Length
1030
Pocket druggability (P2Rank · AlphaFold DB model)
0.944
Direct ligand evidence
0
136 total records
Functional annotation
0 EC
5 GO
Target summary
Strong target candidate with converging metabolic, structural and chemical evidence.
Automated synthesis of the evidence currently loaded. Review the underlying records before prioritizing this protein.
Main supporting evidence
Independent pocket support: P2Rank + FPocket
Both predictors report a high-scoring binding site (P2Rank 0.94, FPocket 0.72). Use the 3D pocket comparison to verify whether they identify the same site.
No similar human protein detected
The current BLAST sequence screen did not find a significant human match, lowering apparent off-target risk.
Core gene across strains
Marked as conserved by both pan-genome tools: Roary and CoreCruncher.
Strong predicted binding pocket
FPocket selected-pocket score 0.72. This is a computational pocket signal, not binding validation.
Review the complete evidence below
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
- No hit
- Gut microbiome similarity
- 0.7% of screened genomes Lower prevalence suggests narrower overlap with the screened gut microbiome.
Essentiality
- Essential (DEG)
- N
- DEG identity (%)
- 0.0 Higher values support similarity to known essential genes.
Structure confidence
- ColabFold pLDDT
- 89.4 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)
0.944
Druggability (FPocket)
0.718
ColabFold model
Core conservation
Conserved core gene
Gut microbiome
33 / 4744
genomes with a hit
Sequence
Primary amino-acid sequence viewer.
MSAGRFNLSALAVRERSVTLFLIILISVAGLVAFFGLGRAEDPPFTVKQMTVITVWPGATAQEMQDQVAEPLEKRLQELKWYDRTETYTRPGIALITLSLQDQTPPSEVPEQFYQARKKLGDEAKNLPAGVSGPMMNDEFADVTFALFALKARGEPPRQLVRDAEALRQQLLHVSGVKKVNILGEQAERIYLSFSHDRLATLGLSPEAIFAALNSQNVLTAAGAIETRGGQIFIRLDGAFDRLQQIRDTPIIAGGRTLKLADVATVERGYEDPATFLIRHQGEPALLLGVVMREGWNGLALGKALDAETASINQNLPLGMSLTKVTDQSVNISAAVDEFMIKFFVALLVVMAVCFVSMGWRVGVVVAAAVPLTLAVVFVVMEATGKNFDRITLGSLILALGLLVDDAIIAIEMMVVKMEEGYDRLKASAYAWSHTAAPMLAGTLVTAVGFMPNGFAQSTAGEYASNVFWIVGIALIASWMVAVIFTPWLGVHLLPDRKPAAAGHAALYDTPRYQRFRRLLTRVIARKWRVAAGVVALFIVAILGMSVVKKQFFPTSDRPEVLVEVQLPYGSSISQTSAAAAKIEHWLQRQPEAKIVTSYIGQGAPRFYLAMAPELPDPSFAKLVVLTDGQGAREALKRRLREAVANGLAPEARVRVTQLVFGPYSPYPVAWRVMGPDPHALLDIAERVKSVLQASPLMRTVNTDWGSRVPVMHFSLNQDRLQASGLSSQSVAQQLQFLLSGIPITTVREDIRAVQVIGRAAGDIRLDPAKIADFTLVGSGGQRVPLSQIGDVSIRMEDPLLRRRDRTPTITVRGDVAENLQPPDVSTALMKPLQPIIDSLPPGYRIETAGSIEESGKATRAMVPLFPIMIALTLLIIILQVRSLSAMVMVFLTAPLGLIGVVPTLLLFNQPFGINALVGLIALSGILMRNTLILIGQIHHNQQAGLDPFHAVVEATVQRARPVLLTALAAILAFIPLTHSVFWGTFAYTLIGGTLGGTIMTLIFLPAMYAIWFRIRPENTVQQTELHLQR
Functional annotations
Enzyme classification and Gene Ontology terms linked to this protein.
5 GO
Subcellular localization
- Localization
- CytoplasmicMembrane
Gene Ontology (GO)
5- GO:0016020 A lipid bilayer along with all the proteins and protein complexes embedded in it and attached to it.
- GO:0022857 Enables the transfer of a substance, usually a specific substance or a group of related substances, from one side of a membrane to the other.
- GO:0055085 The process in which a solute is transported across a lipid bilayer, from one side of a membrane to the other.
- GO:0005886 The membrane surrounding a cell that separates the cell from its external environment. It consists of a phospholipid bilayer and associated proteins.
- GO:0042910 Enables the directed movement of a xenobiotic from one side of a membrane to the other. A xenobiotic is a compound foreign to the organism exposed to it. It may be synthesized by another organism (like ampicilin) or it can be a synthetic chemical.
Sequence domains and features
Domain and signature matches imported from InterPro and related databases.
72 records
Show feature table
| Start | End | DB | Term | Name |
|---|---|---|---|---|
| 886 | 908 | TMHMM | TMhelix | Region of a membrane-bound protein predicted to be embedded in the membrane. |
| 500 | 1009 | Gene3D | G3DSA:1.20.1640.10 | Multidrug efflux transporter AcrB transmembrane domain |
| 41 | 338 | Phobius | NON_CYTOPLASMIC_DOMAIN | Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region. |
| 144 | 329 | SUPERFAMILY | SSF82693 | Multidrug efflux transporter AcrB pore domain; PN1, PN2, PC1 and PC2 subdomains |
| 1 | 16 | Phobius | SIGNAL_PEPTIDE_N_REGION | N-terminal region of a signal peptide. |
| 912 | 934 | TMHMM | TMhelix | Region of a membrane-bound protein predicted to be embedded in the membrane. |
| 886 | 908 | Phobius | TRANSMEMBRANE | Region of a membrane-bound protein predicted to be embedded in the membrane. |
| 963 | 982 | Phobius | TRANSMEMBRANE | Region of a membrane-bound protein predicted to be embedded in the membrane. |
| 43 | 61 | PRINTS | PR00702 | Acriflavin resistance protein family signature |
| 43 | 61 | InterPro | IPR001036 | Acriflavin resistance protein |
| 442 | 465 | PRINTS | PR00702 | Acriflavin resistance protein family signature |
| 442 | 465 | InterPro | IPR001036 | Acriflavin resistance protein |
| 467 | 490 | PRINTS | PR00702 | Acriflavin resistance protein family signature |
| 467 | 490 | InterPro | IPR001036 | Acriflavin resistance protein |
| 389 | 413 | PRINTS | PR00702 | Acriflavin resistance protein family signature |
| 389 | 413 | InterPro | IPR001036 | Acriflavin resistance protein |
| 361 | 382 | PRINTS | PR00702 | Acriflavin resistance protein family signature |
| 361 | 382 | InterPro | IPR001036 | Acriflavin resistance protein |
| 1013 | 1030 | Phobius | CYTOPLASMIC_DOMAIN | Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm. |
| 466 | 488 | TMHMM | TMhelix | Region of a membrane-bound protein predicted to be embedded in the membrane. |
| 141 | 330 | Gene3D | G3DSA:3.30.70.1320 | Multidrug efflux transporter AcrB pore domain like |
| 795 | 1017 | SUPERFAMILY | SSF82866 | Multidrug efflux transporter AcrB transmembrane domain |
| 530 | 548 | TMHMM | TMhelix | Region of a membrane-bound protein predicted to be embedded in the membrane. |
| 45 | 808 | Gene3D | G3DSA:3.30.70.1430 | Multidrug efflux transporter AcrB pore domain |
| 490 | 527 | Phobius | CYTOPLASMIC_DOMAIN | Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm. |
| 909 | 913 | Phobius | NON_CYTOPLASMIC_DOMAIN | Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region. |
| 7 | 1022 | PANTHER | PTHR32063 | - |
| 7 | 1022 | InterPro | IPR001036 | Acriflavin resistance protein |
| 712 | 800 | Gene3D | G3DSA:3.30.2090.10 | Multidrug efflux transporter AcrB TolC docking domain; DN and DC subdomains |
| 712 | 800 | InterPro | IPR027463 | Multidrug efflux transporter AcrB TolC docking domain, DN/DC subdomains |
| 301 | 494 | SUPERFAMILY | SSF82866 | Multidrug efflux transporter AcrB transmembrane domain |
| 45 | 140 | SUPERFAMILY | SSF82693 | Multidrug efflux transporter AcrB pore domain; PN1, PN2, PC1 and PC2 subdomains |
| 983 | 987 | Phobius | NON_CYTOPLASMIC_DOMAIN | Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region. |
| 710 | 795 | SUPERFAMILY | SSF82714 | Multidrug efflux transporter AcrB TolC docking domain; DN and DC subdomains |
| 710 | 795 | InterPro | IPR027463 | Multidrug efflux transporter AcrB TolC docking domain, DN/DC subdomains |
| 528 | 548 | Phobius | TRANSMEMBRANE | Region of a membrane-bound protein predicted to be embedded in the membrane. |
| 991 | 1013 | TMHMM | TMhelix | Region of a membrane-bound protein predicted to be embedded in the membrane. |
| 191 | 271 | SUPERFAMILY | SSF82714 | Multidrug efflux transporter AcrB TolC docking domain; DN and DC subdomains |
| 191 | 271 | InterPro | IPR027463 | Multidrug efflux transporter AcrB TolC docking domain, DN/DC subdomains |
| 343 | 360 | TMHMM | TMhelix | Region of a membrane-bound protein predicted to be embedded in the membrane. |
| 862 | 879 | TMHMM | TMhelix | Region of a membrane-bound protein predicted to be embedded in the membrane. |
| 17 | 35 | Phobius | SIGNAL_PEPTIDE_H_REGION | Hydrophobic region of a signal peptide. |
| 1 | 40 | Phobius | SIGNAL_PEPTIDE | Signal peptide region |
| 436 | 455 | Phobius | TRANSMEMBRANE | Region of a membrane-bound protein predicted to be embedded in the membrane. |
| 561 | 662 | Gene3D | G3DSA:3.30.70.1430 | Multidrug efflux transporter AcrB pore domain |
| 663 | 862 | Gene3D | G3DSA:3.30.70.1440 | Multidrug efflux transporter AcrB pore domain |
| 339 | 356 | Phobius | TRANSMEMBRANE | Region of a membrane-bound protein predicted to be embedded in the membrane. |
| 429 | 451 | TMHMM | TMhelix | Region of a membrane-bound protein predicted to be embedded in the membrane. |
| 914 | 935 | Phobius | TRANSMEMBRANE | Region of a membrane-bound protein predicted to be embedded in the membrane. |
| 416 | 435 | Phobius | CYTOPLASMIC_DOMAIN | Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm. |
| 20 | 37 | TMHMM | TMhelix | Region of a membrane-bound protein predicted to be embedded in the membrane. |
| 362 | 384 | TMHMM | TMhelix | Region of a membrane-bound protein predicted to be embedded in the membrane. |
| 936 | 962 | Phobius | CYTOPLASMIC_DOMAIN | Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm. |
| 394 | 416 | TMHMM | TMhelix | Region of a membrane-bound protein predicted to be embedded in the membrane. |
| 467 | 489 | Phobius | TRANSMEMBRANE | Region of a membrane-bound protein predicted to be embedded in the membrane. |
| 357 | 362 | Phobius | CYTOPLASMIC_DOMAIN | Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm. |
| 549 | 860 | Phobius | NON_CYTOPLASMIC_DOMAIN | Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region. |
| 988 | 1012 | Phobius | TRANSMEMBRANE | Region of a membrane-bound protein predicted to be embedded in the membrane. |
| 185 | 277 | Gene3D | G3DSA:3.30.2090.10 | Multidrug efflux transporter AcrB TolC docking domain; DN and DC subdomains |
| 185 | 277 | InterPro | IPR027463 | Multidrug efflux transporter AcrB TolC docking domain, DN/DC subdomains |
| 456 | 466 | Phobius | NON_CYTOPLASMIC_DOMAIN | Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region. |
| 36 | 40 | Phobius | SIGNAL_PEPTIDE_C_REGION | C-terminal region of a signal peptide. |
| 18 | 499 | Gene3D | G3DSA:1.20.1640.10 | Multidrug efflux transporter AcrB transmembrane domain |
| 880 | 885 | Phobius | CYTOPLASMIC_DOMAIN | Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm. |
| 382 | 392 | Phobius | NON_CYTOPLASMIC_DOMAIN | Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region. |
| 393 | 415 | Phobius | TRANSMEMBRANE | Region of a membrane-bound protein predicted to be embedded in the membrane. |
| 861 | 879 | Phobius | TRANSMEMBRANE | Region of a membrane-bound protein predicted to be embedded in the membrane. |
| 363 | 381 | Phobius | TRANSMEMBRANE | Region of a membrane-bound protein predicted to be embedded in the membrane. |
| 9 | 1011 | Pfam | PF00873 | AcrB/AcrD/AcrF family |
| 9 | 1011 | InterPro | IPR001036 | Acriflavin resistance protein |
| 964 | 986 | TMHMM | TMhelix | Region of a membrane-bound protein predicted to be embedded in the membrane. |
| 557 | 606 | SUPERFAMILY | SSF82693 | Multidrug efflux transporter AcrB pore domain; PN1, PN2, PC1 and PC2 subdomains |
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
0.944
Surrounding area
Pocket 2
P2Rank #2
0.689
Surrounding area
Pocket 3
P2Rank #3
0.671
Likely same site as FPocket 7
3.3 Å
28 shared residues
88% of smaller site
Show in viewer
Surrounding area
Pocket 4
P2Rank #4
0.54
Likely same site as FPocket 16
3.3 Å
11 shared residues
85% of smaller site
Show in viewer
Surrounding area
Pocket 5
P2Rank #5
0.343
Surrounding area
Binding pockets · FPocket
Druggability (FPocket): high ≥ 0.7 · medium 0.4–0.69 · low < 0.4
Pocket 1
FPocket #47
0.718
Surrounding area
Pocket 2
FPocket #16
0.599
Likely same site as P2Rank 4
3.3 Å
11 shared residues
85% of smaller site
Show in viewer
Surrounding area
Pocket 3
FPocket #7
0.312
Unusual size
Likely same site as P2Rank 3
3.3 Å
28 shared residues
88% of smaller site
Show in viewer
Surrounding area
Binding pockets · P2Rank
Druggability (P2Rank): high ≥ 0.5 · medium 0.2–0.49 · low < 0.2
Pocket 1
P2Rank #1
0.942
Likely same site as FPocket 1
5.1 Å
29 shared residues
81% of smaller site
Show in viewer
Surrounding area
Pocket 2
P2Rank #2
0.688
Surrounding area
Pocket 3
P2Rank #3
0.65
Surrounding area
Pocket 4
P2Rank #4
0.517
Surrounding area
Pocket 5
P2Rank #5
0.304
Surrounding area
Binding pockets · FPocket
Druggability (FPocket): high ≥ 0.7 · medium 0.4–0.69 · low < 0.4
Pocket 1
FPocket #56
0.722
Surrounding area
Pocket 2
FPocket #1
0.224
Unusual size
Likely same site as P2Rank 1
5.1 Å
29 shared residues
81% of smaller site
Show in viewer
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_A0A0H3GU53
|
AlphaFold DB | — | — | full sequence | — | Viewing |
|
ColabFold
KP13_04638
|
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.
136 records
Chemistry signal
Structural and bioactivity evidence are both available for this target.
Direct evidence
0
same-protein records
Transferred evidence
86
records from similar proteins
Structural ligands
33
0 loaded crystals
Measured bioactivity
53
direct and transferred ChEMBL records
Proposed compounds
50
similarity-based ZINC candidates
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.
| Ligand | Source crystal | UniProt (homolog) | MW · LogP · TPSA | Lipinski | PAINS | SMILES |
|---|---|---|---|---|---|---|
| 3PE RCSB PDB | Q2FD94 | 748.1 Da LogP 12.06 TPSA 134.4 | 2 viol. | ✓ Clean |
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC…
|
|
| 3YI RCSB PDB | P31224 | 725.8 Da LogP 4.57 TPSA 218.4 | 3 viol. | Alert |
Cc1c(c2c3c4c1O[C@@](C4=O)(O/C=C/[C@@H]([C@H]([C…
|
|
| 5QF RCSB PDB | P31224 | 526.7 Da LogP 3.92 TPSA 80.1 | 1 viol. | ✓ Clean |
CC1(Cc2c(c(nc(c2C#N)SCCc3ccc(c(c3)OC)OC)N4CCN(C…
|
|
| 8K6 RCSB PDB | P31224 | 254.5 Da LogP 7.27 TPSA 0.0 | 1 viol. | ✓ Clean |
CCCCCCCCCCCCCCCCCC
|
|
| AIC RCSB PDB | P31224 | 349.4 Da LogP 0.32 TPSA 112.7 | ✓ Ro5 | ✓ Clean |
CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](…
|
|
| AV0 RCSB PDB | P52002 | 1005.2 Da LogP -1.68 TPSA 357.1 | 3 viol. | ✓ Clean |
CCCCCCCCCCC(CCCCCCCCCC)(CO[C@H]1[C@@H]([C@H]([C…
|
|
| C14 RCSB PDB | P31224 | 198.4 Da LogP 5.71 TPSA 0.0 | 1 viol. | ✓ Clean |
CCCCCCCCCCCCCC
|
|
| D10 RCSB PDB | P31224 | 142.3 Da LogP 4.15 TPSA 0.0 | ✓ Ro5 | ✓ Clean |
CCCCCCCCCC
|
|
| D12 RCSB PDB | P31224 | 170.3 Da LogP 4.93 TPSA 0.0 | ✓ Ro5 | ✓ Clean |
CCCCCCCCCCCC
|
|
| DD9 RCSB PDB | P31224 | 128.3 Da LogP 3.76 TPSA 0.0 | ✓ Ro5 | ✓ Clean |
CCCCCCCCC
|
|
| DDQ RCSB PDB | P31224 | 201.4 Da LogP 3.70 TPSA 23.1 | ✓ Ro5 | ✓ Clean |
CCCCCCCCCC[N+](C)(C)[O-]
|
|
| DDR RCSB PDB | P31224 | 400.6 Da LogP 5.72 TPSA 72.8 | 1 viol. | ✓ Clean |
CCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCC
|
|
| DM2 RCSB PDB | P31224 | 543.5 Da LogP 0.00 TPSA 206.1 | 3 viol. | Alert |
C[C@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2C[C@@](Cc3…
|
|
| ERY RCSB PDB | P31224 | 733.9 Da LogP 1.79 TPSA 193.9 | 2 viol. | ✓ Clean |
CC[C@@H]1[C@@]([C@@H]([C@H](C(=O)[C@@H](C[C@@](…
|
|
| ET RCSB PDB | Q2FD70 | 314.4 Da LogP 4.13 TPSA 55.9 | ✓ Ro5 | Alert |
CC[n+]1c2cc(ccc2c3ccc(cc3c1c4ccccc4)N)N
|
|
| ETE RCSB PDB | P31224 | 208.3 Da LogP -0.33 TPSA 57.2 | ✓ Ro5 | ✓ Clean |
COCCOCCOCCOCCO
|
|
| FUA RCSB PDB | P31224 | 516.7 Da LogP 5.67 TPSA 104.1 | 2 viol. | ✓ Clean |
C[C@H]1[C@@H]2CC[C@]3([C@H]([C@]2(CC[C@H]1O)C)[…
|
|
| HEX RCSB PDB | P31224 | 86.2 Da LogP 2.59 TPSA 0.0 | ✓ Ro5 | ✓ Clean |
CCCCCC
|
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| LMT RCSB PDB | P52002 | 510.6 Da LogP -0.45 TPSA 178.5 | 3 viol. | ✓ Clean |
CCCCCCCCCCCCO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1…
|
|
| LMU RCSB PDB | P31224 | 510.6 Da LogP -0.45 TPSA 178.5 | 3 viol. | ✓ Clean |
CCCCCCCCCCCCO[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O…
|
|
| LPX RCSB PDB | P31224 | 453.6 Da LogP 4.46 TPSA 128.3 | ✓ Ro5 | ✓ Clean |
CCCCCCCCCCCCCCCC(=O)OC[C@@H](CO[P@](=O)(O)OCCN)O
|
|
| MIY RCSB PDB | P31224 | 457.5 Da LogP 0.19 TPSA 164.6 | ✓ Ro5 | ✓ Clean |
CN(C)c1ccc(c2c1C[C@H]3C[C@H]4[C@@H](C(=C(C(=O)[…
|
|
| MYS RCSB PDB | P31224 | 212.4 Da LogP 6.10 TPSA 0.0 | 1 viol. | ✓ Clean |
CCCCCCCCCCCCCCC
|
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| OCT RCSB PDB | P31224 | 114.2 Da LogP 3.37 TPSA 0.0 | ✓ Ro5 | ✓ Clean |
CCCCCCCC
|
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| P3G RCSB PDB | P31224 | 250.3 Da LogP 1.11 TPSA 46.2 | ✓ Ro5 | ✓ Clean |
CCOCCOCCOCCOCCOCC
|
|
| P9D RCSB PDB | P52002 | 693.8 Da LogP 0.91 TPSA 212.5 | 2 viol. | ✓ Clean |
CC(C)(C)c1csc(n1)NC(=O)C2=CC3=NC(=C(C(=O)N3C=C2…
|
|
| PTY RCSB PDB | Q2FD70 | 734.1 Da LogP 11.67 TPSA 134.4 | 2 viol. | ✓ Clean |
CCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC…
|
|
| PUY RCSB PDB | P31224 | 471.5 Da LogP -0.79 TPSA 160.9 | 1 viol. | ✓ Clean |
CN(C)c1c2c(ncn1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H]…
|
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| R16 RCSB PDB | P31224 | 226.4 Da LogP 6.49 TPSA 0.0 | 1 viol. | ✓ Clean |
CCCCCCCCCCCCCCCC
|
|
| RBT RCSB PDB | P31224 | 847.0 Da LogP 4.62 TPSA 205.5 | 2 viol. | Alert |
Cc1c(c2c3c4c1O[C@@](C4=O)(O\C=C\[C@@H]([C@H]([C…
|
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| RFP RCSB PDB | P31224 | 823.0 Da LogP 4.34 TPSA 220.1 | 3 viol. | Alert |
Cc1c(c2c3c4c1O[C@@](C4=O)(O\C=C\[C@@H]([C@H]([C…
|
|
| XPE RCSB PDB | P31224 | 458.5 Da LogP -0.88 TPSA 123.5 | 1 viol. | ✓ Clean |
C(COCCOCCOCCOCCOCCOCCOCCOCCOCCO)O
|
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| YQM RCSB PDB | Q2FD94 | 558.6 Da LogP 0.14 TPSA 193.7 | 2 viol. | ✓ Clean |
CN(C)[C@H]1[C@@H]2C[C@@H]3Cc4c(cc(c(c4C(=C3C(=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 |
|---|---|---|---|---|---|---|
| CHEMBL1213376 ChEMBL | P31224 | — | 406.0 Da LogP 4.01 TPSA 46.1 | ✓ Ro5 | ✓ Clean |
COc1ccc(CCN2CN=C(SCc3ccc(Cl)cc3)NC2)cc1OC
|
| CHEMBL313972 ChEMBL | P31224 | — | 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
|
| CHEMBL392589 ChEMBL | P31224 | — | 276.8 Da LogP 4.32 TPSA 40.5 | ✓ Ro5 | Alert |
Oc1ccc(CCCCc2ccc(Cl)cc2)cc1O
|
| CHEMBL4435985 ChEMBL | P31224 | — | 317.3 Da LogP 3.64 TPSA 46.6 | ✓ Ro5 | ✓ Clean |
COc1cccc2cc3c(cc12)C(=O)N(Cc1ccccc1)C3=O
|
| CHEMBL4448763 ChEMBL | P31224 | — | 337.8 Da LogP 4.30 TPSA 46.6 | ✓ Ro5 | ✓ Clean |
COc1cccc2cc3c(cc12)C(=O)N(c1ccccc1Cl)C3=O
|
| CHEMBL4464070 ChEMBL | P31224 | — | 347.4 Da LogP 3.65 TPSA 55.8 | ✓ Ro5 | ✓ Clean |
COc1ccc(CN2C(=O)c3cc4cccc(OC)c4cc3C2=O)cc1
|
| CHEMBL4476569 ChEMBL | P31224 | — | 283.3 Da LogP 3.24 TPSA 46.6 | ✓ Ro5 | ✓ Clean |
COc1cccc2cc3c(cc12)C(=O)N(C(C)(C)C)C3=O
|
| CHEMBL4516452 ChEMBL | P31224 | — | 269.3 Da LogP 2.85 TPSA 46.6 | ✓ Ro5 | ✓ Clean |
COc1cccc2cc3c(cc12)C(=O)N(C(C)C)C3=O
|
| CHEMBL4548290 ChEMBL | P31224 | — | 297.4 Da LogP 3.63 TPSA 46.6 | ✓ Ro5 | ✓ Clean |
CCCCCN1C(=O)c2cc3cccc(OC)c3cc2C1=O
|
| CHEMBL4560938 ChEMBL | P31224 | — | 347.4 Da LogP 3.65 TPSA 55.8 | ✓ Ro5 | ✓ Clean |
COc1ccccc1CN1C(=O)c2cc3cccc(OC)c3cc2C1=O
|
| CHEMBL4582016 ChEMBL | P31224 | — | 331.4 Da LogP 4.21 TPSA 46.6 | ✓ Ro5 | ✓ Clean |
CCc1ccccc1N1C(=O)c2cc3cccc(OC)c3cc2C1=O
|
| CHEMBL4593858 ChEMBL | P31224 | — | 241.2 Da LogP 2.07 TPSA 46.6 | ✓ Ro5 | ✓ Clean |
COc1cccc2cc3c(cc12)C(=O)N(C)C3=O
|
| CHEMBL4739934 ChEMBL | P31224 | — | 445.5 Da LogP 4.47 TPSA 105.2 | ✓ Ro5 | ✓ Clean |
CC1(C)CCc2c(Cn3cnnn3)cc3c(OCc4ccc([N+](=O)[O-])…
|
| CHEMBL4740029 ChEMBL | P31224 | — | 500.6 Da LogP 5.12 TPSA 77.1 | 2 viol. | ✓ Clean |
C=CC(=O)Nc1ccc(COc2cccc3c4c(c(C(=O)N5CCOCC5)cc2…
|
| CHEMBL4740685 ChEMBL | P31224 | — | 528.5 Da LogP 7.08 TPSA 48.0 | 2 viol. | ✓ Clean |
CC1CN(C(=O)c2cc3c(OCc4c(Cl)cccc4Cl)cccc3c3c2CCC…
|
| CHEMBL4741175 ChEMBL | P31224 | — | 289.3 Da LogP 1.48 TPSA 110.0 | ✓ Ro5 | Alert |
O=C(NCCc1ccc(O)c(O)c1)c1ccc(O)c(O)c1
|
| CHEMBL4741889 ChEMBL | P31224 | — | 499.5 Da LogP 6.01 TPSA 48.0 | 1 viol. | ✓ Clean |
CC1(C)CCc2c(C(=O)N3CCOCC3)cc3c(OCc4ccc(C(F)(F)F…
|
| CHEMBL4742045 ChEMBL | P31224 | — | 271.3 Da LogP 2.38 TPSA 69.6 | ✓ Ro5 | Alert |
Cc1ccc(C(=O)NCCc2ccc(O)c(O)c2)cc1
|
| CHEMBL4743452 ChEMBL | P31224 | — | 400.5 Da LogP 4.56 TPSA 62.1 | ✓ Ro5 | ✓ Clean |
CC1(C)CCc2c(Cn3cnnn3)cc3c(OCc4ccccc4)cccc3c2O1
|
| CHEMBL4743702 ChEMBL | P31224 | — | 305.3 Da LogP 1.19 TPSA 130.2 | 1 viol. | Alert |
O=C(NCCc1ccc(O)c(O)c1)c1cc(O)c(O)c(O)c1
|
| CHEMBL4744180 ChEMBL | P31224 | — | 400.5 Da LogP 5.88 TPSA 57.4 | 1 viol. | ✓ Clean |
Cc1ccc(COc2cccc3c4c(c(-c5nnco5)cc23)CCC(C)(C)O4…
|
| CHEMBL4745847 ChEMBL | P31224 | — | 469.5 Da LogP 4.68 TPSA 91.2 | ✓ Ro5 | ✓ Clean |
C=CC(=O)Nc1ccc(COc2cccc3c4c(c(Cn5cnnn5)cc23)CCC…
|
| CHEMBL4746860 ChEMBL | P31224 | — | 457.5 Da LogP 3.92 TPSA 91.2 | ✓ Ro5 | ✓ Clean |
CNC(=O)c1ccc(COc2cccc3c4c(c(Cn5cnnn5)cc23)CCC(C…
|
| CHEMBL4747765 ChEMBL | P31224 | — | 392.5 Da LogP 5.23 TPSA 65.0 | 1 viol. | ✓ Clean |
COc1cccc(COc2cccc3c4c(c(C(=O)O)cc23)CCC(C)(C)O4…
|
| CHEMBL4749228 ChEMBL | P31224 | — | 386.5 Da LogP 5.57 TPSA 57.4 | 1 viol. | ✓ Clean |
CC1(C)CCc2c(-c3nnco3)cc3c(OCc4ccccc4)cccc3c2O1
|
| CHEMBL4749653 ChEMBL | P31224 | — | 400.5 Da LogP 5.88 TPSA 57.4 | 1 viol. | ✓ Clean |
Cc1ccccc1COc1cccc2c3c(c(-c4nnco4)cc12)CCC(C)(C)…
|
| CHEMBL4749928 ChEMBL | P31224 | — | 431.5 Da LogP 4.99 TPSA 48.0 | ✓ Ro5 | ✓ Clean |
CC1(C)CCc2c(C(=O)N3CCOCC3)cc3c(OCc4ccccc4)cccc3…
|
| CHEMBL4750285 ChEMBL | P31224 | — | 258.3 Da LogP 3.37 TPSA 60.7 | ✓ Ro5 | Alert |
Oc1ccc(CCCCc2ccccc2O)cc1O
|
| CHEMBL4751565 ChEMBL | P31224 | — | 411.5 Da LogP 5.44 TPSA 81.2 | 1 viol. | ✓ Clean |
CC1(C)CCc2c(-c3nnco3)cc3c(OCc4ccc(C#N)cc4)cccc3…
|
| CHEMBL4751754 ChEMBL | P31224 | — | 290.3 Da LogP 2.78 TPSA 101.2 | ✓ Ro5 | Alert |
Oc1ccc(CCCCc2cc(O)c(O)c(O)c2)cc1O
|
| CHEMBL4752288 ChEMBL | P31224 | — | 404.4 Da LogP 5.71 TPSA 57.4 | 1 viol. | ✓ Clean |
CC1(C)CCc2c(-c3nnco3)cc3c(OCc4ccc(F)cc4)cccc3c2…
|
| CHEMBL4752560 ChEMBL | P31224 | — | 484.5 Da LogP 5.46 TPSA 71.3 | 1 viol. | ✓ Clean |
CC1(C)CCc2c(Cn3cnnn3)cc3c(OCc4ccc(OC(F)(F)F)cc4…
|
| CHEMBL4752573 ChEMBL | P31224 | — | 431.4 Da LogP 5.48 TPSA 100.5 | 1 viol. | ✓ Clean |
CC1(C)CCc2c(-c3nnco3)cc3c(OCc4ccc([N+](=O)[O-])…
|
| CHEMBL4754723 ChEMBL | P31224 | — | 366.5 Da LogP 6.56 TPSA 40.5 | 1 viol. | Alert |
Oc1ccc(CCCCc2cc3cccc4ccc5cccc2c5c43)cc1O
|
| CHEMBL4754781 ChEMBL | P31224 | — | 287.3 Da LogP 1.23 TPSA 121.6 | ✓ Ro5 | Alert |
Nc1cc(N)cc(C(=O)NCCc2ccc(O)c(O)c2)c1
|
| CHEMBL4755756 ChEMBL | P31224 | — | 362.4 Da LogP 5.22 TPSA 55.8 | 1 viol. | ✓ Clean |
CC1(C)CCc2c(C(=O)O)cc3c(OCc4ccccc4)cccc3c2O1
|
| CHEMBL4756002 ChEMBL | P31224 | — | 321.2 Da LogP 4.43 TPSA 40.5 | ✓ Ro5 | Alert |
Oc1ccc(CCCCc2ccc(Br)cc2)cc1O
|
| CHEMBL4761026 ChEMBL | P31224 | — | 272.3 Da LogP 1.65 TPSA 95.6 | ✓ Ro5 | Alert |
Nc1ccccc1C(=O)NCCc1ccc(O)c(O)c1
|
| CHEMBL4763458 ChEMBL | P31224 | — | 260.3 Da LogP 2.68 TPSA 80.9 | ✓ Ro5 | Alert |
Oc1ccc(CCCc2ccc(O)c(O)c2)cc1O
|
| CHEMBL4763478 ChEMBL | P31224 | — | 303.4 Da LogP 3.34 TPSA 47.6 | ✓ Ro5 | ✓ Clean |
CC1(C)CC(=O)c2ccc(OCCNC3CCCC3)cc2O1
|
| CHEMBL4777095 ChEMBL | P31224 | — | 316.4 Da LogP 4.24 TPSA 80.9 | ✓ Ro5 | Alert |
Oc1ccc(CCCCCCCc2ccc(O)c(O)c2)cc1O
|
| CHEMBL4780061 ChEMBL | P31224 | — | 416.5 Da LogP 5.58 TPSA 66.6 | 1 viol. | ✓ Clean |
COc1cccc(COc2cccc3c4c(c(-c5nnco5)cc23)CCC(C)(C)…
|
| CHEMBL4787586 ChEMBL | P31224 | — | 461.6 Da LogP 5.00 TPSA 57.2 | 1 viol. | ✓ Clean |
COc1cccc(COc2cccc3c4c(c(C(=O)N5CCOCC5)cc23)CCC(…
|
| CHEMBL4788236 ChEMBL | P31224 | — | 302.4 Da LogP 3.85 TPSA 80.9 | ✓ Ro5 | Alert |
Oc1ccc(CCCCCCc2ccc(O)c(O)c2)cc1O
|
| CHEMBL4790246 ChEMBL | P31224 | — | 288.3 Da LogP 3.46 TPSA 80.9 | ✓ Ro5 | Alert |
Oc1ccc(CCCCCc2ccc(O)c(O)c2)cc1O
|
| CHEMBL4796256 ChEMBL | P31224 | — | 418.4 Da LogP 4.34 TPSA 88.4 | ✓ Ro5 | ✓ Clean |
CC1(C)CC(=O)c2ccc(OCC(=O)Nc3ccc(C#N)c(C(F)(F)F)…
|
| CHEMBL4796632 ChEMBL | P31224 | — | 538.5 Da LogP 6.53 TPSA 48.0 | 2 viol. | ✓ Clean |
CC1CN(C(=O)c2cc3c(OCc4ccc(Br)cc4)cccc3c3c2CCC(C…
|
| CHEMBL4799614 ChEMBL | P31224 | — | 272.3 Da LogP 1.65 TPSA 95.6 | ✓ Ro5 | Alert |
Nc1ccc(C(=O)NCCc2ccc(O)c(O)c2)cc1
|
| CHEMBL4799913 ChEMBL | P31224 | — | 277.4 Da LogP 2.81 TPSA 47.6 | ✓ Ro5 | ✓ Clean |
CC(C)NCCOc1ccc2c(c1)OC(C)(C)CC2=O
|
| CHEMBL5393915 ChEMBL | P31224 | — | 506.7 Da LogP 5.56 TPSA 74.0 | 2 viol. | ✓ Clean |
CC1(C)CCc2c(C(=O)N3CCOCC3)cc3c(OCCCSc4ccc(N)cc4…
|
| CHEMBL5406496 ChEMBL | P31224 | — | 529.7 Da LogP 4.62 TPSA 54.5 | 1 viol. | ✓ Clean |
CC1(C)CCc2c(C(=O)N3CCOCC3)cc3c(OCCN4CCN(c5ccccc…
|
| CHEMBL5429556 ChEMBL | P31224 | — | 505.6 Da LogP 5.27 TPSA 66.5 | 2 viol. | ✓ Clean |
COc1ccc(OCCCOc2cccc3c4c(c(C(=O)N5CCOCC5)cc23)CC…
|
| CHEMBL5439886 ChEMBL | P31224 | — | 519.6 Da LogP 4.96 TPSA 94.5 | 1 viol. | ✓ Clean |
CC1(C)CCc2c(C(=O)N3CCOCC3)cc3c(OCCCOc4cccc(C(=O…
|
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 |
|---|---|---|---|---|---|
| ZINC102190506 ZINC | 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…
|
| ZINC12342 ZINC | 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
|
| ZINC12501520 ZINC | 1.000 | 458.5 Da LogP -0.88 TPSA 123.5 | 1 viol. | ✓ Clean |
OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO
|
| ZINC13704471 ZINC | 1.000 | 349.4 Da LogP 0.32 TPSA 112.7 | ✓ Ro5 | ✓ Clean |
CC1(C)S[C@H]2[C@H](NC(=O)[C@@H](N)c3ccccc3)C(=O…
|
| ZINC1580161 ZINC | 1.000 | 208.3 Da LogP -0.33 TPSA 57.2 | ✓ Ro5 | ✓ Clean |
COCCOCCOCCOCCO
|
| ZINC16052118 ZINC | 1.000 | 340.4 Da LogP -0.28 TPSA 84.8 | ✓ Ro5 | ✓ Clean |
COCCOCCOCCOCCOCCOCCOCCO
|
| ZINC16052257 ZINC | 1.000 | 384.5 Da LogP -0.26 TPSA 94.1 | ✓ Ro5 | ✓ Clean |
COCCOCCOCCOCCOCCOCCOCCOCCO
|
| ZINC1607283 ZINC | 1.000 | 349.4 Da LogP 0.32 TPSA 112.7 | ✓ Ro5 | ✓ Clean |
CC1(C)S[C@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)…
|
| ZINC1849937 ZINC | 1.000 | 201.4 Da LogP 3.70 TPSA 23.1 | ✓ Ro5 | ✓ Clean |
CCCCCCCCCC[N+](C)(C)[O-]
|
| ZINC2008702 ZINC | 1.000 | 243.4 Da LogP 4.87 TPSA 23.1 | ✓ Ro5 | ✓ Clean |
CCCCCCCCCCCCC[N+](C)(C)[O-]
|
| ZINC2039372 ZINC | 1.000 | 229.4 Da LogP 4.48 TPSA 23.1 | ✓ Ro5 | ✓ Clean |
CCCCCCCCCCCC[N+](C)(C)[O-]
|
| ZINC239222141 ZINC | 1.000 | 733.9 Da LogP 1.79 TPSA 193.9 | 2 viol. | ✓ Clean |
CC[C@@H]1OC(=O)[C@H](C)[C@H](O[C@@H]2C[C@](C)(O…
|
| ZINC239222142 ZINC | 1.000 | 733.9 Da LogP 1.79 TPSA 193.9 | 2 viol. | ✓ Clean |
CC[C@@H]1OC(=O)[C@H](C)[C@H](O[C@@H]2C[C@](C)(O…
|
| ZINC239415425 ZINC | 1.000 | 733.9 Da LogP 1.79 TPSA 193.9 | 2 viol. | ✓ Clean |
CC[C@@H]1OC(=O)[C@H](C)[C@H](O[C@@H]2C[C@](C)(O…
|
| ZINC239415426 ZINC | 1.000 | 733.9 Da LogP 1.79 TPSA 193.9 | 2 viol. | ✓ Clean |
CC[C@@H]1OC(=O)[C@H](C)[C@H](O[C@@H]2C[C@](C)(O…
|
| ZINC2516963 ZINC | 1.000 | 215.4 Da LogP 4.09 TPSA 23.1 | ✓ Ro5 | ✓ Clean |
CCCCCCCCCCC[N+](C)(C)[O-]
|
| ZINC2568903 ZINC | 1.000 | 349.4 Da LogP 0.32 TPSA 112.7 | ✓ Ro5 | ✓ Clean |
CC1(C)S[C@@H]2[C@@H](NC(=O)[C@H](N)c3ccccc3)C(=…
|
| ZINC34317654 ZINC | 1.000 | 472.6 Da LogP -0.23 TPSA 112.5 | 1 viol. | ✓ Clean |
COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO
|
| ZINC3649954 ZINC | 1.000 | 349.4 Da LogP 0.32 TPSA 112.7 | ✓ Ro5 | ✓ Clean |
CC1(C)S[C@@H]2[C@@H](NC(=O)[C@@H](N)c3ccccc3)C(…
|
| ZINC3830217 ZINC | 1.000 | 349.4 Da LogP 0.32 TPSA 112.7 | ✓ Ro5 | ✓ Clean |
CC1(C)S[C@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)…
|
| ZINC3830218 ZINC | 1.000 | 349.4 Da LogP 0.32 TPSA 112.7 | ✓ Ro5 | ✓ Clean |
CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O…
|
| ZINC3830219 ZINC | 1.000 | 349.4 Da LogP 0.32 TPSA 112.7 | ✓ Ro5 | ✓ Clean |
CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O…
|
| ZINC3874716 ZINC | 1.000 | 414.5 Da LogP -0.90 TPSA 114.3 | ✓ Ro5 | ✓ Clean |
OCCOCCOCCOCCOCCOCCOCCOCCOCCO
|
| ZINC4062610 ZINC | 1.000 | 349.4 Da LogP 0.32 TPSA 112.7 | ✓ Ro5 | ✓ Clean |
CC1(C)S[C@@H]2[C@H](NC(=O)[C@@H](N)c3ccccc3)C(=…
|
| ZINC4283769 ZINC | 1.000 | 238.3 Da LogP -0.96 TPSA 77.4 | ✓ Ro5 | ✓ Clean |
OCCOCCOCCOCCOCCO
|
| ZINC44076059 ZINC | 1.000 | 428.5 Da LogP -0.24 TPSA 103.3 | ✓ Ro5 | ✓ Clean |
COCCOCCOCCOCCOCCOCCOCCOCCOCCO
|
| ZINC4521548 ZINC | 1.000 | 282.3 Da LogP -0.95 TPSA 86.6 | ✓ Ro5 | ✓ Clean |
OCCOCCOCCOCCOCCOCCO
|
| ZINC4523361 ZINC | 1.000 | 349.4 Da LogP 0.32 TPSA 112.7 | ✓ Ro5 | ✓ Clean |
CC1(C)S[C@H]2[C@@H](NC(=O)[C@@H](N)c3ccccc3)C(=…
|
| ZINC5178829 ZINC | 1.000 | 326.4 Da LogP -0.93 TPSA 95.8 | ✓ Ro5 | ✓ Clean |
OCCOCCOCCOCCOCCOCCOCCO
|
| ZINC5178830 ZINC | 1.000 | 370.4 Da LogP -0.91 TPSA 105.1 | ✓ Ro5 | ✓ Clean |
OCCOCCOCCOCCOCCOCCOCCOCCO
|
| ZINC5210101 ZINC | 1.000 | 252.3 Da LogP -0.31 TPSA 66.4 | ✓ Ro5 | ✓ Clean |
COCCOCCOCCOCCOCCO
|
| ZINC53147178 ZINC | 1.000 | 471.5 Da LogP -0.79 TPSA 160.9 | 1 viol. | ✓ Clean |
COc1ccc(C[C@@H](N)C(=O)N[C@@H]2[C@@H](CO)O[C@@H…
|
| ZINC53147179 ZINC | 1.000 | 471.5 Da LogP -0.79 TPSA 160.9 | 1 viol. | ✓ Clean |
COc1ccc(C[C@H](N)C(=O)N[C@@H]2[C@@H](CO)O[C@@H]…
|
| ZINC5351406 ZINC | 1.000 | 406.0 Da LogP 4.01 TPSA 46.1 | ✓ Ro5 | ✓ Clean |
COc1ccc(CCN2CN=C(SCc3ccc(Cl)cc3)NC2)cc1OC
|
| ZINC5497159 ZINC | 1.000 | 349.4 Da LogP 0.32 TPSA 112.7 | ✓ Ro5 | ✓ Clean |
CC1(C)S[C@@H]2[C@H](NC(=O)[C@@H](N)c3ccccc3)C(=…
|
| ZINC56472 ZINC | 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 ZINC | 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
|
| ZINC5859031 ZINC | 1.000 | 294.4 Da LogP 1.13 TPSA 55.4 | ✓ Ro5 | ✓ Clean |
CCOCCOCCOCCOCCOCCOCC
|
| ZINC58994963 ZINC | 1.000 | 471.5 Da LogP -0.79 TPSA 160.9 | 1 viol. | ✓ Clean |
COc1ccc(C[C@@H](N)C(=O)N[C@@H]2[C@H](CO)O[C@@H]…
|
| ZINC59065899 ZINC | 1.000 | 471.5 Da LogP -0.79 TPSA 160.9 | 1 viol. | ✓ Clean |
COc1ccc(C[C@@H](N)C(=O)N[C@@H]2[C@H](O)[C@@H](n…
|
| ZINC59817042 ZINC | 1.000 | 471.5 Da LogP -0.79 TPSA 160.9 | 1 viol. | ✓ Clean |
COc1ccc(C[C@@H](N)C(=O)N[C@@H]2[C@H](CO)O[C@H](…
|
| ZINC59817043 ZINC | 1.000 | 471.5 Da LogP -0.79 TPSA 160.9 | 1 viol. | ✓ Clean |
COc1ccc(C[C@@H](N)C(=O)N[C@H]2[C@H](O)[C@@H](n3…
|
| ZINC59817045 ZINC | 1.000 | 471.5 Da LogP -0.79 TPSA 160.9 | 1 viol. | ✓ Clean |
COc1ccc(C[C@@H](N)C(=O)N[C@H]2[C@H](O)[C@H](n3c…
|
| ZINC5997860 ZINC | 1.000 | 296.4 Da LogP -0.29 TPSA 75.6 | ✓ Ro5 | ✓ Clean |
COCCOCCOCCOCCOCCOCCO
|
| ZINC61389312 ZINC | 1.000 | 471.5 Da LogP -0.79 TPSA 160.9 | 1 viol. | ✓ Clean |
COc1ccc(C[C@H](N)C(=O)N[C@@H]2[C@@H](CO)O[C@H](…
|
| ZINC71789712 ZINC | 1.000 | 471.5 Da LogP -0.79 TPSA 160.9 | 1 viol. | ✓ Clean |
COc1ccc(C[C@@H](N)C(=O)N[C@@H]2[C@@H](CO)O[C@H]…
|
| ZINC73333306 ZINC | 1.000 | 471.5 Da LogP -0.79 TPSA 160.9 | 1 viol. | ✓ Clean |
COc1ccc(C[C@H](N)C(=O)N[C@@H]2[C@H](CO)O[C@H](n…
|
| ZINC73333309 ZINC | 1.000 | 471.5 Da LogP -0.79 TPSA 160.9 | 1 viol. | ✓ Clean |
COc1ccc(C[C@H](N)C(=O)N[C@@H]2[C@H](CO)O[C@@H](…
|
| ZINC73333313 ZINC | 1.000 | 471.5 Da LogP -0.79 TPSA 160.9 | 1 viol. | ✓ Clean |
COc1ccc(C[C@H](N)C(=O)N[C@H]2[C@H](O)[C@@H](n3c…
|
| ZINC73333316 ZINC | 1.000 | 471.5 Da LogP -0.79 TPSA 160.9 | 1 viol. | ✓ Clean |
COc1ccc(C[C@H](N)C(=O)N[C@H]2[C@H](O)[C@H](n3cn…
|
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
CHEMBL1213376
ChEMBL
CHEMBL313972
ChEMBL
CHEMBL392589
ChEMBL
CHEMBL4435985
ChEMBL
CHEMBL4448763
ChEMBL
CHEMBL4464070
ChEMBL
CHEMBL4476569
ChEMBL
CHEMBL4516452
ChEMBL
CHEMBL4548290
ChEMBL
CHEMBL4560938
ChEMBL
CHEMBL4582016
ChEMBL
CHEMBL4593858
ChEMBL
CHEMBL4739934
ChEMBL
CHEMBL4740029
ChEMBL
CHEMBL4740685
ChEMBL
CHEMBL4741175
ChEMBL
CHEMBL4741889
ChEMBL
CHEMBL4742045
ChEMBL
CHEMBL4743452
ChEMBL
CHEMBL4743702
ChEMBL
CHEMBL4744180
ChEMBL
CHEMBL4745847
ChEMBL
CHEMBL4746860
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CHEMBL4747765
ChEMBL
CHEMBL4749228
ChEMBL
CHEMBL4749653
ChEMBL
CHEMBL4749928
ChEMBL
CHEMBL4750285
ChEMBL
CHEMBL4751565
ChEMBL
CHEMBL4751754
ChEMBL
CHEMBL4752288
ChEMBL
CHEMBL4752560
ChEMBL
CHEMBL4752573
ChEMBL
CHEMBL4754723
ChEMBL
CHEMBL4754781
ChEMBL
CHEMBL4755756
ChEMBL
CHEMBL4756002
ChEMBL
CHEMBL4761026
ChEMBL
CHEMBL4763458
ChEMBL
CHEMBL4763478
ChEMBL
CHEMBL4777095
ChEMBL
CHEMBL4780061
ChEMBL
CHEMBL4787586
ChEMBL
CHEMBL4788236
ChEMBL
CHEMBL4790246
ChEMBL
CHEMBL4796256
ChEMBL
CHEMBL4796632
ChEMBL
CHEMBL4799614
ChEMBL
CHEMBL4799913
ChEMBL
CHEMBL5393915
ChEMBL
CHEMBL5406496
ChEMBL
CHEMBL5429556
ChEMBL
CHEMBL5439886