Protein target profile
KP13_02494
5-carboxymethyl-2-hydroxymuconate semialdehyde dehydrogenase
Length
488
Pocket druggability
0.699
Direct ligand evidence
0
165 total records
Functional annotation
0 EC
4 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
Core gene across strains
Marked as conserved by both pan-genome tools: Roary and CoreCruncher.
Moderate predicted binding pocket
FPocket selected-pocket score 0.70. This supports review but is not experimental validation.
Second pocket predictor agrees
P2Rank predicted binding-site probability 0.97.
Structure available
AlphaFold DB model + ColabFold model
Review the complete evidence below
Risks to review
Human similarity
Top human hit identity: 42.348%. This target also has a predicted binding pocket (FPocket 0.70) — check the ligand evidence before deprioritizing on off-target risk alone.
Microbiome similarity
57 of 4744 screened genomes (1.2%) have a significant similarity hit. This target also has a predicted binding pocket (FPocket 0.70) — 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 (%)
- 42.348 Lower values reduce human off-target concern.
- Human E-value
- 4.01e-138
- Gut microbiome similarity
- 1.2% of screened genomes Lower prevalence suggests narrower overlap with the screened gut microbiome.
Essentiality
- Essential (DEG)
- Y
- DEG identity (%)
- 40.86 Higher values support similarity to known essential genes.
- DEG E-value
- 4.95e-106 Smaller values mean stronger essential-gene similarity.
Localization
- Localization
- Cytoplasmic
Structure confidence
- ColabFold pLDDT
- 97.32 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
0.699
P2Rank
0.969
ColabFold model
Core conservation
Conserved core gene
Gut microbiome
57 / 4744
genomes with a hit
Cross-references
External database identifiers for this protein, its structures, ligands, and metabolic reactions.
Sequence
Chemistry
ChEMBL
CHEMBL3660752
ChEMBL
CHEMBL113123
ChEMBL
CHEMBL112696
ChEMBL
CHEMBL3660748
ChEMBL
CHEMBL3660728
ChEMBL
CHEMBL3660742
ChEMBL
CHEMBL3660747
ChEMBL
CHEMBL3660751
ChEMBL
CHEMBL3660739
ChEMBL
CHEMBL3660744
ChEMBL
CHEMBL3660749
ChEMBL
CHEMBL3660730
ChEMBL
CHEMBL3660732
ChEMBL
DWT
ChEMBL
CHEMBL3660738
ChEMBL
CHEMBL112007
ChEMBL
CHEMBL113640
ChEMBL
CHEMBL3660726
ChEMBL
CHEMBL3660727
ChEMBL
CHEMBL3660735
ChEMBL
DXH
ChEMBL
CHEMBL3660731
ChEMBL
CHEMBL3660741
ChEMBL
CHEMBL3660745
ChEMBL
CHEMBL3660743
ChEMBL
CHEMBL3660722
ChEMBL
CHEMBL3667538
ChEMBL
CHEMBL3667541
ChEMBL
CHEMBL3667547
ChEMBL
CHEMBL5723324
ChEMBL
CHEMBL4876602
ChEMBL
CHEMBL3660746
ChEMBL
CHEMBL114083
ChEMBL
CHEMBL114397
ChEMBL
CHEMBL115092
ChEMBL
CHEMBL486422
ChEMBL
CHEMBL3660736
ChEMBL
CHEMBL3660716
ChEMBL
CHEMBL3128207
ChEMBL
CHEMBL4861872
ChEMBL
CHEMBL3660712
ChEMBL
CHEMBL3660721
ChEMBL
CHEMBL4859904
ChEMBL
CHEMBL3667535
ChEMBL
CHEMBL3660740
ChEMBL
CHEMBL113113
ChEMBL
CHEMBL4848258
ChEMBL
CHEMBL115109
ChEMBL
CHEMBL3660725
ChEMBL
CHEMBL3660719
ChEMBL
CHEMBL4213331
ChEMBL
CHEMBL4875157
ChEMBL
CHEMBL4848831
ChEMBL
CHEMBL3660723
ChEMBL
CHEMBL3660733
ChEMBL
CHEMBL4090473
ChEMBL
CHEMBL4855442
ChEMBL
CHEMBL109641
ChEMBL
CHEMBL113586
ChEMBL
CHEMBL132065
ChEMBL
CHEMBL3128203
ChEMBL
CHEMBL4849624
ChEMBL
CHEMBL3667536
ChEMBL
CHEMBL3915386
ChEMBL
CHEMBL4847114
ChEMBL
CHEMBL4874309
ChEMBL
A5Y
ChEMBL
CHEMBL113058
ChEMBL
CHEMBL4642789
ChEMBL
CHEMBL4876076
ChEMBL
CHEMBL262662
ChEMBL
CHEMBL326803
ChEMBL
CHEMBL4214509
ChEMBL
CHEMBL4217452
ChEMBL
CHEMBL4862833
ChEMBL
CHEMBL4863668
ChEMBL
CHEMBL4873315
ChEMBL
CHEMBL109649
ChEMBL
CHEMBL111984
ChEMBL
CHEMBL4078971
ChEMBL
CHEMBL4081886
ChEMBL
CHEMBL4873090
ChEMBL
CHEMBL3660724
ChEMBL
CHEMBL1349972
ChEMBL
CHEMBL3667539
ChEMBL
CHEMBL3667548
ChEMBL
CHEMBL4205216
ChEMBL
CHEMBL4216790
ChEMBL
CHEMBL3660729
ChEMBL
CHEMBL4846491
ChEMBL
CHEMBL112165
ChEMBL
CHEMBL4213859
ChEMBL
CW2
ChEMBL
CHEMBL4852411
ChEMBL
CHEMBL3667537
ChEMBL
CHEMBL112865
ChEMBL
CHEMBL4868666
ChEMBL
CHEMBL109868
ChEMBL
CHEMBL4846203
ChEMBL
CHEMBL3660734
Sequence
Primary amino-acid sequence viewer.
MKKINHWINGKNVAGADYFHTTNPATGEVLAEVASGGEAEINQAVAAAKEAFPKWANLPMKERARLMRRLGDLIDQNVPEIAAMETADTGLPIHQTKNVLIPRASHNFEFFAEVCQQMNGKTYPVDDKMLNYTLVQPVGVCALVSPWNVPFMTATWKVAPCLALGNTAVLKMSELSPLTADRLGELALEAGIPAGVLNVVQGYGATAGDALVRHHDVRAVSFTGGTATGRNIMKNAGLKKYSMELGGKSPVLIFEDADIERALDAALFTIFSINGERCTAGSRIFIQQSIYPEFVKRFAERANRLRVGDPTDPNTQVGALISQQHWEKVSGYIRLGIEEGATLLAGGADKPSDLPAHLKAGNFLRPTVLADVDNRMRVAQEEIFGPVACLLPFKDEAEGLRLANDVEYGLASYIWTQDVSKVLRLARGIEAGMVFVNTQNVRDLRQPFGGVKASGTGREGGEYSFEVFAEMKNVCISMGDHPIPKWGV
Functional annotations
Enzyme classification and Gene Ontology terms linked to this protein.
4 GO
Gene Ontology (GO)
4- 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:1901023 The chemical reactions and pathways resulting in the breakdown of 4-hydroxyphenylacetate.
- GO:0018480 Catalysis of the reaction: 5-carboxymethyl-2-hydroxymuconate semialdehyde + H2O + NAD+ = 5-carboxymethyl-2-hydroxymuconate + NADH + H+.
Sequence domains and features
Domain and signature matches imported from InterPro and related databases.
18 records
Show feature table
| Start | End | DB | Term | Name |
|---|---|---|---|---|
| 247 | 447 | Gene3D | G3DSA:3.40.309.10 | Aldehyde Dehydrogenase; Chain A, domain 2 |
| 247 | 447 | InterPro | IPR016163 | Aldehyde dehydrogenase, C-terminal |
| 4 | 487 | NCBIfam | TIGR02299 | 5-carboxymethyl-2-hydroxymuconate semialdehyde dehydrogenase |
| 4 | 487 | InterPro | IPR011985 | 5-carboxymethyl-2-hydroxymuconate semialdehyde dehydrogenase |
| 21 | 476 | CDD | cd07093 | ALDH_F8_HMSADH |
| 1 | 481 | PANTHER | PTHR43720 | 2-AMINOMUCONIC SEMIALDEHYDE DEHYDROGENASE |
| 243 | 250 | ProSitePatterns | PS00687 | Aldehyde dehydrogenases glutamic acid active site. |
| 243 | 250 | InterPro | IPR029510 | Aldehyde dehydrogenase, glutamic acid active site |
| 247 | 443 | FunFam | G3DSA:3.40.309.10:FF:000012 | Betaine aldehyde dehydrogenase |
| 14 | 272 | FunFam | G3DSA:3.40.605.10:FF:000001 | Aldehyde dehydrogenase 1 |
| 17 | 474 | Pfam | PF00171 | Aldehyde dehydrogenase family |
| 17 | 474 | InterPro | IPR015590 | Aldehyde dehydrogenase domain |
| 3 | 480 | SUPERFAMILY | SSF53720 | ALDH-like |
| 3 | 480 | InterPro | IPR016161 | Aldehyde/histidinol dehydrogenase |
| 271 | 282 | ProSitePatterns | PS00070 | Aldehyde dehydrogenases cysteine active site. |
| 271 | 282 | InterPro | IPR016160 | Aldehyde dehydrogenase, cysteine active site |
| 15 | 472 | Gene3D | G3DSA:3.40.605.10 | Aldehyde Dehydrogenase; Chain A, domain 1 |
| 15 | 472 | InterPro | IPR016162 | Aldehyde dehydrogenase, N-terminal |
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
0.699
Likely same site as P2Rank 1
1.7 Å
15 shared residues
88% of smaller site
Show in viewer
Surrounding area
Site 2
FPocket #12
0.652
Surrounding area
Binding pockets · P2Rank
Probability: high ≥ 0.5 · medium 0.2–0.49 · low < 0.2
Site 1
P2Rank #1
0.969
Likely same site as FPocket 2
1.7 Å
15 shared residues
88% of smaller site
Show in viewer
Surrounding area
Site 2
P2Rank #2
0.048
Surrounding area
Site 3
P2Rank #3
0.006
Surrounding area
Site 4
P2Rank #4
0.006
Surrounding area
Site 5
P2Rank #5
0.002
Surrounding area
Residue sets
UniProt: Active site:244-244
Binding pockets · FPocket
Druggability: high ≥ 0.7 · medium 0.4–0.69 · low < 0.4
Site 1
FPocket #1
0.93
Likely same site as P2Rank 2
5.4 Å
21 shared residues
91% 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
0.935
Surrounding area
Site 2
P2Rank #2
0.861
Likely same site as FPocket 1
5.4 Å
21 shared residues
91% of smaller site
Show in viewer
Surrounding area
Site 3
P2Rank #3
0.044
Surrounding area
Site 4
P2Rank #4
0.023
Surrounding area
Site 5
P2Rank #5
0.013
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_A0A0H3GM33
|
AlphaFold DB | — | — | full sequence | — | Viewing |
|
ColabFold
KP13_02494
|
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.
165 records
Chemistry signal
Structural and bioactivity evidence are both available for this target.
Direct evidence
0
same-protein records
Transferred evidence
115
records from similar proteins
Structural ligands
15
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 |
|---|---|---|---|---|---|---|
| 2NO RCSB PDB | P05091 | 46.0 Da LogP 0.10 TPSA 49.3 | ✓ Ro5 | ✓ Clean |
N(=O)[O]
|
|
| 2VS RCSB PDB | Q83V33 | 142.1 Da LogP 0.27 TPSA 74.6 | ✓ Ro5 | ✓ Clean |
C(=C/C=O)\C=C(\C(=O)O)/O
|
|
| 3AK RCSB PDB | P05091 | 237.3 Da LogP 2.42 TPSA 37.4 | ✓ Ro5 | ✓ Clean |
c1ccc(cc1)CN2c3ccccc3C(=O)C2=O
|
|
| 6OA RCSB PDB | Q83V33 | 144.1 Da LogP 0.06 TPSA 77.8 | ✓ Ro5 | ✓ Clean |
C(/C=C/C=C(/C(=O)O)\O)O
|
|
| 6OD RCSB PDB | Q83V33 | 141.1 Da LogP -0.33 TPSA 80.4 | ✓ Ro5 | ✓ Clean |
C(=C/C=O)\C=C(/C(=O)O)\N
|
|
| 6OH RCSB PDB | Q83V33 | 142.1 Da LogP 0.27 TPSA 74.6 | ✓ Ro5 | ✓ Clean |
C(=C/C=O)\C=C(/C(=O)O)\O
|
|
| 6UN RCSB PDB | Q83V33 | 142.1 Da LogP 0.27 TPSA 74.6 | ✓ Ro5 | ✓ Clean |
C(=C/C(=O)C(=O)O)\C=C\O
|
|
| BTB RCSB PDB | P05091 | 209.2 Da LogP -3.01 TPSA 104.4 | ✓ Ro5 | ✓ Clean |
C(CO)N(CCO)C(CO)(CO)CO
|
|
| BXB RCSB PDB | P05091 | 324.2 Da LogP 3.65 TPSA 47.6 | ✓ Ro5 | ✓ Clean |
c1cc(c(c(c1)Cl)C(=O)NCc2ccc3c(c2)OCO3)Cl
|
|
| CRD RCSB PDB | P05091 | 70.1 Da LogP 0.76 TPSA 17.1 | ✓ Ro5 | ✓ Clean |
C\C=C\C=O
|
|
| I3E RCSB PDB | P05091 | 162.2 Da LogP 2.84 TPSA 17.1 | ✓ Ro5 | ✓ Clean |
CCc1ccc(cc1)C(=O)CC
|
|
| 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)…
|
|
| TNG RCSB PDB | P05091 | 227.1 Da LogP -1.02 TPSA 157.1 | ✓ Ro5 | ✓ Clean |
C(C(CO[N+](=O)[O-])O[N+](=O)[O-])O[N+](=O)[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 |
|---|---|---|---|---|---|---|
| CHEMBL3660752 ChEMBL | P05091 | 8.64 ~2.3 nM | 591.7 Da LogP 4.04 TPSA 126.2 | 1 viol. | ✓ Clean |
CN(C(=O)OC(C)(C)C)C1(C(=O)N2CC(C#Cc3ccc4c(=O)c(…
|
| CHEMBL113123 ChEMBL | P05091 | 8.52 ~3.0 nM | 438.5 Da LogP 6.14 TPSA 97.0 | 1 viol. | ✓ Clean |
O=C(O)CCCCCCCCCCOc1ccc2c(=O)c(-c3ccc(O)cc3)coc2…
|
| CHEMBL112696 ChEMBL | P05091 | 8.40 ~4.0 nM | 424.5 Da LogP 5.75 TPSA 97.0 | 1 viol. | ✓ Clean |
O=C(O)CCCCCCCCCOc1ccc2c(=O)c(-c3ccc(O)cc3)coc2c1
|
| CHEMBL3660748 ChEMBL | P05091 | 8.40 ~4.0 nM | 476.6 Da LogP 3.44 TPSA 96.7 | ✓ Ro5 | ✓ Clean |
CS(=O)(=O)Nc1ccc(-c2coc3cc(C#CC4CN(C(=O)C5CCC5)…
|
| CHEMBL3660728 ChEMBL | P05091 | 8.30 ~5.0 nM | 462.5 Da LogP 3.05 TPSA 96.7 | ✓ Ro5 | ✓ Clean |
CS(=O)(=O)Nc1ccc(-c2coc3cc(C#CC4CN(C(=O)C5CC5)C…
|
| CHEMBL3660742 ChEMBL | P05091 | 8.30 ~5.0 nM | 506.6 Da LogP 2.80 TPSA 116.9 | 1 viol. | ✓ Clean |
CC1(O)CC(C(=O)N2CC(C#Cc3ccc4c(=O)c(-c5ccc(NS(C)…
|
| CHEMBL3660747 ChEMBL | P05091 | 8.30 ~5.0 nM | 498.5 Da LogP 3.30 TPSA 96.7 | ✓ Ro5 | ✓ Clean |
CS(=O)(=O)Nc1ccc(-c2coc3cc(C#CC4CN(C(=O)C5CC5(F…
|
| CHEMBL3660751 ChEMBL | P05091 | 8.30 ~5.0 nM | 577.7 Da LogP 3.70 TPSA 135.0 | 1 viol. | ✓ Clean |
CC(C)(C)OC(=O)NC1(C(=O)N2CC(C#Cc3ccc4c(=O)c(-c5…
|
| CHEMBL3660739 ChEMBL | P05091 | 8.22 ~6.0 nM | 512.5 Da LogP 3.69 TPSA 96.7 | 1 viol. | ✓ Clean |
CS(=O)(=O)Nc1ccc(-c2coc3cc(C#CC4CN(C(=O)C5CC(F)…
|
| CHEMBL3660744 ChEMBL | P05091 | 8.22 ~6.0 nM | 492.6 Da LogP 2.68 TPSA 105.9 | ✓ Ro5 | ✓ Clean |
CC1(C(=O)N2CC(C#Cc3ccc4c(=O)c(-c5ccc(NS(C)(=O)=…
|
| CHEMBL3660749 ChEMBL | P05091 | 8.22 ~6.0 nM | 476.6 Da LogP 3.44 TPSA 96.7 | ✓ Ro5 | ✓ Clean |
CC1(C(=O)N2CC(C#Cc3ccc4c(=O)c(-c5ccc(NS(C)(=O)=…
|
| CHEMBL3660730 ChEMBL | P05091 | 8.19 ~6.5 nM | 490.6 Da LogP 3.83 TPSA 96.7 | ✓ Ro5 | ✓ Clean |
CS(=O)(=O)Nc1ccc(-c2coc3cc(C#CC4CCN(C(=O)C5CC5)…
|
| CHEMBL3660732 ChEMBL | P05091 | 8.15 ~7.1 nM | 447.5 Da LogP 4.01 TPSA 94.2 | ✓ Ro5 | ✓ Clean |
CC(C)n1cncc1C#Cc1ccc2c(=O)c(-c3ccc(NS(C)(=O)=O)…
|
| DWT ChEMBL | P30837 | 8.14 ~7.2 nM | 503.5 Da LogP 5.75 TPSA 97.6 | 2 viol. | ✓ Clean |
Cc1ccc(cc1Nc2c3cn(nc3nc(n2)c4cccnc4)C)C(=O)Nc5c…
|
| CHEMBL3660738 ChEMBL | P05091 | 8.10 ~7.9 nM | 480.5 Da LogP 2.68 TPSA 105.9 | ✓ Ro5 | ✓ Clean |
COCCC(=O)N1CC(C#Cc2ccc3c(=O)c(-c4ccc(NS(C)(=O)=…
|
| CHEMBL112007 ChEMBL | P05091 | 8.05 ~8.9 nM | 382.4 Da LogP 4.58 TPSA 97.0 | ✓ Ro5 | ✓ Clean |
O=C(O)CCCCCCOc1ccc2c(=O)c(-c3ccc(O)cc3)coc2c1
|
| CHEMBL113640 ChEMBL | P05091 | 8.05 ~8.9 nM | 368.4 Da LogP 4.19 TPSA 97.0 | ✓ Ro5 | ✓ Clean |
O=C(O)CCCCCOc1ccc2c(=O)c(-c3ccc(O)cc3)coc2c1
|
| CHEMBL3660726 ChEMBL | P05091 | 8.05 ~8.9 nM | 494.6 Da LogP 4.05 TPSA 105.9 | ✓ Ro5 | ✓ Clean |
CC(C)(C)OC(=O)N1CC(C#Cc2ccc3c(=O)c(-c4ccc(NS(C)…
|
| CHEMBL3660727 ChEMBL | P05091 | 8.05 ~8.9 nM | 432.5 Da LogP 2.92 TPSA 109.2 | ✓ Ro5 | ✓ Clean |
CS(=O)(=O)Nc1ccc(-c2coc3cc(C#Cc4cc[nH]c(=O)c4)c…
|
| CHEMBL3660735 ChEMBL | P05091 | 8.05 ~8.9 nM | 506.6 Da LogP 4.19 TPSA 105.9 | 1 viol. | ✓ Clean |
CS(=O)(=O)Nc1ccc(-c2coc3cc(C#CC4CN(C(=O)OC5CCCC…
|
| DXH ChEMBL | P30837 | 8.03 ~9.3 nM | 503.5 Da LogP 5.75 TPSA 97.6 | 2 viol. | ✓ Clean |
Cc1ccc(cc1Nc2c3cnn(c3nc(n2)c4cccnc4)C)C(=O)Nc5c…
|
| CHEMBL3660731 ChEMBL | P05091 | 7.82 ~15.1 nM | 433.5 Da LogP 3.27 TPSA 94.2 | ✓ Ro5 | ✓ Clean |
Cc1ncc(C#Cc2ccc3c(=O)c(-c4ccc(NS(C)(=O)=O)cc4)c…
|
| CHEMBL3660741 ChEMBL | P05091 | 7.82 ~15.1 nM | 452.5 Da LogP 1.63 TPSA 116.9 | ✓ Ro5 | ✓ Clean |
CS(=O)(=O)Nc1ccc(-c2coc3cc(C#CC4CN(C(=O)CO)C4)c…
|
| CHEMBL3660745 ChEMBL | P05091 | 7.82 ~15.1 nM | 466.5 Da LogP 2.02 TPSA 116.9 | ✓ Ro5 | ✓ Clean |
CC(O)C(=O)N1CC(C#Cc2ccc3c(=O)c(-c4ccc(NS(C)(=O)…
|
| CHEMBL3660743 ChEMBL | P05091 | 7.80 ~15.8 nM | 480.5 Da LogP 2.41 TPSA 116.9 | ✓ Ro5 | ✓ Clean |
CC(C)(O)C(=O)N1CC(C#Cc2ccc3c(=O)c(-c4ccc(NS(C)(…
|
| CHEMBL3660722 ChEMBL | P05091 | 7.68 ~20.9 nM | 416.5 Da LogP 3.63 TPSA 89.3 | ✓ Ro5 | ✓ Clean |
CS(=O)(=O)Nc1ccc(-c2coc3cc(C#Cc4cccnc4)ccc3c2=O…
|
| CHEMBL3667538 ChEMBL | P05091 | 7.64 ~22.9 nM | 352.8 Da LogP 3.93 TPSA 62.0 | ✓ Ro5 | ✓ Clean |
Cc1cccc(Cl)c1C(=O)NCc1ccc(-c2cc[nH]c(=O)c2)cc1
|
| CHEMBL3667541 ChEMBL | P05091 | 7.64 ~22.9 nM | 374.8 Da LogP 3.90 TPSA 62.0 | ✓ Ro5 | ✓ Clean |
O=C(NCc1ccc(-c2cc[nH]c(=O)c2)cc1)c1c(F)ccc(F)c1…
|
| CHEMBL3667547 ChEMBL | P05091 | 7.60 ~25.1 nM | 391.2 Da LogP 4.42 TPSA 62.0 | ✓ Ro5 | ✓ Clean |
O=C(NCc1ccc(-c2cc(=O)[nH]cc2F)cc1)c1c(Cl)cccc1Cl
|
| CHEMBL5723324 ChEMBL | P30837 | 7.52 ~30.2 nM | 492.0 Da LogP 5.61 TPSA 74.6 | 1 viol. | ✓ Clean |
COc1cc(Cl)ccc1C1=CN(c2ccc(-c3ccccc3OC)cc2)C2=NC…
|
| 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
|
| CHEMBL3660746 ChEMBL | P05091 | 7.46 ~34.7 nM | 519.6 Da LogP 2.98 TPSA 99.9 | 1 viol. | ✓ Clean |
CN1CCC(C(=O)N2CC(C#Cc3ccc4c(=O)c(-c5ccc(NS(C)(=…
|
| CHEMBL114083 ChEMBL | P05091 | 7.40 ~39.8 nM | 386.4 Da LogP 2.57 TPSA 98.4 | ✓ Ro5 | ✓ Clean |
O=c1c(-c2ccc(O)cc2)coc2cc(OCCOCCOCCO)ccc12
|
| CHEMBL114397 ChEMBL | P05091 | 7.40 ~39.8 nM | 396.4 Da LogP 4.97 TPSA 97.0 | ✓ Ro5 | ✓ Clean |
O=C(O)CCCCCCCOc1ccc2c(=O)c(-c3ccc(O)cc3)coc2c1
|
| CHEMBL115092 ChEMBL | P05091 | 7.40 ~39.8 nM | 282.3 Da LogP 3.56 TPSA 59.7 | ✓ Ro5 | ✓ Clean |
CCOc1ccc2c(=O)c(-c3ccc(O)cc3)coc2c1
|
| CHEMBL486422 ChEMBL | P05091 | 7.40 ~39.8 nM | 416.4 Da LogP 0.34 TPSA 149.8 | ✓ Ro5 | ✓ Clean |
O=c1c(-c2ccc(O)cc2)coc2cc(O[C@@H]3O[C@H](CO)[C@…
|
| CHEMBL3660736 ChEMBL | P05091 | 7.37 ~42.7 nM | 423.5 Da LogP 3.61 TPSA 85.6 | ✓ Ro5 | ✓ Clean |
CS(=O)(=O)Nc1ccc(-c2coc3cc(C#CC4CCOCC4)ccc3c2=O…
|
| CHEMBL3660716 ChEMBL | P05091 | 7.33 ~46.8 nM | 383.4 Da LogP 2.83 TPSA 85.6 | ✓ Ro5 | ✓ Clean |
COCC#Cc1ccc2c(=O)c(-c3ccc(NS(C)(=O)=O)cc3)coc2c1
|
| CHEMBL3128207 ChEMBL | P05091 | 7.30 ~50.1 nM | 330.2 Da LogP 3.22 TPSA 37.4 | ✓ Ro5 | ✓ Clean |
O=C1C(=O)N(CCc2ccccc2)c2ccc(Br)cc21
|
| 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…
|
| CHEMBL3660712 ChEMBL | P05091 | 7.24 ~57.5 nM | 379.4 Da LogP 3.59 TPSA 76.4 | ✓ Ro5 | ✓ Clean |
CS(=O)(=O)Nc1ccc(-c2coc3cc(C#CC4CC4)ccc3c2=O)cc1
|
| CHEMBL3660721 ChEMBL | P05091 | 7.24 ~57.5 nM | 417.4 Da LogP 3.02 TPSA 102.2 | ✓ Ro5 | ✓ Clean |
CS(=O)(=O)Nc1ccc(-c2coc3cc(C#Cc4cncnc4)ccc3c2=O…
|
| 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
|
| CHEMBL3667535 ChEMBL | P05091 | 7.20 ~63.1 nM | 447.3 Da LogP 4.30 TPSA 80.4 | ✓ Ro5 | ✓ Clean |
COCCOc1cc(Cl)c(C(=O)NCc2ccc(-c3cc[nH]c(=O)c3)cc…
|
| CHEMBL3660740 ChEMBL | P05091 | 7.19 ~64.6 nM | 493.6 Da LogP 2.59 TPSA 99.9 | ✓ Ro5 | ✓ Clean |
CN(C)CCC(=O)N1CC(C#Cc2ccc3c(=O)c(-c4ccc(NS(C)(=…
|
| CHEMBL113113 ChEMBL | P05091 | 7.16 ~69.2 nM | 298.3 Da LogP 2.54 TPSA 79.9 | ✓ Ro5 | ✓ Clean |
O=c1c(-c2ccc(O)cc2)coc2cc(OCCO)ccc12
|
| 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
|
| CHEMBL115109 ChEMBL | P05091 | 7.10 ~79.4 nM | 296.3 Da LogP 3.95 TPSA 59.7 | ✓ Ro5 | ✓ Clean |
CC(C)Oc1ccc2c(=O)c(-c3ccc(O)cc3)coc2c1
|
| CHEMBL3660725 ChEMBL | P05091 | 7.07 ~85.1 nM | 522.6 Da LogP 4.83 TPSA 105.9 | 1 viol. | ✓ Clean |
CC(C)(C)OC(=O)N1CCC(C#Cc2ccc3c(=O)c(-c4ccc(NS(C…
|
| CHEMBL3660719 ChEMBL | P05091 | 7.05 ~89.1 nM | 416.5 Da LogP 3.63 TPSA 89.3 | ✓ Ro5 | ✓ Clean |
CS(=O)(=O)Nc1ccc(-c2coc3cc(C#Cc4ccccn4)ccc3c2=O…
|
| 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
|
| CHEMBL3660723 ChEMBL | P05091 | 7.02 ~95.5 nM | 409.5 Da LogP 3.36 TPSA 85.6 | ✓ Ro5 | ✓ Clean |
COCC#Cc1ccc2c(=O)c(-c3ccc(NS(=O)(=O)C4CC4)cc3)c…
|
| CHEMBL3660733 ChEMBL | P05091 | 7.02 ~95.5 nM | 419.5 Da LogP 2.96 TPSA 94.2 | ✓ Ro5 | ✓ Clean |
Cn1cnc(C#Cc2ccc3c(=O)c(-c4ccc(NS(C)(=O)=O)cc4)c…
|
| CHEMBL4090473 ChEMBL | P30837 | 7.02 ~95.5 nM | 268.3 Da LogP 4.03 TPSA 43.4 | ✓ Ro5 | ✓ Clean |
Cc1oc2cc3oc(=O)c4c(c3cc2c1C)CCCC4
|
| 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
|
| CHEMBL109641 ChEMBL | P05091 | 7.00 ~100.0 nM | 353.4 Da LogP 4.06 TPSA 85.7 | ✓ Ro5 | ✓ Clean |
NCCCCCCOc1ccc2c(=O)c(-c3ccc(O)cc3)coc2c1
|
| CHEMBL113586 ChEMBL | P05091 | 7.00 ~100.0 nM | 354.4 Da LogP 3.80 TPSA 97.0 | ✓ Ro5 | ✓ Clean |
O=C(O)CCCCOc1ccc2c(=O)c(-c3ccc(O)cc3)coc2c1
|
| CHEMBL132065 ChEMBL | P05091 | 7.00 ~100.0 nM | 328.3 Da LogP 1.90 TPSA 100.1 | ✓ Ro5 | ✓ Clean |
O=c1c(-c2ccc(O)cc2)coc2cc(OCC(O)CO)ccc12
|
| CHEMBL3128203 ChEMBL | P05091 | 7.00 ~100.0 nM | 297.7 Da LogP 3.58 TPSA 37.4 | ✓ Ro5 | ✓ Clean |
O=C1C(=O)N(C/C=C/c2ccccc2)c2ccc(Cl)cc21
|
| 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
|
| CHEMBL3667536 ChEMBL | P05091 | 6.99 ~102.3 nM | 373.2 Da LogP 4.28 TPSA 62.0 | ✓ Ro5 | ✓ Clean |
O=C(NCc1ccc(-c2cc[nH]c(=O)c2)cc1)c1c(Cl)cccc1Cl
|
| CHEMBL3915386 ChEMBL | P05091 | 6.96 ~109.6 nM | 450.6 Da LogP 3.02 TPSA 79.6 | ✓ Ro5 | ✓ Clean |
CC(C)CN1CC(C#Cc2ccc3c(=O)c(-c4ccc(CN[SH](=O)=O)…
|
| 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…
|
| CHEMBL113058 ChEMBL | P05091 | 6.92 ~120.2 nM | 354.4 Da LogP 4.10 TPSA 79.9 | ✓ Ro5 | ✓ Clean |
O=c1c(-c2ccc(O)cc2)coc2cc(OCCCCCCO)ccc12
|
| 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
|
| CHEMBL262662 ChEMBL | P05091 | 6.89 ~128.8 nM | 452.5 Da LogP 6.53 TPSA 97.0 | 1 viol. | ✓ Clean |
O=C(O)CCCCCCCCCCCOc1ccc2c(=O)c(-c3ccc(O)cc3)coc…
|
| CHEMBL326803 ChEMBL | P05091 | 6.89 ~128.8 nM | 340.3 Da LogP 3.11 TPSA 86.0 | ✓ Ro5 | ✓ Clean |
CCOC(=O)COc1ccc2c(=O)c(-c3ccc(O)cc3)coc2c1
|
| 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
|
| CHEMBL109649 ChEMBL | P05091 | 6.82 ~151.4 nM | 336.4 Da LogP 4.90 TPSA 59.7 | ✓ Ro5 | ✓ Clean |
C=CCCCCOc1ccc2c(=O)c(-c3ccc(O)cc3)coc2c1
|
| CHEMBL111984 ChEMBL | P05091 | 6.82 ~151.4 nM | 276.8 Da LogP 3.79 TPSA 26.3 | ✓ Ro5 | ✓ Clean |
CC1=C(c2ccccc2)C(=O)OC2CC(Cl)CCC12
|
| CHEMBL4078971 ChEMBL | P05091 | 6.82 ~151.4 nM | 264.3 Da LogP 4.31 TPSA 43.4 | ✓ Ro5 | ✓ Clean |
Cc1oc2cc3oc(=O)c4ccccc4c3cc2c1C
|
| CHEMBL4081886 ChEMBL | P05091 | 6.82 ~151.4 nM | 242.3 Da LogP 3.77 TPSA 43.4 | ✓ Ro5 | ✓ Clean |
Cc1c(C)c2c(cc(C)c3c(C)coc32)oc1=O
|
| 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…
|
| CHEMBL3660724 ChEMBL | P05091 | 6.81 ~154.9 nM | 423.5 Da LogP 3.49 TPSA 96.6 | ✓ Ro5 | ✓ Clean |
CS(=O)(=O)Nc1ccc(-c2coc3cc(C#CC4(O)CCCC4)ccc3c2…
|
| CHEMBL1349972 ChEMBL | P30837 | 6.80 ~158.5 nM | 254.3 Da LogP 3.64 TPSA 43.4 | ✓ Ro5 | ✓ Clean |
Cc1oc2cc3oc(=O)c4c(c3cc2c1C)CCC4
|
| CHEMBL3667539 ChEMBL | P05091 | 6.78 ~166.0 nM | 332.4 Da LogP 3.59 TPSA 62.0 | ✓ Ro5 | ✓ Clean |
Cc1cccc(C)c1C(=O)NCc1ccc(-c2cc[nH]c(=O)c2)cc1
|
| CHEMBL3667548 ChEMBL | P05091 | 6.78 ~166.0 nM | 483.2 Da LogP 3.82 TPSA 117.9 | ✓ Ro5 | ✓ Clean |
O=C(NCc1ccc(-c2ccn(COP(=O)(O)O)c(=O)c2)cc1)c1c(…
|
| 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
|
| CHEMBL3660729 ChEMBL | P05091 | 6.76 ~173.8 nM | 422.5 Da LogP 3.18 TPSA 88.4 | ✓ Ro5 | ✓ Clean |
CS(=O)(=O)Nc1ccc(-c2coc3cc(C#CC4CCNCC4)ccc3c2=O…
|
| 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
|
| CHEMBL112165 ChEMBL | P05091 | 6.75 ~177.8 nM | 294.3 Da LogP 3.73 TPSA 59.7 | ✓ Ro5 | ✓ Clean |
C=CCOc1ccc2c(=O)c(-c3ccc(O)cc3)coc2c1
|
| 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
|
| CHEMBL3667537 ChEMBL | P05091 | 6.67 ~213.8 nM | 356.8 Da LogP 3.76 TPSA 62.0 | ✓ Ro5 | ✓ Clean |
O=C(NCc1ccc(-c2cc[nH]c(=O)c2)cc1)c1cccc(F)c1Cl
|
| CHEMBL112865 ChEMBL | P05091 | 6.62 ~239.9 nM | 382.4 Da LogP 4.28 TPSA 86.0 | ✓ Ro5 | ✓ Clean |
CCOC(=O)CCCCOc1ccc2c(=O)c(-c3ccc(O)cc3)coc2c1
|
| 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
|
| CHEMBL109868 ChEMBL | P05091 | 6.60 ~251.2 nM | 325.4 Da LogP 3.28 TPSA 85.7 | ✓ Ro5 | ✓ Clean |
NCCCCOc1ccc2c(=O)c(-c3ccc(O)cc3)coc2c1
|
| 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
|
| CHEMBL3660734 ChEMBL | P05091 | 6.58 ~263.0 nM | 394.5 Da LogP 2.40 TPSA 88.4 | ✓ Ro5 | ✓ Clean |
CS(=O)(=O)Nc1ccc(-c2coc3cc(C#CC4CNC4)ccc3c2=O)c…
|
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
|
| ZINC12374721 ZINC | 1.000 | 416.4 Da LogP 0.34 TPSA 149.8 | ✓ Ro5 | ✓ Clean |
O=c1c(-c2ccc(O)cc2)coc2cc(O[C@@H]3O[C@@H](CO)[C…
|
| 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…
|
| ZINC13424748 ZINC | 1.000 | 416.4 Da LogP 0.34 TPSA 149.8 | ✓ Ro5 | ✓ Clean |
O=c1c(-c2ccc(O)cc2)coc2cc(O[C@@H]3O[C@H](CO)[C@…
|
| ZINC13548856 ZINC | 1.000 | 416.4 Da LogP 0.34 TPSA 149.8 | ✓ Ro5 | ✓ Clean |
O=c1c(-c2ccc(O)cc2)coc2cc(O[C@H]3O[C@H](CO)[C@@…
|
| ZINC142862208 ZINC | 1.000 | 270.3 Da LogP 4.67 TPSA 17.3 | ✓ Ro5 | ✓ Clean |
c1ccc(-c2ccc3nc(-c4ccccc4)cn3c2)cc1
|
| ZINC1615342 ZINC | 1.000 | 209.2 Da LogP -3.01 TPSA 104.4 | ✓ Ro5 | ✓ Clean |
OCCN(CCO)C(CO)(CO)CO
|
| ZINC1657402 ZINC | 1.000 | 237.3 Da LogP 2.42 TPSA 37.4 | ✓ Ro5 | ✓ Clean |
O=C1C(=O)N(Cc2ccccc2)c2ccccc21
|
| ZINC1857536740 ZINC | 1.000 | 416.4 Da LogP 0.34 TPSA 149.8 | ✓ Ro5 | ✓ Clean |
O=c1c(-c2ccc(O)cc2)coc2cc(O[C@@H]3O[C@H](CO)[C@…
|
| ZINC1857776944 ZINC | 1.000 | 330.6 Da LogP 4.68 TPSA 24.1 | ✓ Ro5 | ✓ Clean |
CC(C)=CCCC(C)=CCNCCNC1C2CC3CC(C2)CC1C3
|
| ZINC1857777099 ZINC | 1.000 | 330.6 Da LogP 4.68 TPSA 24.1 | ✓ Ro5 | ✓ Clean |
CC(C)=CCC/C(C)=C/CNCCNC1[C@H]2C[C@@H]3C[C@@H](C…
|
| ZINC18847044 ZINC | 1.000 | 284.3 Da LogP 2.88 TPSA 79.9 | ✓ Ro5 | ✓ Clean |
COc1cc(O)c2c(=O)c(-c3ccc(O)cc3)coc2c1
|
| ZINC19966934 ZINC | 1.000 | 297.7 Da LogP 3.58 TPSA 37.4 | ✓ Ro5 | ✓ Clean |
O=C1C(=O)N(C/C=C/c2ccccc2)c2ccc(Cl)cc21
|
| 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…
|
| ZINC2576398 ZINC | 1.000 | 368.4 Da LogP 3.70 TPSA 78.1 | ✓ Ro5 | ✓ Clean |
O=c1c(-c2ccc(O)cc2)coc2cc(OCCC3OCCCO3)ccc12
|
| ZINC2576403 ZINC | 1.000 | 282.3 Da LogP 3.56 TPSA 59.7 | ✓ Ro5 | ✓ Clean |
CCOc1ccc2c(=O)c(-c3ccc(O)cc3)coc2c1
|
| ZINC2941174 ZINC | 1.000 | 330.2 Da LogP 3.22 TPSA 37.4 | ✓ Ro5 | ✓ Clean |
O=C1C(=O)N(CCc2ccccc2)c2ccc(Br)cc21
|
| ZINC2977810 ZINC | 1.000 | 240.1 Da LogP 1.89 TPSA 46.2 | ✓ Ro5 | ✓ Clean |
Cc1cc(Br)c2c(c1)C(=O)C(=O)N2
|
| ZINC355432 ZINC | 1.000 | 324.2 Da LogP 3.65 TPSA 47.6 | ✓ Ro5 | ✓ Clean |
O=C(NCc1ccc2c(c1)OCO2)c1c(Cl)cccc1Cl
|
| ZINC3892430 ZINC | 1.000 | 262.3 Da LogP 2.04 TPSA 65.7 | ✓ Ro5 | ✓ Clean |
COC(=O)[C@H](C)Oc1ccc2c(C)cc(=O)oc2c1
|
| ZINC39959796 ZINC | 1.000 | 330.6 Da LogP 4.68 TPSA 24.1 | ✓ Ro5 | ✓ Clean |
CC(C)=CCC/C(C)=C/CNCCNC1C2CC3CC(C2)CC1C3
|
| ZINC4098610 ZINC | 1.000 | 416.4 Da LogP 0.34 TPSA 149.8 | ✓ Ro5 | ✓ Clean |
O=c1c(-c2ccc(O)cc2)coc2cc(O[C@@H]3O[C@H](CO)[C@…
|
| 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
|
| ZINC43465480 ZINC | 1.000 | 416.4 Da LogP 0.34 TPSA 149.8 | ✓ Ro5 | ✓ Clean |
O=c1c(-c2ccc(O)cc2)coc2cc(O[C@H]3O[C@H](CO)[C@H…
|
| ZINC4349762 ZINC | 1.000 | 416.4 Da LogP 0.34 TPSA 149.8 | ✓ Ro5 | ✓ Clean |
O=c1c(-c2ccc(O)cc2)coc2cc(O[C@@H]3O[C@@H](CO)[C…
|
| ZINC4349768 ZINC | 1.000 | 416.4 Da LogP 0.34 TPSA 149.8 | ✓ Ro5 | ✓ Clean |
O=c1c(-c2ccc(O)cc2)coc2cc(O[C@@H]3O[C@H](CO)[C@…
|
| ZINC44019637 ZINC | 1.000 | 416.4 Da LogP 0.34 TPSA 149.8 | ✓ Ro5 | ✓ Clean |
O=c1c(-c2ccc(O)cc2)coc2cc(O[C@@H]3O[C@@H](CO)[C…
|
| ZINC45244934 ZINC | 1.000 | 330.6 Da LogP 4.68 TPSA 24.1 | ✓ Ro5 | ✓ Clean |
CC(C)=CCC/C(C)=C\CNCCNC1C2CC3CC(C2)CC1C3
|
| ZINC488495 ZINC | 1.000 | 242.3 Da LogP 3.77 TPSA 43.4 | ✓ Ro5 | ✓ Clean |
Cc1c(C)c2c(cc(C)c3c(C)coc32)oc1=O
|
| 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…
|
| 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
|
| ZINC621861 ZINC | 1.000 | 416.4 Da LogP 0.34 TPSA 149.8 | ✓ Ro5 | ✓ Clean |
O=c1c(-c2ccc(O)cc2)coc2cc(O[C@H]3O[C@H](CO)[C@@…
|
| ZINC689734 ZINC | 1.000 | 416.4 Da LogP 0.34 TPSA 149.8 | ✓ Ro5 | ✓ Clean |
O=c1c(-c2ccc(O)cc2)coc2cc(O[C@H]3O[C@@H](CO)[C@…
|
| ZINC8214625 ZINC | 1.000 | 227.1 Da LogP -1.02 TPSA 157.1 | ✓ Ro5 | ✓ Clean |
O=[N+]([O-])OCC(CO[N+](=O)[O-])O[N+](=O)[O-]
|
| ZINC82503 ZINC | 1.000 | 262.3 Da LogP 2.04 TPSA 65.7 | ✓ Ro5 | ✓ Clean |
COC(=O)[C@@H](C)Oc1ccc2c(C)cc(=O)oc2c1
|
| 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
|
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.