Length
490
Pocket druggability
0.692
Direct ligand evidence
0
145 total records
Functional annotation
1 EC
5 GO
Target summary
Promising target candidate with multiple supporting evidence streams.
Automated synthesis of the evidence currently loaded. Review the underlying records before prioritizing this protein.
Main supporting evidence
Experimental structure available
At least one PDB experimental structure is loaded, not just a predicted model - stronger structural coverage than AlphaFold/ColabFold alone.
Core gene across strains
Marked as conserved by both pan-genome tools: Roary and CoreCruncher.
Moderate predicted binding pocket
FPocket selected-pocket score 0.69. This supports review but is not experimental validation.
Second pocket predictor agrees
P2Rank predicted binding-site probability 0.96.
Review the complete evidence below
Risks to review
Human similarity
Top human hit identity: 53.061%. This target also has a predicted binding pocket (FPocket 0.69) — check the ligand evidence before deprioritizing on off-target risk alone.
Microbiome similarity
92 of 4744 screened genomes (1.9%) have a significant similarity hit. This target also has a predicted binding pocket (FPocket 0.69) — check the ligand evidence before deprioritizing on off-target risk alone.
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 (%)
- 53.061 Lower values reduce human off-target concern.
- Human E-value
- 3.72e-08
- Gut microbiome similarity
- 1.9% of screened genomes Lower prevalence suggests narrower overlap with the screened gut microbiome.
Essentiality
- Essential (DEG)
- Y
- DEG identity (%)
- 44.375 Higher values support similarity to known essential genes.
- DEG E-value
- 6.9e-139 Smaller values mean stronger essential-gene similarity.
Localization
- Localization
- Cytoplasmic
Structure confidence
- ColabFold pLDDT
- 98.49 0-100 confidence; >70 supports local structural interpretation.
Binding-site evidence
PDB experimental structureThe 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
0.692
P2Rank
0.958
ColabFold model
Core conservation
Conserved core gene
Gut microbiome
92 / 4744
genomes with a hit
Cross-references
External database identifiers for this protein, its structures, ligands, and metabolic reactions.
Sequence
Structure
Chemistry
ChEMBL
CHEMBL4876602
ChEMBL
CHEMBL4861872
ChEMBL
CHEMBL4859904
ChEMBL
CHEMBL4848258
ChEMBL
CHEMBL4213331
ChEMBL
CHEMBL4875157
ChEMBL
CHEMBL4848831
ChEMBL
CHEMBL4855442
ChEMBL
CHEMBL4849624
ChEMBL
CHEMBL4847114
ChEMBL
CHEMBL4874309
ChEMBL
A5Y
ChEMBL
CHEMBL4642789
ChEMBL
CHEMBL4876076
ChEMBL
CHEMBL4214509
ChEMBL
CHEMBL4217452
ChEMBL
CHEMBL4862833
ChEMBL
CHEMBL4863668
ChEMBL
CHEMBL4873315
ChEMBL
CHEMBL4873090
ChEMBL
CHEMBL1349972
ChEMBL
CHEMBL4205216
ChEMBL
CHEMBL4216790
ChEMBL
CHEMBL4846491
ChEMBL
CHEMBL4213859
ChEMBL
CW2
ChEMBL
CHEMBL4852411
ChEMBL
CHEMBL4868666
ChEMBL
CHEMBL4846203
ChEMBL
CHEMBL5075900
ChEMBL
CHEMBL1589630
ChEMBL
CHEMBL4072941
ChEMBL
CHEMBL5086460
ChEMBL
CHEMBL5090970
ChEMBL
CHEMBL449188
ChEMBL
CHEMBL4217294
ChEMBL
6ZE
ChEMBL
CHEMBL5083058
ChEMBL
CHEMBL4849586
ChEMBL
CHEMBL4857551
ChEMBL
CHEMBL4877915
ChEMBL
CHEMBL4205099
ChEMBL
CHEMBL5087589
ChEMBL
CHEMBL4862473
ChEMBL
CHEMBL4859854
ChEMBL
CHEMBL4865571
ChEMBL
CHEMBL4218404
ChEMBL
CHEMBL4860590
ChEMBL
CHEMBL494494
ChEMBL
CHEMBL4205427
ChEMBL
CHEMBL4213258
ChEMBL
CHEMBL4846960
ChEMBL
CHEMBL1562069
ChEMBL
CHEMBL4214000
ChEMBL
CHEMBL4866017
ChEMBL
CHEMBL4871374
ChEMBL
3SR
ChEMBL
3ST
ChEMBL
3W9
ChEMBL
CHEMBL1311611
ChEMBL
CHEMBL1524501
ChEMBL
CHEMBL2360124
ChEMBL
CHEMBL3416557
ChEMBL
CHEMBL3416558
ChEMBL
CHEMBL3416559
ChEMBL
CHEMBL3416560
ChEMBL
CHEMBL3416561
ChEMBL
CHEMBL4129274
ChEMBL
CHEMBL4290215
ChEMBL
CHEMBL4436671
ChEMBL
CHEMBL4437559
ChEMBL
CHEMBL4437739
ChEMBL
CHEMBL4440588
ChEMBL
CHEMBL4450023
ChEMBL
CHEMBL4454424
ChEMBL
CHEMBL4463367
ChEMBL
CHEMBL4519005
ChEMBL
CHEMBL4526691
ChEMBL
CHEMBL455595
ChEMBL
CHEMBL4564832
ChEMBL
CHEMBL4566360
ChEMBL
CHEMBL4579414
ChEMBL
CHEMBL5169766
ChEMBL
M39
Sequence
Primary amino-acid sequence viewer.
MSRMAEQQLYINGGYTSATSGRTFETINPATGEVLATVQAAGREDVDRAVESAQRGQKIWAAMTAMERSRILRRAVDLLRQRNDELARLETLDTGKPLSETAAVDIVTGADVLEYYAGLIPALEGSQIPLRDSSFVYTRREPLGVVAGIGAWNYPIQIALWKSAPALAAGNAMIFKPSEVTPLTALKLAEIYSEAGLPDGVFNVLPGIGAETGQYLTEHPDIAKISFTGGVASGKKVMANSAASSLKEVTMELGGKSPLIIADDADLDLAADIAMMANFYSSGQVCTNGTRVFVPAKQKAEFEHKILERVARIRPGDLFADDTNFGPLVSFPHRDNVLRYIESGKREGARLLCGGEALKGDGFDNGAWVAPTVFTDCSDEMTIVREEIFGPVMSILSYADEAEVIRRANATEYGLAAGVVTPNLNRAHRIIHQLEAGICWINSWGESPAEMPVGGYKHSGIGRENGVMTLQSYTQVKSIQVEMGKFQSIF
Functional annotations
Enzyme classification and Gene Ontology terms linked to this protein.
1 EC
5 GO
Enzyme Commission (EC)
1Gene Ontology (GO)
5- GO:0019285 The chemical reactions and pathways resulting in the formation of betaine (N-trimethylglycine) from the oxidation of choline.
- GO:0046872 Binding to a metal ion.
- GO:0016491 Catalysis of an oxidation-reduction (redox) reaction, a reversible chemical reaction in which the oxidation state of an atom or atoms within a molecule is altered. One substrate acts as a hydrogen or electron donor and becomes oxidized, while the other acts as hydrogen or electron acceptor and becomes reduced.
- GO:0016620 Catalysis of an oxidation-reduction (redox) reaction in which an aldehyde or ketone (oxo) group acts as a hydrogen or electron donor and reduces NAD or NADP.
- GO:0008802 Catalysis of the reaction: betaine aldehyde + NAD+ + H2O = betaine + NADH + H+.
Sequence domains and features
Domain and signature matches imported from InterPro and related databases.
20 records
Show feature table
| Start | End | DB | Term | Name |
|---|---|---|---|---|
| 255 | 448 | Gene3D | G3DSA:3.40.309.10 | Aldehyde Dehydrogenase; Chain A, domain 2 |
| 255 | 448 | InterPro | IPR016163 | Aldehyde dehydrogenase, C-terminal |
| 4 | 490 | Hamap | MF_00804 | Betaine aldehyde dehydrogenase [betB]. |
| 4 | 490 | InterPro | IPR011264 | Betaine aldehyde dehydrogenase |
| 255 | 448 | FunFam | G3DSA:3.40.309.10:FF:000014 | NAD/NADP-dependent betaine aldehyde dehydrogenase |
| 10 | 477 | NCBIfam | TIGR01804 | betaine-aldehyde dehydrogenase |
| 10 | 477 | InterPro | IPR011264 | Betaine aldehyde dehydrogenase |
| 279 | 290 | ProSitePatterns | PS00070 | Aldehyde dehydrogenases cysteine active site. |
| 279 | 290 | InterPro | IPR016160 | Aldehyde dehydrogenase, cysteine active site |
| 11 | 279 | FunFam | G3DSA:3.40.605.10:FF:000007 | NAD/NADP-dependent betaine aldehyde dehydrogenase |
| 4 | 483 | SUPERFAMILY | SSF53720 | ALDH-like |
| 4 | 483 | InterPro | IPR016161 | Aldehyde/histidinol dehydrogenase |
| 17 | 479 | Pfam | PF00171 | Aldehyde dehydrogenase family |
| 17 | 479 | InterPro | IPR015590 | Aldehyde dehydrogenase domain |
| 10 | 478 | Gene3D | G3DSA:3.40.605.10 | Aldehyde Dehydrogenase; Chain A, domain 1 |
| 10 | 478 | InterPro | IPR016162 | Aldehyde dehydrogenase, N-terminal |
| 7 | 482 | PANTHER | PTHR11699 | ALDEHYDE DEHYDROGENASE-RELATED |
| 26 | 484 | CDD | cd07090 | ALDH_F9_TMBADH |
| 251 | 258 | ProSitePatterns | PS00687 | Aldehyde dehydrogenases glutamic acid active site. |
| 251 | 258 | InterPro | IPR029510 | Aldehyde dehydrogenase, glutamic acid active site |
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 · FPocket
Druggability: high ≥ 0.7 · medium 0.4–0.69 · low < 0.4
Site 1
FPocket #2
0.692
Likely same site as P2Rank 1
1.1 Å
20 shared residues
91% of smaller site
Unusual size
Show in viewer
Surrounding area
Site 2
FPocket #4
0.579
Likely same site as P2Rank 3
1.5 Å
9 shared residues
100% of smaller site
Show in viewer
Surrounding area
Binding pockets · P2Rank
Probability: high ≥ 0.5 · medium 0.2–0.49 · low < 0.2
Site 1
P2Rank #1
0.958
Likely same site as FPocket 2
1.1 Å
20 shared residues
91% of smaller site
Show in viewer
Surrounding area
Site 2
P2Rank #2
0.913
Surrounding area
Site 3
P2Rank #3
0.057
Likely same site as FPocket 4
1.5 Å
9 shared residues
100% of smaller site
Show in viewer
Surrounding area
Site 4
P2Rank #4
0.017
Surrounding area
Site 5
P2Rank #5
0.014
Surrounding area
Binding pockets · FPocket
Druggability: high ≥ 0.7 · medium 0.4–0.69 · low < 0.4
Site 1
FPocket #3
0.95
Likely same site as P2Rank 1
7.1 Å
34 shared residues
87% of smaller site
Unusual size
Show in viewer
Surrounding area
Binding pockets · P2Rank
Probability: high ≥ 0.5 · medium 0.2–0.49 · low < 0.2
Site 1
P2Rank #1
0.988
Likely same site as FPocket 3
7.1 Å
34 shared residues
87% of smaller site
Show in viewer
Surrounding area
Site 2
P2Rank #2
0.112
Surrounding area
Site 3
P2Rank #3
0.048
Surrounding area
All structural evidence
Structural evidence
1 + 1Experimental PDB entries plus predicted AlphaFold DB or ColabFold models. Click Switch to display a different loaded structure in the viewer.
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.
145 records
Chemistry signal
Structural and bioactivity evidence are both available for this target.
Direct evidence
0
same-protein records
Transferred evidence
95
records from similar proteins
Structural ligands
11
0 loaded crystals
Measured bioactivity
84
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 |
|---|---|---|---|---|---|---|
| 7PE RCSB PDB | Q9HTJ1 | 310.4 Da LogP 0.10 TPSA 75.6 | ✓ Ro5 | ✓ Clean |
CCOCCOCCOCCOCCOCCOCCO
|
|
| DTT RCSB PDB | Q9HTJ1 | 154.3 Da LogP -0.43 TPSA 40.5 | ✓ Ro5 | ✓ Clean |
C([C@@H]([C@H](CS)O)O)S
|
|
| KXT RCSB PDB | P47895 | 270.3 Da LogP 4.67 TPSA 17.3 | ✓ Ro5 | ✓ Clean |
c1ccc(cc1)c2ccc3nc(cn3c2)c4ccccc4
|
|
| N4Q RCSB PDB | P47895 | 360.4 Da LogP 4.69 TPSA 45.0 | ✓ Ro5 | ✓ Clean |
COc1ccc(cc1)c2cn3cc(ccc3n2)c4cc(cc(c4)OC)OC
|
|
| N98 RCSB PDB | P47895 | 373.4 Da LogP 3.58 TPSA 75.0 | ✓ Ro5 | ✓ Clean |
COC(=O)c1cc(nc2n1nc(c2)c3ccccc3)c4ccc5c(c4)OCO5
|
|
| NW8 RCSB PDB | P47895 | 304.8 Da LogP 5.32 TPSA 17.3 | 1 viol. | ✓ Clean |
c1ccc(cc1)c2cn3cccc(c3n2)c4ccc(cc4)Cl
|
|
| PE4 RCSB PDB | Q9HTJ1 | 354.4 Da LogP 0.11 TPSA 84.8 | ✓ Ro5 | ✓ Clean |
CCOCCOCCOCCOCCOCCOCCOCCO
|
|
| REA RCSB PDB | P47895 | 300.4 Da LogP 5.60 TPSA 37.3 | 1 viol. | ✓ Clean |
CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C(=O)O)/C)…
|
|
| SIN RCSB PDB | Q3JLL8 | 118.1 Da LogP -0.06 TPSA 74.6 | ✓ Ro5 | ✓ Clean |
C(CC(=O)O)C(=O)O
|
|
| TOE RCSB PDB | Q9HTJ1 | 164.2 Da LogP -0.34 TPSA 47.9 | ✓ Ro5 | ✓ Clean |
COCCOCCOCCO
|
|
| TXE RCSB PDB | Q9HTJ1 | 667.5 Da LogP -2.95 TPSA 317.6 | 3 viol. | ✓ Clean |
c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)…
|
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 |
|---|---|---|---|---|---|---|
| CHEMBL4876602 ChEMBL | P47895 | 7.47 ~33.9 nM | 362.5 Da LogP 3.97 TPSA 52.7 | ✓ Ro5 | ✓ Clean |
C[C@@H](Sc1nc2c(cnn2C)c(=O)n1-c1ccccc1)c1ccccc1
|
| CHEMBL4861872 ChEMBL | P47895 | 7.30 ~50.1 nM | 418.5 Da LogP 4.18 TPSA 61.9 | ✓ Ro5 | ✓ Clean |
CC(Sc1nc2nn(C3(C)COC3)cc2c(=O)n1-c1ccccc1)c1ccc…
|
| CHEMBL4859904 ChEMBL | P47895 | 7.22 ~60.3 nM | 418.5 Da LogP 4.08 TPSA 61.9 | ✓ Ro5 | ✓ Clean |
CC(Sc1nc2nn(CC3COC3)cc2c(=O)n1-c1ccccc1)c1ccccc1
|
| CHEMBL4848258 ChEMBL | P47895 | 7.14 ~72.4 nM | 362.5 Da LogP 3.97 TPSA 52.7 | ✓ Ro5 | ✓ Clean |
CC(Sc1nc2c(cnn2C)c(=O)n1-c1ccccc1)c1ccccc1
|
| CHEMBL4213331 ChEMBL | P47895 | 7.05 ~89.1 nM | 366.4 Da LogP 3.55 TPSA 52.7 | ✓ Ro5 | ✓ Clean |
Cn1ncc2c(=O)n(-c3ccccc3)c(SCc3cccc(F)c3)nc21
|
| CHEMBL4875157 ChEMBL | P47895 | 7.05 ~89.1 nM | 363.4 Da LogP 3.37 TPSA 65.6 | ✓ Ro5 | ✓ Clean |
CC(Sc1nc2c(cnn2C)c(=O)n1-c1ccccc1)c1ccccn1
|
| CHEMBL4848831 ChEMBL | P47895 | 7.04 ~91.2 nM | 378.5 Da LogP 3.68 TPSA 72.9 | ✓ Ro5 | ✓ Clean |
CC(Sc1nc2c(cnn2C)c(=O)n1-c1ccccc1)c1cccc(O)c1
|
| CHEMBL4855442 ChEMBL | P47895 | 7.02 ~95.5 nM | 363.4 Da LogP 3.37 TPSA 65.6 | ✓ Ro5 | ✓ Clean |
CC(Sc1nc2c(cnn2C)c(=O)n1-c1ccccc1)c1cccnc1
|
| CHEMBL4849624 ChEMBL | P47895 | 7.00 ~100.0 nM | 364.4 Da LogP 2.76 TPSA 78.5 | ✓ Ro5 | ✓ Clean |
CC(Sc1nc2c(cnn2C)c(=O)n1-c1ccccc1)c1cncnc1
|
| CHEMBL4847114 ChEMBL | P47895 | 6.96 ~109.6 nM | 404.5 Da LogP 4.01 TPSA 61.9 | ✓ Ro5 | ✓ Clean |
CC(Sc1nc2nn(C3COC3)cc2c(=O)n1-c1ccccc1)c1ccccc1
|
| CHEMBL4874309 ChEMBL | P47895 | 6.95 ~112.2 nM | 392.5 Da LogP 3.98 TPSA 61.9 | ✓ Ro5 | ✓ Clean |
COc1ccccc1C(C)Sc1nc2c(cnn2C)c(=O)n1-c1ccccc1
|
| A5Y ChEMBL | P47895 | 6.92 ~120.2 nM | 408.5 Da LogP 3.58 TPSA 61.9 | ✓ Ro5 | ✓ Clean |
c1ccc(cc1)N2C(=O)c3cn(nc3N=C2SCc4cccc(c4)F)C5CO…
|
| CHEMBL4642789 ChEMBL | P47895 | 6.92 ~120.2 nM | 328.4 Da LogP 4.45 TPSA 43.6 | ✓ Ro5 | ✓ Clean |
COC(=O)c1ccc(-c2cccn3cc(-c4ccccc4)nc23)cc1
|
| CHEMBL4876076 ChEMBL | P47895 | 6.92 ~120.2 nM | 376.5 Da LogP 4.36 TPSA 52.7 | ✓ Ro5 | ✓ Clean |
CCC(Sc1nc2c(cnn2C)c(=O)n1-c1ccccc1)c1ccccc1
|
| CHEMBL4214509 ChEMBL | P47895 | 6.89 ~128.8 nM | 366.4 Da LogP 3.55 TPSA 52.7 | ✓ Ro5 | ✓ Clean |
Cn1cc2c(=O)n(-c3ccccc3)c(SCc3cccc(F)c3)nc2n1
|
| CHEMBL4217452 ChEMBL | P47895 | 6.89 ~128.8 nM | 422.5 Da LogP 3.66 TPSA 61.9 | ✓ Ro5 | ✓ Clean |
O=c1c2cn(CC3COC3)nc2nc(SCc2cccc(F)c2)n1-c1ccccc1
|
| CHEMBL4862833 ChEMBL | P47895 | 6.89 ~128.8 nM | 380.4 Da LogP 4.11 TPSA 52.7 | ✓ Ro5 | ✓ Clean |
CC(Sc1nc2c(cnn2C)c(=O)n1-c1ccccc1)c1cccc(F)c1
|
| CHEMBL4863668 ChEMBL | P47895 | 6.89 ~128.8 nM | 390.5 Da LogP 4.61 TPSA 52.7 | ✓ Ro5 | ✓ Clean |
CC(C)C(Sc1nc2c(cnn2C)c(=O)n1-c1ccccc1)c1ccccc1
|
| CHEMBL4873315 ChEMBL | P47895 | 6.85 ~141.3 nM | 365.4 Da LogP 4.16 TPSA 39.8 | ✓ Ro5 | ✓ Clean |
Cn1ncc2c(=O)n(-c3ccccc3)c(SCc3cccc(F)c3)cc21
|
| CHEMBL4873090 ChEMBL | P47895 | 6.82 ~151.4 nM | 373.4 Da LogP 3.75 TPSA 56.9 | ✓ Ro5 | ✓ Clean |
Cn1ncc2c(=O)n(-c3ccccc3)c3c(c21)C(=O)C(c1ccccc1…
|
| CHEMBL1349972 ChEMBL | P47895 | 6.77 ~169.8 nM | 254.3 Da LogP 3.64 TPSA 43.4 | ✓ Ro5 | ✓ Clean |
Cc1oc2cc3oc(=O)c4c(c3cc2c1C)CCC4
|
| CHEMBL4205216 ChEMBL | P47895 | 6.77 ~169.8 nM | 406.5 Da LogP 4.42 TPSA 52.7 | ✓ Ro5 | ✓ Clean |
O=c1c2cn(CC3CC3)nc2nc(SCc2cccc(F)c2)n1-c1ccccc1
|
| CHEMBL4216790 ChEMBL | P47895 | 6.77 ~169.8 nM | 408.5 Da LogP 3.58 TPSA 61.9 | ✓ Ro5 | ✓ Clean |
O=c1c2cnn(C3COC3)c2nc(SCc2cccc(F)c2)n1-c1ccccc1
|
| CHEMBL4846491 ChEMBL | P47895 | 6.76 ~173.8 nM | 392.5 Da LogP 3.98 TPSA 61.9 | ✓ Ro5 | ✓ Clean |
COc1cccc(C(C)Sc2nc3c(cnn3C)c(=O)n2-c2ccccc2)c1
|
| CHEMBL4213859 ChEMBL | P47895 | 6.75 ~177.8 nM | 394.5 Da LogP 3.80 TPSA 52.7 | ✓ Ro5 | ✓ Clean |
Cn1ncc2c(=O)n(CCc3ccccc3)c(SCc3cccc(F)c3)nc21
|
| CW2 ChEMBL | P47895 | 6.73 ~186.2 nM | 366.1 Da LogP 3.17 TPSA 58.2 | ✓ Ro5 | ✓ Clean |
C(CCCCNC(=O)C(Cl)Cl)CCCNC(=O)C(Cl)Cl
|
| CHEMBL4852411 ChEMBL | P47895 | 6.70 ~199.5 nM | 387.5 Da LogP 3.84 TPSA 76.5 | ✓ Ro5 | ✓ Clean |
CC(Sc1nc2c(cnn2C)c(=O)n1-c1ccc(C#N)cc1)c1ccccc1
|
| CHEMBL4868666 ChEMBL | P47895 | 6.62 ~239.9 nM | 371.5 Da LogP 4.58 TPSA 39.8 | ✓ Ro5 | ✓ Clean |
Cn1ncc2c(=O)n(-c3ccccc3)c3c(c21)C=CC(c1ccccc1)S3
|
| CHEMBL4846203 ChEMBL | P47895 | 6.60 ~251.2 nM | 405.5 Da LogP 3.40 TPSA 74.8 | ✓ Ro5 | ✓ Clean |
CC(Sc1nc2nn(C3COC3)cc2c(=O)n1-c1ccccc1)c1cccnc1
|
| CHEMBL5075900 ChEMBL | P47895 | 6.58 ~263.0 nM | 164.2 Da LogP 2.29 TPSA 26.3 | ✓ Ro5 | ✓ Clean |
CC(C)Oc1ccc(C=O)cc1
|
| CHEMBL1589630 ChEMBL | P47895 | 6.57 ~269.2 nM | 220.2 Da LogP 2.01 TPSA 63.5 | ✓ Ro5 | ✓ Clean |
O=Cc1ccc(N2CCCC2)c([N+](=O)[O-])c1
|
| CHEMBL4072941 ChEMBL | P47895 | 6.57 ~269.2 nM | 242.3 Da LogP 3.77 TPSA 43.4 | ✓ Ro5 | ✓ Clean |
Cc1oc2cc3oc(=O)c(C)c(C)c3cc2c1C
|
| CHEMBL5086460 ChEMBL | P47895 | 6.52 ~302.0 nM | 203.3 Da LogP 2.80 TPSA 20.3 | ✓ Ro5 | ✓ Clean |
Cc1cc(C=O)ccc1N1CCCCC1
|
| CHEMBL5090970 ChEMBL | P47895 | 6.51 ~309.0 nM | 209.7 Da LogP 2.75 TPSA 20.3 | ✓ Ro5 | ✓ Clean |
O=Cc1ccc(N2CCCC2)c(Cl)c1
|
| CHEMBL449188 ChEMBL | P11884 | 6.44 ~363.1 nM | 686.6 Da LogP -0.01 TPSA 262.7 | 3 viol. | Alert |
O=C1c2cc(CO)cc(O)c2C(=O)c2c1ccc(C1(C3O[C@H](CO)…
|
| CHEMBL4217294 ChEMBL | P47895 | 6.41 ~389.0 nM | 352.4 Da LogP 3.54 TPSA 63.6 | ✓ Ro5 | ✓ Clean |
O=c1c2cn[nH]c2nc(SCc2cccc(F)c2)n1-c1ccccc1
|
| 6ZE ChEMBL | P47895 | 6.40 ~398.1 nM | 270.3 Da LogP 4.42 TPSA 43.4 | ✓ Ro5 | ✓ Clean |
CCCC1=C(c2cc3c(c(oc3cc2OC1=O)C)C)C
|
| CHEMBL5083058 ChEMBL | P47895 | 6.34 ~457.1 nM | 284.2 Da LogP 3.89 TPSA 20.3 | ✓ Ro5 | ✓ Clean |
CCCN(CCC)c1ccc(C=O)cc1Br
|
| CHEMBL4849586 ChEMBL | P47895 | 6.32 ~478.6 nM | 405.5 Da LogP 3.40 TPSA 74.8 | ✓ Ro5 | ✓ Clean |
CC(Sc1nc2nn(C3COC3)cc2c(=O)n1-c1ccccc1)c1ccccn1
|
| CHEMBL4857551 ChEMBL | P47895 | 6.30 ~501.2 nM | 352.4 Da LogP 3.31 TPSA 52.2 | ✓ Ro5 | ✓ Clean |
O=c1c2cncn2nc(SCc2cccc(F)c2)n1-c1ccccc1
|
| CHEMBL4877915 ChEMBL | P47895 | 6.28 ~524.8 nM | 386.5 Da LogP 3.95 TPSA 52.7 | ✓ Ro5 | ✓ Clean |
C#Cc1ccc(-n2c(SC(C)c3ccccc3)nc3c(cnn3C)c2=O)cc1
|
| CHEMBL4205099 ChEMBL | P47895 | 6.26 ~549.5 nM | 406.5 Da LogP 4.42 TPSA 52.7 | ✓ Ro5 | ✓ Clean |
O=c1c2cnn(CC3CC3)c2nc(SCc2cccc(F)c2)n1-c1ccccc1
|
| CHEMBL5087589 ChEMBL | P47895 | 6.26 ~549.5 nM | 239.7 Da LogP 3.78 TPSA 20.3 | ✓ Ro5 | ✓ Clean |
CCCN(CCC)c1ccc(C=O)cc1Cl
|
| CHEMBL4862473 ChEMBL | P47895 | 6.23 ~588.8 nM | 442.5 Da LogP 4.16 TPSA 41.4 | ✓ Ro5 | ✓ Clean |
O=C(C1CC1)N1CCN(Cc2nc3ccccc3n2Cc2cccc(C(F)(F)F)…
|
| CHEMBL4859854 ChEMBL | P47895 | 6.22 ~602.6 nM | 346.4 Da LogP 3.26 TPSA 61.9 | ✓ Ro5 | ✓ Clean |
CC(Oc1nc2c(cnn2C)c(=O)n1-c1ccccc1)c1ccccc1
|
| CHEMBL4865571 ChEMBL | P47895 | 6.22 ~602.6 nM | 365.4 Da LogP 4.16 TPSA 39.8 | ✓ Ro5 | ✓ Clean |
Cn1ccc2c(=O)n(-c3ccccc3)c(SCc3cccc(F)c3)nc21
|
| CHEMBL4218404 ChEMBL | P47895 | 6.21 ~616.6 nM | 422.5 Da LogP 3.66 TPSA 61.9 | ✓ Ro5 | ✓ Clean |
O=c1c2cnn(CC3COC3)c2nc(SCc2cccc(F)c2)n1-c1ccccc1
|
| CHEMBL4860590 ChEMBL | P47895 | 6.16 ~691.8 nM | 387.5 Da LogP 4.14 TPSA 56.9 | ✓ Ro5 | ✓ Clean |
Cn1ncc2c(=O)n(-c3ccccc3)c3c(c21)C(=O)CC(c1ccccc…
|
| CHEMBL494494 ChEMBL | P11884 | 6.14 ~724.4 nM | 723.1 Da LogP 0.41 TPSA 262.7 | 3 viol. | Alert |
Cl.O=C1c2cc(CO)cc(O)c2C(=O)c2c1ccc(C1(C3O[C@H](…
|
| CHEMBL4205427 ChEMBL | P47895 | 6.12 ~758.6 nM | 400.9 Da LogP 4.20 TPSA 52.7 | ✓ Ro5 | ✓ Clean |
Cn1ncc2c(=O)n(-c3ccc(Cl)cc3)c(SCc3cccc(F)c3)nc21
|
| CHEMBL4213258 ChEMBL | P47895 | 6.11 ~776.2 nM | 396.4 Da LogP 3.56 TPSA 61.9 | ✓ Ro5 | ✓ Clean |
COc1ccc(-n2c(SCc3cccc(F)c3)nc3c(cnn3C)c2=O)cc1
|
| CHEMBL4846960 ChEMBL | P47895 | 6.11 ~776.2 nM | 350.4 Da LogP 2.84 TPSA 61.9 | ✓ Ro5 | ✓ Clean |
Cn1ncc2c(=O)n(-c3ccccc3)c(COc3cccc(F)c3)nc21
|
| CHEMBL1562069 ChEMBL | P47895 | 6.06 ~871.0 nM | 256.3 Da LogP 4.11 TPSA 43.4 | ✓ Ro5 | ✓ Clean |
CCCc1cc(=O)oc2cc3oc(C)c(C)c3cc12
|
| CHEMBL4214000 ChEMBL | P47895 | 6.00 ~1.0 µM | 420.5 Da LogP 4.73 TPSA 52.7 | ✓ Ro5 | ✓ Clean |
Cc1ccccc1-n1c(SCc2cccc(F)c2)nc2nn(CC3CC3)cc2c1=O
|
| CHEMBL4866017 ChEMBL | P47895 | 6.00 ~1.0 µM | 392.5 Da LogP 3.46 TPSA 72.9 | ✓ Ro5 | ✓ Clean |
CC(Sc1nc2c(cnn2C)c(=O)n1-c1ccc(CO)cc1)c1ccccc1
|
| CHEMBL4871374 ChEMBL | P47895 | 6.00 ~1.0 µM | 408.9 Da LogP 3.79 TPSA 41.4 | ✓ Ro5 | ✓ Clean |
O=C(C1CC1)N1CCN(Cc2nc3ccccc3n2Cc2cccc(Cl)c2)CC1
|
| 3SR ChEMBL | P47895 | — | 442.5 Da LogP 1.03 TPSA 98.5 | ✓ Ro5 | ✓ Clean |
CC(C)CCn1c(nc2c1C(=O)N(C(=O)N2C)C)CN3CCN(CC3)C(…
|
| 3ST ChEMBL | P47895 | — | 390.5 Da LogP 0.18 TPSA 108.1 | ✓ Ro5 | ✓ Clean |
CC(C)CCn1c(nc2c1C(=O)N(C(=O)N2C)C)CN3CCC(CC3)C(…
|
| 3W9 ChEMBL | P47895 | — | 177.2 Da LogP 2.35 TPSA 20.3 | ✓ Ro5 | ✓ Clean |
CCN(CC)c1ccc(cc1)C=O
|
| CHEMBL1311611 ChEMBL | P47895 | — | 383.5 Da LogP 2.11 TPSA 65.1 | ✓ Ro5 | ✓ Clean |
CC(C)CCn1c(CN(C)Cc2ccccc2)nc2c1c(=O)n(C)c(=O)n2C
|
| CHEMBL1524501 ChEMBL | P47895 | — | 386.4 Da LogP 1.81 TPSA 97.3 | ✓ Ro5 | ✓ Clean |
CCCCn1c(Oc2ccc(C(=O)OC)cc2)nc2c1c(=O)n(C)c(=O)n…
|
| CHEMBL2360124 ChEMBL | P47895 | — | 373.4 Da LogP 0.46 TPSA 74.3 | ✓ Ro5 | ✓ Clean |
Cn1c(=O)c2c(nc(N3CCOCC3)n2Cc2ccccc2F)n(C)c1=O
|
| CHEMBL3416557 ChEMBL | P47895 | — | 476.5 Da LogP 1.34 TPSA 98.5 | ✓ Ro5 | ✓ Clean |
Cc1cccc(Cn2c(CN3CCN(C(=O)c4ccco4)CC3)nc3c2c(=O)…
|
| CHEMBL3416558 ChEMBL | P47895 | — | 409.5 Da LogP 2.55 TPSA 65.1 | ✓ Ro5 | ✓ Clean |
CCC1CCCCN1Cc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1cccc(C…
|
| CHEMBL3416559 ChEMBL | P47895 | — | 458.6 Da LogP 2.11 TPSA 68.3 | ✓ Ro5 | ✓ Clean |
Cc1ccc(Cn2c(CN3CCN(c4ccccc4)CC3)nc3c2c(=O)n(C)c…
|
| CHEMBL3416560 ChEMBL | P47895 | — | 377.4 Da LogP 0.20 TPSA 104.9 | ✓ Ro5 | ✓ Clean |
Cn1c(=O)c2c(nc(SCC(N)=O)n2Cc2ccccc2F)n(C)c1=O
|
| CHEMBL3416561 ChEMBL | P47895 | — | 479.0 Da LogP 2.46 TPSA 68.3 | ✓ Ro5 | ✓ Clean |
Cn1c(=O)c2c(nc(N3CCN(Cc4ccccc4)CC3)n2Cc2cccc(Cl…
|
| CHEMBL4129274 ChEMBL | P47895 | — | 851.5 Da LogP 4.76 TPSA 183.3 | 3 viol. | Alert |
C=CC(=O)Nc1ccccc1Nc1nc(Nc2ccc(N3CCN(CCOCCOCCOCC…
|
| CHEMBL4290215 ChEMBL | P47895 | — | 284.4 Da LogP 4.98 TPSA 17.3 | ✓ Ro5 | ✓ Clean |
Cc1ccc(-c2cn3cc(-c4ccccc4)ccc3n2)cc1
|
| CHEMBL4436671 ChEMBL | P47895 | — | 318.4 Da LogP 4.82 TPSA 26.5 | ✓ Ro5 | ✓ Clean |
COc1cccc(-c2cn3cc(-c4ccc(F)cc4)ccc3n2)c1
|
| CHEMBL4437559 ChEMBL | P47895 | — | 300.4 Da LogP 4.68 TPSA 26.5 | ✓ Ro5 | ✓ Clean |
COc1ccc(-c2ccc3nc(-c4ccccc4)cn3c2)cc1
|
| CHEMBL4437739 ChEMBL | P47895 | — | 330.4 Da LogP 4.69 TPSA 35.8 | ✓ Ro5 | ✓ Clean |
COc1ccc(-c2ccc3nc(-c4ccc(OC)cc4)cn3c2)cc1
|
| CHEMBL4440588 ChEMBL | P47895 | — | 288.3 Da LogP 4.81 TPSA 17.3 | ✓ Ro5 | ✓ Clean |
Fc1ccc(-c2ccc3nc(-c4ccccc4)cn3c2)cc1
|
| CHEMBL4450023 ChEMBL | P47895 | — | 334.8 Da LogP 5.33 TPSA 26.5 | 1 viol. | ✓ Clean |
COc1cccc(-c2cn3cc(-c4ccc(Cl)cc4)ccc3n2)c1
|
| CHEMBL4454424 ChEMBL | P47895 | — | 360.4 Da LogP 4.69 TPSA 45.0 | ✓ Ro5 | ✓ Clean |
COc1ccc(-c2cn3cc(-c4ccc(OC)c(OC)c4)ccc3n2)cc1
|
| CHEMBL4463367 ChEMBL | P47895 | — | 302.4 Da LogP 5.12 TPSA 17.3 | 1 viol. | ✓ Clean |
Cc1ccc(-c2cn3cc(-c4ccc(F)cc4)ccc3n2)cc1
|
| CHEMBL4519005 ChEMBL | P47895 | — | 304.8 Da LogP 5.32 TPSA 17.3 | 1 viol. | ✓ Clean |
Clc1ccc(-c2ccc3nc(-c4ccccc4)cn3c2)cc1
|
| CHEMBL4526691 ChEMBL | P47895 | — | 316.4 Da LogP 5.39 TPSA 17.3 | 1 viol. | ✓ Clean |
CSc1ccc(-c2ccc3nc(-c4ccccc4)cn3c2)cc1
|
| CHEMBL455595 ChEMBL | P11884 | — | 886.9 Da LogP -3.14 TPSA 381.7 | 3 viol. | ✓ Clean |
CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)…
|
| CHEMBL4564832 ChEMBL | P47895 | — | 328.4 Da LogP 4.45 TPSA 43.6 | ✓ Ro5 | ✓ Clean |
COC(=O)c1ccc(-c2ccc3nc(-c4ccccc4)cn3c2)cc1
|
| CHEMBL4566360 ChEMBL | P47895 | — | 295.3 Da LogP 4.54 TPSA 41.1 | ✓ Ro5 | ✓ Clean |
N#Cc1cccc(-c2ccc3nc(-c4ccccc4)cn3c2)c1
|
| CHEMBL4579414 ChEMBL | P47895 | — | 295.3 Da LogP 4.54 TPSA 41.1 | ✓ Ro5 | ✓ Clean |
N#Cc1ccc(-c2ccc3nc(-c4ccccc4)cn3c2)cc1
|
| CHEMBL5169766 ChEMBL | P49189 | — | 298.4 Da LogP 2.55 TPSA 69.0 | ✓ Ro5 | ✓ Clean |
N#CN1CC[C@H](C(=O)Nc2ncc(-c3ccccc3)s2)C1
|
| M39 ChEMBL | P47895 | — | 366.4 Da LogP 3.85 TPSA 63.6 | ✓ Ro5 | ✓ Clean |
Cc1ccccc1N2C(=O)c3c[nH]nc3N=C2SCc4cccc(c4)F
|
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 |
|---|---|---|---|---|---|
| ZINC1078308 ZINC | 1.000 | 377.4 Da LogP 0.20 TPSA 104.9 | ✓ Ro5 | ✓ Clean |
Cn1c(=O)c2c(nc(SCC(N)=O)n2Cc2ccccc2F)n(C)c1=O
|
| ZINC12563645 ZINC | 1.000 | 373.4 Da LogP 0.46 TPSA 74.3 | ✓ Ro5 | ✓ Clean |
Cn1c(=O)c2c(nc(N3CCOCC3)n2Cc2ccccc2F)n(C)c1=O
|
| ZINC13153936 ZINC | 1.000 | 386.4 Da LogP 1.81 TPSA 97.3 | ✓ Ro5 | ✓ Clean |
CCCCn1c(Oc2ccc(C(=O)OC)cc2)nc2c1c(=O)n(C)c(=O)n…
|
| ZINC142862208 ZINC | 1.000 | 270.3 Da LogP 4.67 TPSA 17.3 | ✓ Ro5 | ✓ Clean |
c1ccc(-c2ccc3nc(-c4ccccc4)cn3c2)cc1
|
| 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
|
| ZINC20533290 ZINC | 1.000 | 442.5 Da LogP 1.03 TPSA 98.5 | ✓ Ro5 | ✓ Clean |
CC(C)CCn1c(CN2CCN(C(=O)c3ccco3)CC2)nc2c1c(=O)n(…
|
| ZINC20606903 ZINC | 1.000 | 373.4 Da LogP 3.58 TPSA 75.0 | ✓ Ro5 | ✓ Clean |
COC(=O)c1cc(-c2ccc3c(c2)OCO3)nc2cc(-c3ccccc3)nn…
|
| ZINC233019287 ZINC | 1.000 | 284.2 Da LogP 3.89 TPSA 20.3 | ✓ Ro5 | ✓ Clean |
CCCN(CCC)c1ccc(C=O)cc1Br
|
| ZINC2440212 ZINC | 1.000 | 390.5 Da LogP 0.18 TPSA 108.2 | ✓ Ro5 | ✓ Clean |
CC(C)CCn1c(CN2CCC(C(N)=O)CC2)nc2c1c(=O)n(C)c(=O…
|
| ZINC34317654 ZINC | 1.000 | 472.6 Da LogP -0.23 TPSA 112.5 | 1 viol. | ✓ Clean |
COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO
|
| ZINC4245504 ZINC | 1.000 | 203.3 Da LogP 2.80 TPSA 20.3 | ✓ Ro5 | ✓ Clean |
Cc1cc(C=O)ccc1N1CCCCC1
|
| ZINC4288322 ZINC | 1.000 | 220.2 Da LogP 2.01 TPSA 63.5 | ✓ Ro5 | ✓ Clean |
O=Cc1ccc(N2CCCC2)c([N+](=O)[O-])c1
|
| ZINC44076059 ZINC | 1.000 | 428.5 Da LogP -0.24 TPSA 103.3 | ✓ Ro5 | ✓ Clean |
COCCOCCOCCOCCOCCOCCOCCOCCOCCO
|
| ZINC4930129 ZINC | 1.000 | 409.5 Da LogP 2.55 TPSA 65.1 | ✓ Ro5 | ✓ Clean |
CC[C@@H]1CCCCN1Cc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1c…
|
| ZINC4930135 ZINC | 1.000 | 409.5 Da LogP 2.55 TPSA 65.1 | ✓ Ro5 | ✓ Clean |
CC[C@H]1CCCCN1Cc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1cc…
|
| ZINC5210101 ZINC | 1.000 | 252.3 Da LogP -0.31 TPSA 66.4 | ✓ Ro5 | ✓ Clean |
COCCOCCOCCOCCOCCO
|
| ZINC5650743 ZINC | 1.000 | 222.3 Da LogP 0.07 TPSA 57.2 | ✓ Ro5 | ✓ Clean |
CCOCCOCCOCCOCCO
|
| ZINC57122070 ZINC | 1.000 | 458.6 Da LogP 2.11 TPSA 68.3 | ✓ Ro5 | ✓ Clean |
Cc1ccc(Cn2c(CN3CCN(c4ccccc4)CC3)nc3c2c(=O)n(C)c…
|
| ZINC5789651 ZINC | 1.000 | 383.5 Da LogP 2.11 TPSA 65.1 | ✓ Ro5 | ✓ Clean |
CC(C)CCn1c(CN(C)Cc2ccccc2)nc2c1c(=O)n(C)c(=O)n2C
|
| ZINC5997860 ZINC | 1.000 | 296.4 Da LogP -0.29 TPSA 75.6 | ✓ Ro5 | ✓ Clean |
COCCOCCOCCOCCOCCOCCO
|
| ZINC6403917 ZINC | 1.000 | 354.4 Da LogP 0.11 TPSA 84.8 | ✓ Ro5 | ✓ Clean |
CCOCCOCCOCCOCCOCCOCCOCCO
|
| ZINC95201 ZINC | 1.000 | 256.3 Da LogP 4.11 TPSA 43.4 | ✓ Ro5 | ✓ Clean |
CCCc1cc(=O)oc2cc3oc(C)c(C)c3cc12
|
| ZINC95209 ZINC | 1.000 | 242.3 Da LogP 3.77 TPSA 43.4 | ✓ Ro5 | ✓ Clean |
Cc1oc2cc3oc(=O)c(C)c(C)c3cc2c1C
|
| ZINC95218 ZINC | 1.000 | 254.3 Da LogP 3.64 TPSA 43.4 | ✓ Ro5 | ✓ Clean |
Cc1oc2cc3oc(=O)c4c(c3cc2c1C)CCC4
|
| ZINC95245 ZINC | 1.000 | 270.3 Da LogP 4.42 TPSA 43.4 | ✓ Ro5 | ✓ Clean |
CCCc1c(C)c2cc3c(C)c(C)oc3cc2oc1=O
|
| ZINC3883972 ZINC | 0.970 | 234.3 Da LogP 2.40 TPSA 63.5 | ✓ Ro5 | ✓ Clean |
O=Cc1ccc(N2CCCCC2)c([N+](=O)[O-])c1
|
| ZINC3766874 ZINC | 0.940 | 442.5 Da LogP 3.37 TPSA 97.3 | ✓ Ro5 | ✓ Clean |
CCCCCCCCn1c(Oc2ccc(C(=O)OC)cc2)nc2c1c(=O)n(C)c(…
|
| ZINC306398920 ZINC | 0.939 | 206.2 Da LogP 1.62 TPSA 63.5 | ✓ Ro5 | ✓ Clean |
O=Cc1ccc(N2CCC2)c([N+](=O)[O-])c1
|
| ZINC407801 ZINC | 0.939 | 268.3 Da LogP 4.03 TPSA 43.4 | ✓ Ro5 | ✓ Clean |
Cc1oc2cc3oc(=O)c4c(c3cc2c1C)CCCC4
|
| ZINC489383 ZINC | 0.912 | 282.3 Da LogP 4.42 TPSA 43.4 | ✓ Ro5 | ✓ Clean |
Cc1oc2cc3oc(=O)c4c(c3cc2c1C)CCCCC4
|
| ZINC55560077 ZINC | 0.885 | 444.5 Da LogP 1.80 TPSA 68.3 | ✓ Ro5 | ✓ Clean |
Cn1c(=O)c2c(nc(CN3CCN(c4ccccc4)CC3)n2Cc2ccccc2)…
|
| ZINC5394756 ZINC | 0.879 | 384.3 Da LogP 2.45 TPSA 126.9 | ✓ Ro5 | ✓ Clean |
O=Cc1ccc(N2CCN(c3ccc(C=O)cc3[N+](=O)[O-])CC2)c(…
|
| ZINC57099725 ZINC | 0.855 | 479.0 Da LogP 2.46 TPSA 68.3 | ✓ Ro5 | ✓ Clean |
Cn1c(=O)c2c(nc(CN3CCN(c4ccccc4)CC3)n2Cc2ccc(Cl)…
|
| ZINC95081365 ZINC | 0.853 | 220.2 Da LogP 2.01 TPSA 63.4 | ✓ Ro5 | ✓ Clean |
O=Cc1ccc([N+](=O)[O-])c(N2CCCC2)c1
|
| ZINC20029389 ZINC | 0.852 | 428.5 Da LogP 0.64 TPSA 98.5 | ✓ Ro5 | ✓ Clean |
CC(C)Cn1c(CN2CCN(C(=O)c3ccco3)CC2)nc2c1c(=O)n(C…
|
| ZINC20518723 ZINC | 0.849 | 472.6 Da LogP 2.11 TPSA 68.3 | ✓ Ro5 | ✓ Clean |
Cc1ccc(Cn2c(CN3CCN(Cc4ccccc4)CC3)nc3c2c(=O)n(C)…
|
| ZINC17284934 ZINC | 0.846 | 234.3 Da LogP 4.10 TPSA 37.3 | ✓ Ro5 | ✓ Clean |
CC1=C(/C=C\C(C)=C/C(=O)O)C(C)(C)CCC1
|
| ZINC17284937 ZINC | 0.846 | 234.3 Da LogP 4.10 TPSA 37.3 | ✓ Ro5 | ✓ Clean |
CC1=C(/C=C/C(C)=C\C(=O)O)C(C)(C)CCC1
|
| ZINC4430042 ZINC | 0.846 | 234.3 Da LogP 4.10 TPSA 37.3 | ✓ Ro5 | ✓ Clean |
CC1=C(/C=C/C(C)=C/C(=O)O)C(C)(C)CCC1
|
| ZINC8613746 ZINC | 0.846 | 234.3 Da LogP 4.10 TPSA 37.3 | ✓ Ro5 | ✓ Clean |
CC1=C(/C=C\C(C)=C\C(=O)O)C(C)(C)CCC1
|
| ZINC153302 ZINC | 0.844 | 226.3 Da LogP 3.45 TPSA 17.3 | ✓ Ro5 | ✓ Clean |
Cc1ccc2nc(-c3ccc(F)cc3)cn2c1
|
| ZINC54263441 ZINC | 0.843 | 444.5 Da LogP 1.80 TPSA 68.3 | ✓ Ro5 | ✓ Clean |
Cn1c(=O)c2c(nc(N3CCN(Cc4ccccc4)CC3)n2Cc2ccccc2)…
|
| ZINC57122055 ZINC | 0.839 | 462.5 Da LogP 1.94 TPSA 68.3 | ✓ Ro5 | ✓ Clean |
Cn1c(=O)c2c(nc(CN3CCN(c4ccccc4)CC3)n2Cc2ccc(F)c…
|
| ZINC2126459 ZINC | 0.838 | 270.3 Da LogP 4.50 TPSA 43.4 | ✓ Ro5 | ✓ Clean |
CCCCc1cc(=O)oc2cc3oc(C)c(C)c3cc12
|
| ZINC12531996 ZINC | 0.836 | 414.5 Da LogP 0.39 TPSA 98.5 | ✓ Ro5 | ✓ Clean |
CCCn1c(CN2CCN(C(=O)c3ccco3)CC2)nc2c1c(=O)n(C)c(…
|
| ZINC12651998 ZINC | 0.833 | 479.0 Da LogP 2.46 TPSA 68.3 | ✓ Ro5 | ✓ Clean |
Cn1c(=O)c2c(nc(N3CCN(Cc4ccccc4)CC3)n2Cc2ccc(Cl)…
|
| ZINC36615747 ZINC | 0.833 | 391.4 Da LogP 3.72 TPSA 75.0 | ✓ Ro5 | ✓ Clean |
COC(=O)c1cc(-c2ccc3c(c2)OCO3)nc2cc(-c3ccc(F)cc3…
|
| ZINC54263558 ZINC | 0.833 | 479.0 Da LogP 2.46 TPSA 68.3 | ✓ Ro5 | ✓ Clean |
Cn1c(=O)c2c(nc(N3CCN(Cc4ccc(Cl)cc4)CC3)n2Cc2ccc…
|
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.