Length
494
Pocket druggability
0.947
Metabolic reactions
1
Chokepoint
Yes
Direct ligand evidence
0
158 total records
Functional annotation
0 EC
2 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
Metabolic bottleneck
Catalyzes a reaction that is the only producer or consumer of a metabolite in the imported metabolic model.
Independent pocket support: FPocket + P2Rank
Both predictors report a high-scoring binding site (FPocket 0.95, P2Rank 0.90). Use the 3D pocket comparison to verify whether they identify the same site.
Central metabolic position
More central than 95.7% of genes in this genome.
Strong predicted binding pocket
FPocket selected-pocket score 0.95. This is a computational pocket signal, not binding validation.
Review the complete evidence below
Risks to review
Human similarity
Top human hit identity: 41.509%. This target also has a predicted binding pocket (FPocket 0.95) — check the ligand evidence before deprioritizing on off-target risk alone.
Microbiome similarity
18 of 4744 screened genomes (0.4%) have a significant similarity hit. This target also has a predicted binding pocket (FPocket 0.95) — check the ligand evidence before deprioritizing on off-target risk alone.
Mixed conservation
Core/accessory calls are not fully concordant.
Evidence coverage
Core evidence streams are available for this target.
Terms and data sources used on this page
PDB: experimentally determined structures from the Protein Data Bank. These are the strongest structural evidence, but may cover only part of the protein.
AlphaFold DB model: a precomputed predicted structure downloaded from AlphaFold Database/UniProt, not an experiment performed here.
ColabFold model: a predicted structure generated for this workspace; interpret it with coverage and confidence.
pLDDT: confidence score for predicted structures. High values support local geometry; low values mean the region should not drive pocket interpretation.
FPocket / P2Rank: software tools that predict possible ligand-binding pockets on a 3D structure. They are useful screening signals, not experimental validation.
Druggability: a pocket-based estimate of whether a small molecule could bind productively. It does not mean a drug already exists.
PDB ligand: a compound observed in an experimental structure. Direct same-protein records are stronger than homolog-transferred records.
ChEMBL: a public database of measured compound bioactivity. Direct entries are stronger than entries transferred from similar proteins.
ZINC: a purchasable-compound database. Here it marks proposed candidates from chemical similarity, not measured binders.
LigQ / LigQ_2: an internal Target pipeline step that gathers PDB, ChEMBL, and ZINC ligand evidence for each protein.
Off-target: sequence similarity to proteins we prefer not to hit, such as human proteins or beneficial gut microbiome proteins.
DEG: Database of Essential Genes. A match suggests the protein resembles genes known to be essential in other organisms.
Roary / CoreCruncher: pan-genome tools used to decide whether a gene is core across analyzed strains or accessory/strain-specific.
EC / GO: functional annotations: EC describes enzyme reactions; GO describes biological process, molecular function, or cellular component.
KEGG pathway: a curated metabolic route label used here to group reactions imported from the metabolic model.
Chokepoint: a metabolic reaction that is the only producer or consumer of a metabolite in the imported model.
Prioritization evidence
Selectivity, essentiality, structural confidence, conservation, and predicted binding-site evidence.
Off-target risk
- Human off-target
- Hit
- Human identity (%)
- 41.509 Lower values reduce human off-target concern.
- Human E-value
- 1.36e-47
- Gut microbiome similarity
- 0.4% of screened genomes Lower prevalence suggests narrower overlap with the screened gut microbiome.
Essentiality
- Essential (DEG)
- Y
- DEG identity (%)
- 45.328 Higher values support similarity to known essential genes.
- DEG E-value
- 7.96e-135 Smaller values mean stronger essential-gene similarity.
Localization
- Localization
- Cytoplasmic
Structure confidence
- ColabFold pLDDT
- 97.01 0-100 confidence; >70 supports local structural interpretation.
Binding-site evidence
AlphaFold DB / UniProt modelThe 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
0.947
P2Rank
0.896
ColabFold model
Core conservation
Accessory gene
Gut microbiome
18 / 4744
genomes with a hit
Cross-references
External database identifiers for this protein, its structures, ligands, and metabolic reactions.
Sequence
Chemistry
ChEMBL
CHEMBL1607827
ChEMBL
CHEMBL1498452
ChEMBL
CHEMBL1200628
ChEMBL
CHEMBL1542395
ChEMBL
CHEMBL600769
ChEMBL
CHEMBL1441067
ChEMBL
CHEMBL1576608
ChEMBL
CHEMBL2369196
ChEMBL
CHEMBL4207222
ChEMBL
CHEMBL4286209
ChEMBL
CHEMBL4206892
ChEMBL
CHEMBL1300462
ChEMBL
CHEMBL1328800
ChEMBL
CHEMBL1361393
ChEMBL
CHEMBL1376427
ChEMBL
CHEMBL3189457
ChEMBL
CHEMBL4207514
ChEMBL
CHEMBL4211904
ChEMBL
CHEMBL4212671
ChEMBL
CHEMBL4215704
ChEMBL
CHEMBL1336893
ChEMBL
CHEMBL1492006
ChEMBL
CHEMBL4202680
ChEMBL
CHEMBL4206272
ChEMBL
CHEMBL4206606
ChEMBL
CHEMBL4207617
ChEMBL
CHEMBL4209722
ChEMBL
CHEMBL1327135
ChEMBL
CHEMBL1489143
ChEMBL
CHEMBL1507858
ChEMBL
CHEMBL4212891
ChEMBL
CHEMBL4213848
ChEMBL
CHEMBL4218688
ChEMBL
CHEMBL1355293
ChEMBL
CHEMBL1575066
ChEMBL
CHEMBL3189647
ChEMBL
CHEMBL4213604
ChEMBL
CHEMBL4214724
ChEMBL
CHEMBL4217115
ChEMBL
CHEMBL44746
ChEMBL
3AK
ChEMBL
CHEMBL1330916
ChEMBL
CHEMBL1509142
ChEMBL
CHEMBL4207953
ChEMBL
CHEMBL4210671
ChEMBL
CHEMBL4205368
ChEMBL
CHEMBL4205805
ChEMBL
CHEMBL4215957
ChEMBL
CHEMBL1415854
ChEMBL
CHEMBL154580
ChEMBL
CHEMBL1562420
ChEMBL
CHEMBL1569332
ChEMBL
CHEMBL1464178
ChEMBL
CHEMBL4205051
ChEMBL
CHEMBL4207423
ChEMBL
CHEMBL4210811
ChEMBL
CHEMBL4213304
ChEMBL
CHEMBL4216229
ChEMBL
ASD
ChEMBL
CHEMBL1200916
ChEMBL
CHEMBL1406724
ChEMBL
CHEMBL1556750
ChEMBL
CHEMBL4202477
ChEMBL
CHEMBL4204486
ChEMBL
CHEMBL4204489
ChEMBL
CHEMBL4214314
ChEMBL
CHEMBL1347603
ChEMBL
CHEMBL1392444
ChEMBL
CHEMBL4203073
ChEMBL
CHEMBL4208724
ChEMBL
CHEMBL4213024
ChEMBL
CHEMBL4214162
ChEMBL
CHEMBL4216465
ChEMBL
CHEMBL4209360
ChEMBL
CHEMBL4214533
ChEMBL
CHEMBL1324679
ChEMBL
CHEMBL1471745
ChEMBL
CHEMBL1514398
ChEMBL
CHEMBL1526262
ChEMBL
CHEMBL1539436
ChEMBL
CHEMBL275742
ChEMBL
CHEMBL4209616
ChEMBL
CHEMBL1341327
ChEMBL
CHEMBL4204849
ChEMBL
CHEMBL4214428
ChEMBL
CHEMBL1429775
ChEMBL
CHEMBL1507462
ChEMBL
CHEMBL4209231
ChEMBL
WI5
ChEMBL
CHEMBL1594492
ChEMBL
CHEMBL4203770
ChEMBL
CHEMBL4210851
ChEMBL
CHEMBL4216402
ChEMBL
3XG
ChEMBL
CHEMBL120563
ChEMBL
CHEMBL1321591
ChEMBL
CHEMBL1364014
ChEMBL
CHEMBL1388301
ChEMBL
CHEMBL3212784
ChEMBL
CHEMBL445719
Pathways
Sequence
Primary amino-acid sequence viewer.
MSEITLLAEVTAFLRQPHGQFIAGQREAGRGAPFAVINPATGQAIAEVTAADSDQAERAMESARQAFSQWREMPTLARGAMLLKLADTLAEHREALAQLESLCSGKTITLARMLELDQSVAFLRYFAGWAGKVTGETLDVSLPSMAGEKYTAFTRRQPLGVVVGIVPWNFSIMIAIWKLAAALVCGCTIVLKPSEYTPLTLLRVAELAKAVGIPDGVINVVNGAGGEIAQRLITHPACAKVSFTGSVATGEKVQQSASASGKRVTLELGGKNAALFLDDLTPEAMVNGIIEAGYLNQGQICAAAERFYLPQGKLDAVLALLKDKLSAFAPGSPLDERTLMGPLANRQQYDKVLRLIQTARDEGDTIVCGGEALPGEGYFLQPTAIKVRSEESTLMREETFGPVCSFIGYRSEEEALARMNASPYGLAASVWSDNIRQALRYSEAIEAGIVWVNMHTFLDPAVPFGGMKGSGIGREFGSAFIDDYTELKSVMVRY
Functional annotations
Enzyme classification and Gene Ontology terms linked to this protein.
2 GO
Gene Ontology (GO)
2- 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: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.
Sequence domains and features
Domain and signature matches imported from InterPro and related databases.
15 records
Show feature table
| Start | End | DB | Term | Name |
|---|---|---|---|---|
| 10 | 494 | SUPERFAMILY | SSF53720 | ALDH-like |
| 10 | 494 | InterPro | IPR016161 | Aldehyde/histidinol dehydrogenase |
| 32 | 490 | Gene3D | G3DSA:3.40.605.10 | Aldehyde Dehydrogenase; Chain A, domain 1 |
| 32 | 490 | InterPro | IPR016162 | Aldehyde dehydrogenase, N-terminal |
| 82 | 102 | Coils | Coil | Coil |
| 22 | 274 | FunFam | G3DSA:3.40.605.10:FF:000007 | NAD/NADP-dependent betaine aldehyde dehydrogenase |
| 272 | 461 | Gene3D | G3DSA:3.40.309.10 | Aldehyde Dehydrogenase; Chain A, domain 2 |
| 272 | 461 | InterPro | IPR016163 | Aldehyde dehydrogenase, C-terminal |
| 20 | 493 | PANTHER | PTHR11699 | ALDEHYDE DEHYDROGENASE-RELATED |
| 266 | 273 | ProSitePatterns | PS00687 | Aldehyde dehydrogenases glutamic acid active site. |
| 266 | 273 | InterPro | IPR029510 | Aldehyde dehydrogenase, glutamic acid active site |
| 294 | 305 | ProSitePatterns | PS00070 | Aldehyde dehydrogenases cysteine active site. |
| 294 | 305 | InterPro | IPR016160 | Aldehyde dehydrogenase, cysteine active site |
| 33 | 490 | Pfam | PF00171 | Aldehyde dehydrogenase family |
| 33 | 490 | InterPro | IPR015590 | Aldehyde dehydrogenase domain |
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 #6
0.947
Likely same site as P2Rank 2
1.9 Å
14 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
0.896
Surrounding area
Site 2
P2Rank #2
0.651
Likely same site as FPocket 6
1.9 Å
14 shared residues
100% of smaller site
Show in viewer
Surrounding area
Site 3
P2Rank #3
0.052
Surrounding area
Site 4
P2Rank #4
0.015
Surrounding area
Residue sets
UniProt: Active site:270-270
Binding pockets · FPocket
Druggability: high ≥ 0.7 · medium 0.4–0.69 · low < 0.4
Site 1
FPocket #1
0.436
Likely same site as P2Rank 1
5.1 Å
14 shared residues
88% 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
0.872
Likely same site as FPocket 1
5.1 Å
14 shared residues
88% of smaller site
Show in viewer
Surrounding area
Site 2
P2Rank #2
0.539
Surrounding area
Site 3
P2Rank #3
0.029
Surrounding area
Site 4
P2Rank #4
0.014
Surrounding area
Site 5
P2Rank #5
0.008
Likely same site as FPocket 1
6.4 Å
3 shared residues
60% of smaller site
Show in viewer
Surrounding area
Residue sets
UniProt: Active site:270-270
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_A0A0H3GPI3
|
AlphaFold DB | — | — | full sequence | — | Viewing |
|
ColabFold
VK055_2005
|
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.
158 records
Chemistry signal
Structural and bioactivity evidence are both available for this target.
Direct evidence
0
same-protein records
Transferred evidence
108
records from similar proteins
Structural ligands
8
0 loaded crystals
Measured bioactivity
100
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 |
|---|---|---|---|---|---|---|
| 6ZU RCSB PDB | P00352 | 344.4 Da LogP 3.03 TPSA 73.6 | ✓ Ro5 | ✓ Clean |
CC1=C(C(=O)Oc2c1ccc(c2)OS(=O)(=O)C)Cc3ccccc3
|
|
| 6ZW RCSB PDB | P00352 | 231.3 Da LogP 2.95 TPSA 33.5 | ✓ Ro5 | ✓ Clean |
CCN(CC)c1ccc2c(c1)OC(=O)C=C2C
|
|
| 6ZY RCSB PDB | P00352 | 367.4 Da LogP 4.41 TPSA 63.7 | ✓ Ro5 | ✓ Clean |
Cc1c(oc2c1cc3c(c2)OC(=O)C(=C3C)CCC(=O)N4CCCCC4)C
|
|
| K9P RCSB PDB | P00352 | 297.4 Da LogP 4.58 TPSA 40.5 | ✓ Ro5 | ✓ Clean |
CCCCCC(=O)N1C[C@H](c2c1cc(c3c2cccc3)O)C
|
|
| 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
|
|
| 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)…
|
|
| TXE RCSB PDB | P00352 | 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 |
|---|---|---|---|---|---|---|
| CHEMBL1607827 ChEMBL | P00352 | 8.49 ~3.2 nM | 434.7 Da LogP 4.31 TPSA 21.8 | ✓ Ro5 | ✓ Clean |
CSc1cccc(NC(=S)N(CCCN2CCN(C)CC2)Cc2cccs2)c1
|
| CHEMBL1498452 ChEMBL | P00352 | 8.46 ~3.5 nM | 242.2 Da LogP 3.10 TPSA 15.3 | ✓ Ro5 | ✓ Clean |
FC(F)(F)c1ccc2c(c1)N1CCCC1CN2
|
| CHEMBL1200628 ChEMBL | P00352 | 8.35 ~4.5 nM | 1485.7 Da LogP 0.53 TPSA 530.5 | 3 viol. | ✓ Clean |
CN[C@H](CC(C)C)C(=O)N[C@H]1C(=O)N[C@@H](CC(N)=O…
|
| CHEMBL1542395 ChEMBL | P00352 | 8.35 ~4.5 nM | 385.9 Da LogP 3.28 TPSA 88.2 | ✓ Ro5 | ✓ Clean |
CCCNC(=O)NS(=O)(=O)c1cnccc1Sc1ccc(Cl)cc1
|
| CHEMBL600769 ChEMBL | P00352 | 8.35 ~4.5 nM | 402.5 Da LogP 3.74 TPSA 42.0 | ✓ Ro5 | ✓ Clean |
COc1ccc2c(c1)C=C([C@@H]1C[C@H]3CN(c4ccccc4)C(=O…
|
| CHEMBL1441067 ChEMBL | P00352 | 8.30 ~5.0 nM | 405.6 Da LogP 6.20 TPSA 31.4 | 1 viol. | Alert |
Cc1[nH]c2ccccc2c1CCN(Cc1cccs1)C(S)=Nc1ccccc1
|
| CHEMBL1576608 ChEMBL | P00352 | 8.30 ~5.0 nM | 259.3 Da LogP 3.55 TPSA 50.2 | ✓ Ro5 | ✓ Clean |
Cc1ccc(Sc2ncccc2C(=O)O)cc1C
|
| CHEMBL2369196 ChEMBL | P00352 | 8.30 ~5.0 nM | 292.3 Da LogP 1.62 TPSA 102.6 | ✓ Ro5 | ✓ Clean |
CCO/C(O)=C(\C(=N)NCCCO)C(=O)c1ccccc1
|
| CHEMBL4207222 ChEMBL | P00352 | 8.30 ~5.0 nM | 490.6 Da LogP 3.18 TPSA 103.6 | ✓ Ro5 | ✓ Clean |
COc1ccc2c(-c3ccc(C4(C#N)CC4)cc3)c(C(=O)N3CCN(S(…
|
| CHEMBL4286209 ChEMBL | O93344 | 8.29 ~5.1 nM | 367.4 Da LogP 6.89 TPSA 17.1 | 1 viol. | ✓ Clean |
CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)C(Cl)Cl)C(C)(…
|
| CHEMBL4206892 ChEMBL | P00352 | 8.26 ~5.5 nM | 521.6 Da LogP 3.15 TPSA 97.6 | 1 viol. | ✓ Clean |
CS(=O)(=O)N1CCN(C(=O)c2cnc3ccc(F)cc3c2N2CCC(C#N…
|
| CHEMBL1300462 ChEMBL | P00352 | 8.25 ~5.6 nM | 372.2 Da LogP 3.29 TPSA 68.8 | ✓ Ro5 | ✓ Clean |
Oc1c2nc3ccc(Br)cc3c-2ncn1CCCn1ccnc1
|
| CHEMBL1328800 ChEMBL | P00352 | 8.25 ~5.6 nM | 334.7 Da LogP 3.31 TPSA 49.4 | ✓ Ro5 | ✓ Clean |
O=C(Nc1cc(C(F)(F)F)ccc1Cl)C(=O)N1CCCCC1
|
| CHEMBL1361393 ChEMBL | P00352 | 8.25 ~5.6 nM | 398.8 Da LogP 5.74 TPSA 58.2 | 1 viol. | ✓ Clean |
CCCCC(=O)Nc1ccc(C(=O)Nc2cc(C(F)(F)F)ccc2Cl)cc1
|
| CHEMBL1376427 ChEMBL | P00352 | 8.25 ~5.6 nM | 546.7 Da LogP 4.13 TPSA 111.2 | 1 viol. | ✓ Clean |
CCOC(=O)c1sc(-c2ccccc2)cc1NC(=O)c1ccc(S(=O)(=O)…
|
| CHEMBL3189457 ChEMBL | P00352 | 8.22 ~6.0 nM | 310.4 Da LogP 2.52 TPSA 83.4 | ✓ Ro5 | ✓ Clean |
C/C(CC(=O)Nc1ccccn1)=N\NC(=O)c1cccc(C)c1
|
| CHEMBL4207514 ChEMBL | P00352 | 8.22 ~6.0 nM | 514.6 Da LogP 3.88 TPSA 83.8 | 1 viol. | ✓ Clean |
CN(C)C(=O)N1CCN(C(=O)c2cnc3ccc(F)cc3c2N2CCC(C#N…
|
| CHEMBL4211904 ChEMBL | P00352 | 8.22 ~6.0 nM | 468.5 Da LogP 4.29 TPSA 77.3 | ✓ Ro5 | ✓ Clean |
N#CC1(c2ccc(-c3c(C(=O)N4CCN(C(=O)C5CC5)CC4)cnc4…
|
| CHEMBL4212671 ChEMBL | P00352 | 8.22 ~6.0 nM | 507.6 Da LogP 3.16 TPSA 97.6 | 1 viol. | ✓ Clean |
CN(C)S(=O)(=O)N1CCN(C(=O)c2cnc3ccc(F)cc3c2-c2cc…
|
| CHEMBL4215704 ChEMBL | P00352 | 8.22 ~6.0 nM | 470.5 Da LogP 4.54 TPSA 77.3 | ✓ Ro5 | ✓ Clean |
CC(C)(C#N)c1ccc(-c2c(C(=O)N3CCN(C(=O)C4CC4)CC3)…
|
| CHEMBL1336893 ChEMBL | P00352 | 8.15 ~7.1 nM | 321.4 Da LogP 2.31 TPSA 53.9 | ✓ Ro5 | ✓ Clean |
CC(=O)c1ccc(NC(S)=NCCCN2CCOCC2)cc1
|
| CHEMBL1492006 ChEMBL | P00352 | 8.15 ~7.1 nM | 195.3 Da LogP -1.06 TPSA 52.7 | ✓ Ro5 | ✓ Clean |
CN(C)CCNS(=O)(=O)N(C)C
|
| CHEMBL4202680 ChEMBL | P00352 | 8.15 ~7.1 nM | 539.6 Da LogP 3.29 TPSA 97.6 | 1 viol. | ✓ Clean |
CS(=O)(=O)N1CCN(C(=O)c2cnc3ccc(F)cc3c2N2CCC(C#N…
|
| CHEMBL4206272 ChEMBL | P00352 | 8.15 ~7.1 nM | 478.5 Da LogP 3.31 TPSA 94.4 | ✓ Ro5 | ✓ Clean |
CS(=O)(=O)N1CCN(C(=O)c2cnc3ccc(F)cc3c2-c2ccc(C3…
|
| CHEMBL4206606 ChEMBL | P00352 | 8.15 ~7.1 nM | 492.6 Da LogP 3.70 TPSA 94.4 | ✓ Ro5 | ✓ Clean |
CS(=O)(=O)N1CCN(C(=O)c2cnc3ccc(F)cc3c2-c2ccc(C3…
|
| CHEMBL4207617 ChEMBL | P00352 | 8.15 ~7.1 nM | 495.0 Da LogP 3.83 TPSA 94.4 | ✓ Ro5 | ✓ Clean |
CS(=O)(=O)N1CCN(C(=O)c2cnc3ccc(Cl)cc3c2-c2ccc(C…
|
| CHEMBL4209722 ChEMBL | P00352 | 8.15 ~7.1 nM | 490.6 Da LogP 3.18 TPSA 103.6 | ✓ Ro5 | ✓ Clean |
COc1ccc2ncc(C(=O)N3CCN(S(C)(=O)=O)CC3)c(-c3ccc(…
|
| CHEMBL1327135 ChEMBL | P00352 | 8.12 ~7.6 nM | 212.2 Da LogP 2.63 TPSA 37.3 | ✓ Ro5 | ✓ Clean |
CC(C)CCP(=O)(O)c1ccccc1
|
| CHEMBL1489143 ChEMBL | P00352 | 8.10 ~7.9 nM | 317.4 Da LogP 2.58 TPSA 76.3 | ✓ Ro5 | ✓ Clean |
Nc1ccc(S(=O)(=O)N2CCCCC2c2cccnc2)cc1
|
| CHEMBL1507858 ChEMBL | P00352 | 8.10 ~7.9 nM | 443.5 Da LogP 5.81 TPSA 72.5 | 1 viol. | ✓ Clean |
Cc1ccc(NC(=O)CCC(=O)OC(C(=O)c2ccc(C)c(C)c2)c2cc…
|
| CHEMBL4212891 ChEMBL | P00352 | 8.10 ~7.9 nM | 496.5 Da LogP 3.45 TPSA 94.4 | ✓ Ro5 | ✓ Clean |
CS(=O)(=O)N1CCN(C(=O)c2cnc3cc(F)c(F)cc3c2-c2ccc…
|
| CHEMBL4213848 ChEMBL | P00352 | 8.10 ~7.9 nM | 511.6 Da LogP 4.13 TPSA 80.5 | 1 viol. | ✓ Clean |
N#CC1(c2ccccc2)CCN(c2c(C(=O)N3CCN(C(=O)C4CC4)CC…
|
| CHEMBL4218688 ChEMBL | P00352 | 8.10 ~7.9 nM | 471.5 Da LogP 4.04 TPSA 80.5 | ✓ Ro5 | ✓ Clean |
CN(C)C(=O)N1CCN(C(=O)c2cnc3ccc(F)cc3c2-c2ccc(C3…
|
| CHEMBL1355293 ChEMBL | P00352 | 8.05 ~8.9 nM | 533.5 Da LogP 6.27 TPSA 46.2 | 2 viol. | ✓ Clean |
CC#CC(C)C(OCOC)C(CC(C)Cc1cc(Br)cc(OCc2ccccc2)c1…
|
| CHEMBL1575066 ChEMBL | P00352 | 8.05 ~8.9 nM | 312.4 Da LogP 2.96 TPSA 66.0 | ✓ Ro5 | ✓ Clean |
COc1ccc(-c2nnc(SCc3ccccc3)n2N)cc1
|
| CHEMBL3189647 ChEMBL | P00352 | 8.05 ~8.9 nM | 488.9 Da LogP 4.04 TPSA 103.3 | ✓ Ro5 | ✓ Clean |
CCOc1cc(/C=N/NC(=O)COc2ccc(Cl)cc2)ccc1OS(=O)(=O…
|
| CHEMBL4213604 ChEMBL | P00352 | 8.05 ~8.9 nM | 496.5 Da LogP 3.45 TPSA 94.4 | ✓ Ro5 | ✓ Clean |
CS(=O)(=O)N1CCN(C(=O)c2cnc3c(F)cc(F)cc3c2-c2ccc…
|
| CHEMBL4214724 ChEMBL | P00352 | 8.05 ~8.9 nM | 480.6 Da LogP 3.56 TPSA 94.4 | ✓ Ro5 | ✓ Clean |
CC(C)(C#N)c1ccc(-c2c(C(=O)N3CCN(S(C)(=O)=O)CC3)…
|
| CHEMBL4217115 ChEMBL | P00352 | 8.05 ~8.9 nM | 498.6 Da LogP 3.70 TPSA 94.4 | ✓ Ro5 | ✓ Clean |
CC(C)(C#N)c1ccc(-c2c(C(=O)N3CCN(S(C)(=O)=O)CC3)…
|
| CHEMBL44746 ChEMBL | P00352 | 8.05 ~8.9 nM | 260.2 Da LogP 2.86 TPSA 61.8 | ✓ Ro5 | ✓ Clean |
COc1c2occc2c(OC)c2c(=O)cc(C)oc12
|
| 3AK ChEMBL | P00352 | 8.00 ~10.0 nM | 237.3 Da LogP 2.42 TPSA 37.4 | ✓ Ro5 | ✓ Clean |
c1ccc(cc1)CN2c3ccccc3C(=O)C2=O
|
| CHEMBL1330916 ChEMBL | P00352 | 8.00 ~10.0 nM | 384.9 Da LogP 3.49 TPSA 41.4 | ✓ Ro5 | ✓ Clean |
CCn1cc([C@@H]2C[C@H]3CN(Cc4cccc(Cl)c4)C(=O)[C@]…
|
| CHEMBL1509142 ChEMBL | P00352 | 8.00 ~10.0 nM | 343.9 Da LogP 2.11 TPSA 51.2 | ✓ Ro5 | ✓ Clean |
Cl.OC(COCC1COc2ccccc2O1)CN1CCCCC1
|
| CHEMBL4207953 ChEMBL | P00352 | 8.00 ~10.0 nM | 509.7 Da LogP 3.08 TPSA 97.6 | 1 viol. | ✓ Clean |
CS(=O)(=O)N1CCN(C(=O)c2cnc3ccsc3c2N2CCC(C#N)(c3…
|
| CHEMBL4210671 ChEMBL | P00352 | 8.00 ~10.0 nM | 524.6 Da LogP 2.83 TPSA 90.9 | 1 viol. | ✓ Clean |
CS(=O)(=O)N1CCN(C(=O)c2cnc3ccc(F)cc3c2N2CCC(C=O…
|
| CHEMBL4205368 ChEMBL | P00352 | 7.96 ~11.0 nM | 539.6 Da LogP 3.29 TPSA 97.6 | 1 viol. | ✓ Clean |
CS(=O)(=O)N1CCN(C(=O)c2cnc3ccc(F)cc3c2N2CCC(C#N…
|
| CHEMBL4205805 ChEMBL | P00352 | 7.96 ~11.0 nM | 538.6 Da LogP 3.22 TPSA 90.9 | 1 viol. | ✓ Clean |
CC(=O)C1(c2ccccc2)CCN(c2c(C(=O)N3CCN(S(C)(=O)=O…
|
| CHEMBL4215957 ChEMBL | P00352 | 7.96 ~11.0 nM | 539.6 Da LogP 3.29 TPSA 97.6 | 1 viol. | ✓ Clean |
CS(=O)(=O)N1CCN(C(=O)c2cnc3c(F)cc(F)cc3c2N2CCC(…
|
| CHEMBL1415854 ChEMBL | P00352 | 7.95 ~11.2 nM | 239.2 Da LogP 2.54 TPSA 38.7 | ✓ Ro5 | ✓ Clean |
CSc1nncc(-c2ccc(F)c(F)c2)n1
|
| CHEMBL154580 ChEMBL | P00352 | 7.95 ~11.2 nM | 182.2 Da LogP 3.21 TPSA 17.1 | ✓ Ro5 | ✓ Clean |
C=CC(=O)c1ccc2ccccc2c1
|
| CHEMBL1562420 ChEMBL | P00352 | 7.95 ~11.2 nM | 207.3 Da LogP 1.81 TPSA 57.9 | ✓ Ro5 | ✓ Clean |
Cc1ccc(S(=O)(=O)/C=C\C#N)cc1
|
| CHEMBL1569332 ChEMBL | P00352 | 7.95 ~11.2 nM | 393.5 Da LogP 2.59 TPSA 70.6 | ✓ Ro5 | ✓ Clean |
CCN(Cc1ccncc1)C(=O)C1CCN(S(=O)(=O)c2cccs2)CC1
|
| CHEMBL1464178 ChEMBL | P00352 | 7.92 ~12.0 nM | 450.6 Da LogP 4.20 TPSA 66.5 | ✓ Ro5 | ✓ Clean |
O=C(CN(c1ccc(F)cc1)S(=O)(=O)c1ccccc1)NCCSC1CCCC…
|
| CHEMBL4205051 ChEMBL | P00352 | 7.92 ~12.0 nM | 539.6 Da LogP 3.29 TPSA 97.6 | 1 viol. | ✓ Clean |
CS(=O)(=O)N1CCN(C(=O)c2cnc3cc(F)c(F)cc3c2N2CCC(…
|
| CHEMBL4207423 ChEMBL | P00352 | 7.92 ~12.0 nM | 469.6 Da LogP 4.06 TPSA 70.6 | ✓ Ro5 | ✓ Clean |
CC(C)(C)c1ccc(-c2c(C(=O)N3CCN(S(C)(=O)=O)CC3)cn…
|
| CHEMBL4210811 ChEMBL | P00352 | 7.92 ~12.0 nM | 499.6 Da LogP 4.05 TPSA 80.5 | ✓ Ro5 | ✓ Clean |
N#CC1(c2ccccc2)CCN(c2c(C(=O)N3CCN(C(=O)C4CC4)CC…
|
| CHEMBL4213304 ChEMBL | P00352 | 7.92 ~12.0 nM | 533.7 Da LogP 3.02 TPSA 106.8 | 1 viol. | ✓ Clean |
COc1ccc2ncc(C(=O)N3CCN(S(C)(=O)=O)CC3)c(N3CCC(C…
|
| CHEMBL4216229 ChEMBL | P00352 | 7.92 ~12.0 nM | 473.6 Da LogP 2.61 TPSA 97.6 | ✓ Ro5 | ✓ Clean |
CCC1(C#N)CCN(c2c(C(=O)N3CCN(S(C)(=O)=O)CC3)cnc3…
|
| ASD ChEMBL | P00352 | 7.90 ~12.6 nM | 286.4 Da LogP 4.09 TPSA 34.1 | ✓ Ro5 | ✓ Clean |
C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2CC[C@]4([C@H]…
|
| CHEMBL1200916 ChEMBL | P00352 | 7.90 ~12.6 nM | 407.0 Da LogP 6.31 TPSA 6.5 | 1 viol. | ✓ Clean |
CSc1ccc2c(c1)N(CCC1CCCCN1C)c1ccccc1S2.Cl
|
| CHEMBL1406724 ChEMBL | P00352 | 7.90 ~12.6 nM | 250.3 Da LogP 3.12 TPSA 42.0 | ✓ Ro5 | ✓ Clean |
CSc1ccccc1C(=O)Nc1nccs1
|
| CHEMBL1556750 ChEMBL | P00352 | 7.90 ~12.6 nM | 272.7 Da LogP 2.79 TPSA 41.5 | ✓ Ro5 | ✓ Clean |
O=C(CCl)NN=C(c1ccccc1)c1ccccc1
|
| CHEMBL4202477 ChEMBL | P00352 | 7.89 ~12.9 nM | 435.5 Da LogP 4.66 TPSA 53.5 | ✓ Ro5 | ✓ Clean |
CC1(C)CC=C(c2c(C(=O)N3CCN(C(=O)C4CC4)CC3)cnc3cc…
|
| CHEMBL4204486 ChEMBL | P00352 | 7.89 ~12.9 nM | 485.0 Da LogP 4.80 TPSA 77.3 | ✓ Ro5 | ✓ Clean |
N#CC1(c2ccc(-c3c(C(=O)N4CCN(C(=O)C5CC5)CC4)cnc4…
|
| CHEMBL4204489 ChEMBL | P00352 | 7.89 ~12.9 nM | 489.6 Da LogP 3.98 TPSA 80.5 | ✓ Ro5 | ✓ Clean |
N#CC1(CC2CC2)CCN(c2c(C(=O)N3CCN(C(=O)C4CC4)CC3)…
|
| CHEMBL4214314 ChEMBL | P00352 | 7.89 ~12.9 nM | 485.0 Da LogP 2.93 TPSA 75.2 | ✓ Ro5 | ✓ Clean |
O=C(c1cnc2ccc(Cl)cc2c1N1CCC2(CC1)OCCO2)N1CCN(C(…
|
| CHEMBL1347603 ChEMBL | P00352 | 7.85 ~14.1 nM | 420.5 Da LogP 3.68 TPSA 80.1 | ✓ Ro5 | ✓ Clean |
CCOC(=O)N1CCN(C(=O)c2oc(=O)c3ccccc3c2-c2ccc(C)c…
|
| CHEMBL1392444 ChEMBL | P00352 | 7.85 ~14.1 nM | 296.4 Da LogP 3.15 TPSA 32.3 | ✓ Ro5 | ✓ Clean |
O=C(NC(=S)N1CCCc2ccccc21)c1ccccc1
|
| CHEMBL4203073 ChEMBL | P00352 | 7.85 ~14.1 nM | 528.1 Da LogP 4.64 TPSA 80.5 | 1 viol. | ✓ Clean |
N#CC1(c2ccccc2)CCN(c2c(C(=O)N3CCN(C(=O)C4CC4)CC…
|
| CHEMBL4208724 ChEMBL | P00352 | 7.85 ~14.1 nM | 506.6 Da LogP 4.09 TPSA 94.4 | 1 viol. | ✓ Clean |
CS(=O)(=O)N1CCN(C(=O)c2cnc3ccc(F)cc3c2-c2ccc(C3…
|
| CHEMBL4213024 ChEMBL | P00352 | 7.85 ~14.1 nM | 550.7 Da LogP 3.00 TPSA 100.8 | 1 viol. | ✓ Clean |
CN(C)S(=O)(=O)N1CCN(C(=O)c2cnc3ccc(F)cc3c2N2CCC…
|
| CHEMBL4214162 ChEMBL | P00352 | 7.85 ~14.1 nM | 459.6 Da LogP 5.03 TPSA 53.5 | 1 viol. | ✓ Clean |
CC(C)(C)c1ccc(-c2c(C(=O)N3CCN(C(=O)C4CC4)CC3)cn…
|
| CHEMBL4216465 ChEMBL | P00352 | 7.85 ~14.1 nM | 533.7 Da LogP 3.02 TPSA 106.8 | 1 viol. | ✓ Clean |
COc1ccc2c(N3CCC(C#N)(c4ccccc4)CC3)c(C(=O)N3CCN(…
|
| CHEMBL4209360 ChEMBL | P00352 | 7.82 ~15.1 nM | 463.6 Da LogP 3.59 TPSA 80.5 | ✓ Ro5 | ✓ Clean |
CCC1(C#N)CCN(c2c(C(=O)N3CCN(C(=O)C4CC4)CC3)cnc3…
|
| CHEMBL4214533 ChEMBL | P00352 | 7.82 ~15.1 nM | 538.1 Da LogP 3.67 TPSA 97.6 | 1 viol. | ✓ Clean |
CS(=O)(=O)N1CCN(C(=O)c2cnc3ccc(Cl)cc3c2N2CCC(C#…
|
| CHEMBL1324679 ChEMBL | P00352 | 7.80 ~15.8 nM | 343.4 Da LogP 2.16 TPSA 77.1 | ✓ Ro5 | ✓ Clean |
CN(C)C(=O)CSc1nnc(-c2ccncc2)n1Cc1ccco1
|
| CHEMBL1471745 ChEMBL | P00352 | 7.80 ~15.8 nM | 261.4 Da LogP 3.14 TPSA 29.5 | ✓ Ro5 | ✓ Clean |
CCOc1ccc(C(=O)CCN2CCCCC2)cc1
|
| CHEMBL1514398 ChEMBL | P00352 | 7.80 ~15.8 nM | 489.6 Da LogP 3.23 TPSA 100.2 | ✓ Ro5 | ✓ Clean |
CO[C@@H]1COC(=O)CCC[C@@H](C)[C@H](OC)COC(=O)[C@…
|
| CHEMBL1526262 ChEMBL | P00352 | 7.80 ~15.8 nM | 340.3 Da LogP 4.41 TPSA 64.4 | ✓ Ro5 | ✓ Clean |
Cc1ccccc1OCCNc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
|
| CHEMBL1539436 ChEMBL | P00352 | 7.80 ~15.8 nM | 401.5 Da LogP 2.47 TPSA 95.6 | ✓ Ro5 | ✓ Clean |
CNC(=O)c1ccccc1NC(=O)c1cccc(S(=O)(=O)N2CCCCC2)c1
|
| CHEMBL275742 ChEMBL | P00352 | 7.80 ~15.8 nM | 259.3 Da LogP 2.58 TPSA 41.5 | ✓ Ro5 | ✓ Clean |
CC(C)NC[C@@H](O)COc1cccc2ccccc12
|
| CHEMBL4209616 ChEMBL | P00352 | 7.80 ~15.8 nM | 496.5 Da LogP 3.45 TPSA 94.4 | ✓ Ro5 | ✓ Clean |
CS(=O)(=O)N1CCN(C(=O)c2cnc3ccc(F)cc3c2-c2ccc(C3…
|
| CHEMBL1341327 ChEMBL | P00352 | 7.77 ~17.0 nM | 470.5 Da LogP 3.43 TPSA 87.2 | ✓ Ro5 | ✓ Clean |
COc1ccc(S(=O)(=O)c2cnc3ccc(OC)cc3c2N2CCC3(CC2)O…
|
| CHEMBL4204849 ChEMBL | P00352 | 7.77 ~17.0 nM | 456.6 Da LogP 4.21 TPSA 77.3 | ✓ Ro5 | ✓ Clean |
N#CC1(c2ccc(-c3c(C(=O)N4CCN(C(=O)C5CC5)CC4)cnc4…
|
| CHEMBL4214428 ChEMBL | P00352 | 7.77 ~17.0 nM | 437.6 Da LogP 3.12 TPSA 80.5 | ✓ Ro5 | ✓ Clean |
CC1(C#N)CCN(c2c(C(=O)N3CCN(C(=O)C4CC4)CC3)cnc3c…
|
| CHEMBL1429775 ChEMBL | P00352 | 7.75 ~17.8 nM | 359.9 Da LogP 3.51 TPSA 38.8 | ✓ Ro5 | ✓ Clean |
Cl.O=C(CCN1CCc2ccccc2C1)c1ccc2c(c1)OCCO2
|
| CHEMBL1507462 ChEMBL | P00352 | 7.75 ~17.8 nM | 308.4 Da LogP 2.95 TPSA 49.4 | ✓ Ro5 | ✓ Clean |
O=C(CN1CCCC1)Nc1ccccc1C(=O)c1ccccc1
|
| CHEMBL4209231 ChEMBL | P00352 | 7.75 ~17.8 nM | 536.6 Da LogP 2.75 TPSA 90.9 | 1 viol. | ✓ Clean |
CS(=O)(=O)N1CCN(C(=O)c2cnc3ccc(F)cc3c2N2CCC3(CC…
|
| WI5 ChEMBL | P00352 | 7.75 ~17.8 nM | 426.5 Da LogP 4.60 TPSA 43.7 | ✓ Ro5 | ✓ Clean |
Cc1c(c2cccc3c2n1[C@@H](CO3)CN4CCOCC4)C(=O)c5ccc…
|
| CHEMBL1594492 ChEMBL | P00352 | 7.72 ~19.1 nM | 364.3 Da LogP 3.33 TPSA 62.7 | ✓ Ro5 | ✓ Clean |
CC(C)OCCCN=C(S)NNC(=O)c1ccc(Cl)c(Cl)c1
|
| CHEMBL4203770 ChEMBL | P00352 | 7.72 ~19.1 nM | 468.5 Da LogP 2.41 TPSA 75.2 | ✓ Ro5 | ✓ Clean |
O=C(c1cnc2ccc(F)cc2c1N1CCC2(CC1)OCCO2)N1CCN(C(=…
|
| CHEMBL4210851 ChEMBL | P00352 | 7.72 ~19.1 nM | 478.6 Da LogP 4.62 TPSA 56.8 | ✓ Ro5 | ✓ Clean |
O=C(c1cnc2ccc(F)cc2c1N1CCC2(CCCCC2)CC1)N1CCN(C(…
|
| CHEMBL4216402 ChEMBL | P00352 | 7.72 ~19.1 nM | 480.6 Da LogP 2.28 TPSA 84.4 | ✓ Ro5 | ✓ Clean |
COc1ccc2ncc(C(=O)N3CCN(C(=O)C4CC4)CC3)c(N3CCC4(…
|
| 3XG ChEMBL | P00352 | 7.70 ~20.0 nM | 431.6 Da LogP 3.75 TPSA 64.4 | ✓ Ro5 | ✓ Clean |
CCOC(=O)CSC1=Nc2c3ccccc3sc2C(=O)N1CCCN4CCCC4
|
| CHEMBL120563 ChEMBL | P00352 | 7.70 ~20.0 nM | 240.4 Da LogP 2.06 TPSA 6.5 | ✓ Ro5 | ✓ Clean |
CN(C)C(=S)SSC(=S)N(C)C
|
| CHEMBL1321591 ChEMBL | P00352 | 7.70 ~20.0 nM | 290.8 Da LogP 4.38 TPSA 50.4 | ✓ Ro5 | ✓ Clean |
CCOc1ccccc1NC(=O)Nc1ccc(Cl)cc1
|
| CHEMBL1364014 ChEMBL | P00352 | 7.70 ~20.0 nM | 374.8 Da LogP 4.64 TPSA 68.3 | ✓ Ro5 | ✓ Clean |
Cc1ccc(S(=O)(=O)Nc2cccnc2Oc2ccc(Cl)cc2)cc1
|
| CHEMBL1388301 ChEMBL | P00352 | 7.70 ~20.0 nM | 307.4 Da LogP 2.70 TPSA 65.0 | ✓ Ro5 | ✓ Clean |
CCOC(=O)CSc1nnc2c(n1)C1(C)CCC2C1(C)C
|
| CHEMBL3212784 ChEMBL | P00352 | 7.70 ~20.0 nM | 232.3 Da LogP 2.49 TPSA 41.5 | ✓ Ro5 | ✓ Clean |
CC1(C)C2CC=C(/C=N/NC(=O)C3CC3)C1C2
|
| CHEMBL445719 ChEMBL | P00352 | 7.70 ~20.0 nM | 260.3 Da LogP 1.08 TPSA 57.7 | ✓ Ro5 | ✓ Clean |
CCN(CC)C(=O)CN1C(=O)C(=O)c2ccccc21
|
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 |
|---|---|---|---|---|---|
| ZINC1073236208 ZINC | 1.000 | 286.4 Da LogP 4.09 TPSA 34.1 | ✓ Ro5 | ✓ Clean |
C[C@@]12CCC(=O)C=C1CC[C@@H]1[C@H]2CC[C@@]2(C)C(…
|
| ZINC1075482 ZINC | 1.000 | 384.4 Da LogP 0.27 TPSA 96.6 | ✓ Ro5 | ✓ Clean |
O=c1c2cc3c(=O)n(C[C@H]4CCCO4)c(=O)c3cc2c(=O)n1C…
|
| ZINC1075487 ZINC | 1.000 | 384.4 Da LogP 0.27 TPSA 96.6 | ✓ Ro5 | ✓ Clean |
O=c1c2cc3c(=O)n(C[C@@H]4CCCO4)c(=O)c3cc2c(=O)n1…
|
| 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
|
| ZINC120294 ZINC | 1.000 | 286.4 Da LogP 4.09 TPSA 34.1 | ✓ Ro5 | ✓ Clean |
C[C@]12CC[C@@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C…
|
| ZINC12385735 ZINC | 1.000 | 384.9 Da LogP 3.49 TPSA 41.4 | ✓ Ro5 | ✓ Clean |
CCn1cc([C@@H]2C[C@H]3CN(Cc4cccc(Cl)c4)C(=O)[C@]…
|
| ZINC12612383 ZINC | 1.000 | 402.5 Da LogP 3.74 TPSA 42.0 | ✓ Ro5 | ✓ Clean |
COc1ccc2c(c1)C=C([C@@H]1C[C@H]3CN(c4ccccc4)C(=O…
|
| ZINC1296322 ZINC | 1.000 | 333.8 Da LogP 3.30 TPSA 56.0 | ✓ Ro5 | ✓ Clean |
Fc1cccc(Cl)c1/C=N/n1c(S)nnc1-c1cccnc1
|
| ZINC1385105 ZINC | 1.000 | 242.2 Da LogP 3.10 TPSA 15.3 | ✓ Ro5 | ✓ Clean |
FC(F)(F)c1ccc2c(c1)N1CCC[C@H]1CN2
|
| ZINC1385106 ZINC | 1.000 | 242.2 Da LogP 3.10 TPSA 15.3 | ✓ Ro5 | ✓ Clean |
FC(F)(F)c1ccc2c(c1)N1CCC[C@@H]1CN2
|
| ZINC142862208 ZINC | 1.000 | 270.3 Da LogP 4.67 TPSA 17.3 | ✓ Ro5 | ✓ Clean |
c1ccc(-c2ccc3nc(-c4ccccc4)cn3c2)cc1
|
| ZINC1657402 ZINC | 1.000 | 237.3 Da LogP 2.42 TPSA 37.4 | ✓ Ro5 | ✓ Clean |
O=C1C(=O)N(Cc2ccccc2)c2ccccc21
|
| ZINC17146518 ZINC | 1.000 | 286.4 Da LogP 4.09 TPSA 34.1 | ✓ Ro5 | ✓ Clean |
C[C@@]12CCC(=O)C=C1CC[C@H]1[C@@H]3CCC(=O)[C@]3(…
|
| ZINC17146522 ZINC | 1.000 | 286.4 Da LogP 4.09 TPSA 34.1 | ✓ Ro5 | ✓ Clean |
C[C@@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@@]2(C)C…
|
| ZINC1793680 ZINC | 1.000 | 217.3 Da LogP 2.41 TPSA 37.4 | ✓ Ro5 | ✓ Clean |
CCCCCN1C(=O)C(=O)c2ccccc21
|
| ZINC18085176 ZINC | 1.000 | 384.4 Da LogP 0.27 TPSA 96.6 | ✓ Ro5 | ✓ Clean |
O=c1c2cc3c(=O)n(C[C@H]4CCCO4)c(=O)c3cc2c(=O)n1C…
|
| ZINC183610 ZINC | 1.000 | 341.4 Da LogP 3.80 TPSA 67.6 | ✓ Ro5 | Alert |
CCN(CC)c1ccc([C@H]2NC[C@@H](c3ccc([N+](=O)[O-])…
|
| ZINC183612 ZINC | 1.000 | 341.4 Da LogP 3.80 TPSA 67.6 | ✓ Ro5 | Alert |
CCN(CC)c1ccc([C@@H]2NC[C@@H](c3ccc([N+](=O)[O-]…
|
| ZINC183614 ZINC | 1.000 | 341.4 Da LogP 3.80 TPSA 67.6 | ✓ Ro5 | Alert |
CCN(CC)c1ccc([C@H]2NC[C@H](c3ccc([N+](=O)[O-])c…
|
| ZINC183616 ZINC | 1.000 | 341.4 Da LogP 3.80 TPSA 67.6 | ✓ Ro5 | Alert |
CCN(CC)c1ccc([C@@H]2NC[C@H](c3ccc([N+](=O)[O-])…
|
| ZINC1846309 ZINC | 1.000 | 223.2 Da LogP -0.38 TPSA 106.9 | ✓ Ro5 | ✓ Clean |
O=C(O)[C@H]1C[C@@H](CP(=O)(O)O)CCN1
|
| ZINC19074752 ZINC | 1.000 | 359.5 Da LogP 4.46 TPSA 58.7 | ✓ Ro5 | ✓ Clean |
N#CCSc1nc2sc3c(c2c(=O)n1C1CCCCC1)CCCC3
|
| ZINC2046798 ZINC | 1.000 | 286.4 Da LogP 4.09 TPSA 34.1 | ✓ Ro5 | ✓ Clean |
C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@@]2(C)C(…
|
| ZINC2122814 ZINC | 1.000 | 286.4 Da LogP 4.09 TPSA 34.1 | ✓ Ro5 | ✓ Clean |
C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@]43C)[C@H…
|
| ZINC2276110 ZINC | 1.000 | 306.1 Da LogP 3.72 TPSA 37.4 | ✓ Ro5 | ✓ Clean |
O=C1C(=O)N(Cc2ccc(Cl)c(Cl)c2)c2ccccc21
|
| ZINC2276591 ZINC | 1.000 | 291.4 Da LogP 2.82 TPSA 58.7 | ✓ Ro5 | ✓ Clean |
C=CCn1c(SCC#N)nc2sc(CC)cc2c1=O
|
| ZINC242958 ZINC | 1.000 | 212.2 Da LogP 2.63 TPSA 37.3 | ✓ Ro5 | ✓ Clean |
CC(C)CC[P@@](=O)(O)c1ccccc1
|
| ZINC253532761 ZINC | 1.000 | 286.4 Da LogP 4.09 TPSA 34.1 | ✓ Ro5 | ✓ Clean |
C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@…
|
| ZINC25783468 ZINC | 1.000 | 426.5 Da LogP 4.60 TPSA 43.7 | ✓ Ro5 | ✓ Clean |
Cc1c(C(=O)c2cccc3ccccc23)c2cccc3c2n1[C@H](CN1CC…
|
| ZINC28766051 ZINC | 1.000 | 426.5 Da LogP 4.60 TPSA 43.7 | ✓ Ro5 | ✓ Clean |
Cc1c(C(=O)c2cccc3ccccc23)c2cccc3c2n1[C@@H](CN1C…
|
| ZINC2962002 ZINC | 1.000 | 431.6 Da LogP 3.75 TPSA 64.4 | ✓ Ro5 | ✓ Clean |
CCOC(=O)CSc1nc2c(sc3ccccc32)c(=O)n1CCCN1CCCC1
|
| ZINC333360 ZINC | 1.000 | 206.3 Da LogP 1.42 TPSA 35.5 | ✓ Ro5 | ✓ Clean |
CN1C(=S)S[C@@](C)(NO)C1(C)C
|
| ZINC333363 ZINC | 1.000 | 206.3 Da LogP 1.42 TPSA 35.5 | ✓ Ro5 | ✓ Clean |
CN1C(=S)S[C@](C)(NO)C1(C)C
|
| ZINC3871562 ZINC | 1.000 | 286.4 Da LogP 4.09 TPSA 34.1 | ✓ Ro5 | ✓ Clean |
C[C@@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@@]2(C)C…
|
| ZINC4081961 ZINC | 1.000 | 286.4 Da LogP 4.09 TPSA 34.1 | ✓ Ro5 | ✓ Clean |
C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@…
|
| ZINC4081965 ZINC | 1.000 | 286.4 Da LogP 4.09 TPSA 34.1 | ✓ Ro5 | ✓ Clean |
C[C@]12CC[C@@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C…
|
| ZINC4217444 ZINC | 1.000 | 223.2 Da LogP -0.38 TPSA 106.9 | ✓ Ro5 | ✓ Clean |
O=C(O)[C@@H]1C[C@H](CP(=O)(O)O)CCN1
|
| ZINC4245504 ZINC | 1.000 | 203.3 Da LogP 2.80 TPSA 20.3 | ✓ Ro5 | ✓ Clean |
Cc1cc(C=O)ccc1N1CCCCC1
|
| ZINC4428526 ZINC | 1.000 | 286.4 Da LogP 4.09 TPSA 34.1 | ✓ Ro5 | ✓ Clean |
C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@…
|
| ZINC4521155 ZINC | 1.000 | 286.4 Da LogP 4.09 TPSA 34.1 | ✓ Ro5 | ✓ Clean |
C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@…
|
| ZINC4534097 ZINC | 1.000 | 286.4 Da LogP 4.09 TPSA 34.1 | ✓ Ro5 | ✓ Clean |
C[C@@]12CCC(=O)C=C1CC[C@H]1[C@H]2CC[C@@]2(C)C(=…
|
| ZINC4758892 ZINC | 1.000 | 286.4 Da LogP 4.09 TPSA 34.1 | ✓ Ro5 | ✓ Clean |
C[C@@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C…
|
| ZINC517085 ZINC | 1.000 | 312.4 Da LogP 2.96 TPSA 66.0 | ✓ Ro5 | ✓ Clean |
COc1ccc(-c2nnc(SCc3ccccc3)n2N)cc1
|
| ZINC522492 ZINC | 1.000 | 249.3 Da LogP 2.78 TPSA 37.4 | ✓ Ro5 | ✓ Clean |
O=C1C=CC(=O)N1c1cccc(-c2ccccc2)c1
|
| ZINC56654 ZINC | 1.000 | 260.2 Da LogP 2.86 TPSA 61.8 | ✓ Ro5 | ✓ Clean |
COc1c2occc2c(OC)c2c(=O)cc(C)oc12
|
| ZINC5881455 ZINC | 1.000 | 286.4 Da LogP 4.09 TPSA 34.1 | ✓ Ro5 | ✓ Clean |
C[C@@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C…
|
| ZINC8828622 ZINC | 1.000 | 236.4 Da LogP 3.41 TPSA 24.4 | ✓ Ro5 | ✓ Clean |
SC1=NC2=C(CCCC2)C2(CCCCC2)N1
|
| 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
|
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.