | 302.5 Da LogP 4.71 TPSA 38.7 | ✓ Ro5 | ✓ Clean |
CCCCCCCCCCCCCCOCCOCCO
|
| ZINC101772322 | 1.000 | 434.7 Da LogP 4.76 TPSA 66.4 | ✓ Ro5 | ✓ Clean |
CCCCCCCCCCCCCCOCCOCCOCCOCCOCCO
|
| ZINC102190506 | 1.000 | 467.5 Da LogP 4.25 TPSA 134.4 | ✓ Ro5 | ✓ Clean |
CCCCCCCC(=O)OC[C@H](CO[P@@](=O)(O)OCCN)OC(=O)CC…
|
| ZINC102190512 | 1.000 | 467.5 Da LogP 4.25 TPSA 134.4 | ✓ Ro5 | ✓ Clean |
CCCCCCCC(=O)OC[C@@H](CO[P@@](=O)(O)OCCN)OC(=O)C…
|
| ZINC103600921 | 1.000 | 466.7 Da LogP 3.24 TPSA 84.8 | ✓ Ro5 | ✓ Clean |
CCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCO
|
| ZINC12342 | 1.000 | 302.4 Da LogP 3.57 TPSA 80.9 | ✓ Ro5 | Alert |
C[C@@H](Cc1ccc(O)c(O)c1)[C@H](C)Cc1ccc(O)c(O)c1
|
| ZINC14880431 | 1.000 | 378.6 Da LogP 3.20 TPSA 66.4 | ✓ Ro5 | ✓ Clean |
CCCCCCCCCCOCCOCCOCCOCCOCCO
|
| ZINC14881140 | 1.000 | 306.4 Da LogP 2.41 TPSA 57.2 | ✓ Ro5 | ✓ Clean |
CCCCCCCCOCCOCCOCCOCCO
|
| ZINC1591265 | 1.000 | 286.3 Da LogP 3.59 TPSA 47.9 | ✓ Ro5 | ✓ Clean |
COc1cc(/C=C/c2ccc(O)c(OC)c2)cc(OC)c1
|
| ZINC16051619 | 1.000 | 350.5 Da LogP 2.42 TPSA 66.4 | ✓ Ro5 | ✓ Clean |
CCCCCCCCOCCOCCOCCOCCOCCO
|
| ZINC17255287 | 1.000 | 368.4 Da LogP 3.37 TPSA 93.1 | ✓ Ro5 | ✓ Clean |
COc1cc(/C=C\C(=O)CC(=O)/C=C/c2ccc(O)c(OC)c2)ccc…
|
| ZINC1857743026 | 1.000 | 368.4 Da LogP 3.37 TPSA 93.1 | ✓ Ro5 | ✓ Clean |
COc1cc(C=CC(=O)CC(=O)C=Cc2ccc(O)c(OC)c2)ccc1O
|
| ZINC2584424 | 1.000 | 218.3 Da LogP 2.37 TPSA 38.7 | ✓ Ro5 | ✓ Clean |
CCCCCCCCOCCOCCO
|
| ZINC31261437 | 1.000 | 368.4 Da LogP 3.37 TPSA 93.1 | ✓ Ro5 | ✓ Clean |
COc1cc(/C=C\C(=O)CC(=O)/C=C\c2ccc(O)c(OC)c2)ccc…
|
| ZINC33822120 | 1.000 | 250.4 Da LogP 4.88 TPSA 37.3 | ✓ Ro5 | ✓ Clean |
CC/C=C\C/C=C\C/C=C\CCCCCC(=O)O
|
| ZINC4521877 | 1.000 | 234.3 Da LogP 1.61 TPSA 47.9 | ✓ Ro5 | ✓ Clean |
CCCCCCOCCOCCOCCO
|
| ZINC5273610 | 1.000 | 322.4 Da LogP 1.64 TPSA 66.4 | ✓ Ro5 | ✓ Clean |
CCCCCCOCCOCCOCCOCCOCCO
|
| ZINC56472 | 1.000 | 302.4 Da LogP 3.57 TPSA 80.9 | ✓ Ro5 | Alert |
C[C@@H](Cc1ccc(O)c(O)c1)[C@@H](C)Cc1ccc(O)c(O)c1
|
| ZINC56474 | 1.000 | 302.4 Da LogP 3.57 TPSA 80.9 | ✓ Ro5 | Alert |
C[C@H](Cc1ccc(O)c(O)c1)[C@H](C)Cc1ccc(O)c(O)c1
|
| ZINC5663472 | 1.000 | 286.3 Da LogP 3.59 TPSA 47.9 | ✓ Ro5 | ✓ Clean |
COc1cc(/C=C\c2ccc(O)c(OC)c2)cc(OC)c1
|
| ZINC58538366 | 1.000 | 392.6 Da LogP 3.59 TPSA 66.4 | ✓ Ro5 | ✓ Clean |
CCCCCCCCCCCOCCOCCOCCOCCOCCO
|
| ZINC58631420 | 1.000 | 422.6 Da LogP 3.22 TPSA 75.6 | ✓ Ro5 | ✓ Clean |
CCCCCCCCCCOCCOCCOCCOCCOCCOCCO
|
| ZINC59441819 | 1.000 | 318.5 Da LogP 3.95 TPSA 47.9 | ✓ Ro5 | ✓ Clean |
CCCCCCCCCCCCOCCOCCOCCO
|
| ZINC59622400 | 1.000 | 274.4 Da LogP 3.93 TPSA 38.7 | ✓ Ro5 | ✓ Clean |
CCCCCCCCCCCCOCCOCCO
|
| ZINC71788551 | 1.000 | 334.5 Da LogP 3.19 TPSA 57.2 | ✓ Ro5 | ✓ Clean |
CCCCCCCCCCOCCOCCOCCOCCO
|
| ZINC71788564 | 1.000 | 262.4 Da LogP 2.39 TPSA 47.9 | ✓ Ro5 | ✓ Clean |
CCCCCCCCOCCOCCOCCO
|
| ZINC71788567 | 1.000 | 406.6 Da LogP 3.98 TPSA 66.4 | ✓ Ro5 | ✓ Clean |
CCCCCCCCCCCCOCCOCCOCCOCCOCCO
|
| ZINC8214594 | 1.000 | 362.6 Da LogP 3.97 TPSA 57.2 | ✓ Ro5 | ✓ Clean |
CCCCCCCCCCCCOCCOCCOCCOCCO
|
| ZINC88260008 | 1.000 | 390.6 Da LogP 4.75 TPSA 57.2 | ✓ Ro5 | ✓ Clean |
CCCCCCCCCCCCCCOCCOCCOCCOCCO
|
| ZINC899824 | 1.000 | 368.4 Da LogP 3.37 TPSA 93.1 | ✓ Ro5 | ✓ Clean |
COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(O)c(OC)c2)ccc…
|
| ZINC95784968 | 1.000 | 450.7 Da LogP 4.00 TPSA 75.6 | ✓ Ro5 | ✓ Clean |
CCCCCCCCCCCCOCCOCCOCCOCCOCCOCCO
|
| ZINC95863931 | 1.000 | 464.7 Da LogP 4.39 TPSA 75.6 | ✓ Ro5 | ✓ Clean |
CCCCCCCCCCCCCOCCOCCOCCOCCOCCOCCO
|
| ZINC27416437 | 0.976 | 411.4 Da LogP 2.69 TPSA 134.4 | ✓ Ro5 | ✓ Clean |
CCCCCC(=O)OC[C@H](CO[P@](=O)(O)OCCN)OC(=O)CCCCC
|
| ZINC33902364 | 0.976 | 411.4 Da LogP 2.69 TPSA 134.4 | ✓ Ro5 | ✓ Clean |
CCCCCC(=O)OC[C@@H](CO[P@@](=O)(O)OCCN)OC(=O)CCC…
|
| ZINC1849711 | 0.950 | 202.3 Da LogP 3.14 TPSA 29.5 | ✓ Ro5 | ✓ Clean |
CCCCCCCCCCOCCO
|
| ZINC1850542 | 0.950 | 216.4 Da LogP 3.53 TPSA 29.5 | ✓ Ro5 | ✓ Clean |
CCCCCCCCCCCOCCO
|
| ZINC2555269 | 0.950 | 220.3 Da LogP 1.22 TPSA 47.9 | ✓ Ro5 | ✓ Clean |
CCCCCOCCOCCOCCO
|
| ZINC59660505 | 0.950 | 244.4 Da LogP 4.31 TPSA 29.5 | ✓ Ro5 | ✓ Clean |
CCCCCCCCCCCCCOCCO
|
| ZINC8437287 | 0.950 | 230.4 Da LogP 3.92 TPSA 29.5 | ✓ Ro5 | ✓ Clean |
CCCCCCCCCCCCOCCO
|
| ZINC85733754 | 0.950 | 258.4 Da LogP 4.70 TPSA 29.5 | ✓ Ro5 | ✓ Clean |
CCCCCCCCCCCCCCOCCO
|
| ZINC2356428976 | 0.912 | 354.4 Da LogP 3.07 TPSA 104.1 | ✓ Ro5 | Alert |
COc1cc(C=CC(=O)CC(=O)C=Cc2ccc(O)c(O)c2)ccc1O
|
| ZINC34581303 | 0.912 | 234.3 Da LogP 1.96 TPSA 63.6 | ✓ Ro5 | ✓ Clean |
COc1cc(/C=C/C(=O)CC(C)=O)ccc1O
|
| ZINC5543044 | 0.912 | 354.4 Da LogP 3.07 TPSA 104.1 | ✓ Ro5 | Alert |
COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(O)c(O)c2)ccc1O
|
| ZINC31430198 | 0.886 | 338.4 Da LogP 3.36 TPSA 83.8 | ✓ Ro5 | ✓ Clean |
COc1cc(/C=C\C(=O)CC(=O)/C=C\c2ccc(O)cc2)ccc1O
|
| ZINC31430201 | 0.886 | 338.4 Da LogP 3.36 TPSA 83.8 | ✓ Ro5 | ✓ Clean |
COc1cc(/C=C/C(=O)CC(=O)/C=C\c2ccc(O)cc2)ccc1O
|
| ZINC31430204 | 0.886 | 338.4 Da LogP 3.36 TPSA 83.8 | ✓ Ro5 | ✓ Clean |
COc1cc(/C=C\C(=O)CC(=O)/C=C/c2ccc(O)cc2)ccc1O
|
| ZINC5115722 | 0.886 | 338.4 Da LogP 3.36 TPSA 83.8 | ✓ Ro5 | ✓ Clean |
COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(O)cc2)ccc1O
|
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.