Protein target profile
VK055_0557
1-pyrroline dehydrogenase
Length
475
Pocket druggability
0.486
Metabolic reactions
2
Chokepoint
No
Direct ligand evidence
0
117 total records
Functional annotation
2 EC
6 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
Central metabolic position
More central than 94.2% of genes in this genome.
No isoenzyme backup detected
Imported GPR rules do not show an alternative enzyme for the catalyzed reaction set.
Core gene across strains
Marked as conserved by both pan-genome tools: Roary and CoreCruncher.
Moderate predicted binding pocket
FPocket selected-pocket score 0.49. This supports review but is not experimental validation.
Review the complete evidence below
Risks to review
Human similarity
Top human hit identity: 54.386%. This target also has a predicted binding pocket (FPocket 0.49) — check the ligand evidence before deprioritizing on off-target risk alone.
Microbiome similarity
89 of 4744 screened genomes (1.9%) have a significant similarity hit. This target also has a predicted binding pocket (FPocket 0.49) — check the ligand evidence before deprioritizing on off-target risk alone.
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 (%)
- 54.386 Lower values reduce human off-target concern.
- Human E-value
- 3.63e-11
- Gut microbiome similarity
- 1.9% of screened genomes Lower prevalence suggests narrower overlap with the screened gut microbiome.
Essentiality
- Essential (DEG)
- Y
- DEG identity (%)
- 41.822 Higher values support similarity to known essential genes.
- DEG E-value
- 5.42e-111 Smaller values mean stronger essential-gene similarity.
Localization
- Localization
- Cytoplasmic
Structure confidence
- ColabFold pLDDT
- 97.88 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
0.486
P2Rank
0.866
ColabFold model
Core conservation
Conserved core gene
Gut microbiome
89 / 4744
genomes with a hit
Cross-references
External database identifiers for this protein, its structures, ligands, and metabolic reactions.
Sequence
Chemistry
ChEMBL
CHEMBL4849586
ChEMBL
CHEMBL4876602
ChEMBL
CW2
ChEMBL
CHEMBL4846203
ChEMBL
CHEMBL4875157
ChEMBL
CHEMBL4090473
ChEMBL
CHEMBL4286209
ChEMBL
CHEMBL4847114
ChEMBL
CHEMBL1562069
ChEMBL
CHEMBL4859904
ChEMBL
CHEMBL4855442
ChEMBL
CHEMBL4848831
ChEMBL
CHEMBL5269320
ChEMBL
CHEMBL5283146
ChEMBL
CHEMBL4846491
ChEMBL
CHEMBL4848258
ChEMBL
CHEMBL4862833
ChEMBL
CHEMBL4861872
ChEMBL
CHEMBL1349972
ChEMBL
CHEMBL4874309
ChEMBL
CHEMBL4213331
ChEMBL
CHEMBL4873090
ChEMBL
CHEMBL4876076
ChEMBL
CHEMBL4867380
ChEMBL
CHEMBL4216790
ChEMBL
CHEMBL4873315
ChEMBL
A5Y
ChEMBL
CHEMBL4868666
ChEMBL
6ZE
ChEMBL
CHEMBL4863668
ChEMBL
CHEMBL4072941
ChEMBL
CHEMBL4214509
ChEMBL
CHEMBL4849624
ChEMBL
CHEMBL4860590
ChEMBL
CHEMBL4848961
ChEMBL
CHEMBL4217452
ChEMBL
CHEMBL4210318
ChEMBL
CHEMBL4866017
ChEMBL
CHEMBL4217294
ChEMBL
CHEMBL4209261
ChEMBL
CHEMBL4064364
ChEMBL
CHEMBL4877915
ChEMBL
CHEMBL4865571
ChEMBL
CHEMBL4213859
ChEMBL
CHEMBL4871374
ChEMBL
CHEMBL4642789
ChEMBL
CHEMBL5271934
ChEMBL
CHEMBL5274968
ChEMBL
CHEMBL5291299
ChEMBL
3SR
ChEMBL
CHEMBL2360124
ChEMBL
CHEMBL3416557
ChEMBL
KXT
ChEMBL
M39
Sequence
Primary amino-acid sequence viewer.
MQHNLLINGKLVAGEGEKVPVYNPATGEVILEIAEATAAQVDAAVEAADRAFDAWSQTTPKTRAECLLKLADAISAQAETLAQLESLNCGKPLHCVINDEMPAIADVFRFFAGAARCLPGMAAGEYLEGHTSMIRRDPVGVVASIAPWNYPLMMAAWKLAPALAAGNCVVIKPSEITPLTALKLAELAKDIFPEGVINVLFGRGKTVGDPLTAHVKVRMVSLTGSIATGAHIIGHTASSIKRTHMELGGKAPVIVFDDADIDAVVDGVRTFGFYNAGQDCTAACRIYAQQGIYDQLVEKLGAAVASLKMGAPEDAATELGPLSSLAHLERVSAAVEAARALPHIKVVTGGSRADGAGYYFQPTLLAGARQEDAIVQREVFGPVVSVTPFSDEAQALSWANDSQYGLASSVWTKDVGRAHRLSARLQYGCTWVNTHFMLVSEMPHGGQKLSGYGKDMSMYGLEDYTVVRHVMVKHS
Functional annotations
Enzyme classification and Gene Ontology terms linked to this protein.
2 EC
6 GO
Gene Ontology (GO)
6- 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.
- GO:0051287 Binding to nicotinamide adenine dinucleotide, a coenzyme involved in many redox and biosynthetic reactions; binding may be to either the oxidized form, NAD+, or the reduced form, NADH.
- GO:0009447 The chemical reactions and pathways resulting in the breakdown of putrescine, 1,4-diaminobutane; putrescine is the metabolic precursor of spermidine and spermine.
- GO:0019145 Catalysis of the reaction: 4-aminobutanal + NAD+ + H2O = 4-aminobutanoate + NADH + 2 H+.
- GO:0019477 The chemical reactions and pathways resulting in the breakdown of L-lysine.
Sequence domains and features
Domain and signature matches imported from InterPro and related databases.
19 records
Show feature table
| Start | End | DB | Term | Name |
|---|---|---|---|---|
| 245 | 252 | ProSitePatterns | PS00687 | Aldehyde dehydrogenases glutamic acid active site. |
| 245 | 252 | InterPro | IPR029510 | Aldehyde dehydrogenase, glutamic acid active site |
| 249 | 439 | Gene3D | G3DSA:3.40.309.10 | Aldehyde Dehydrogenase; Chain A, domain 2 |
| 249 | 439 | InterPro | IPR016163 | Aldehyde dehydrogenase, C-terminal |
| 1 | 474 | Hamap | MF_01275 | Gamma-aminobutyraldehyde dehydrogenase [patD]. |
| 1 | 474 | InterPro | IPR017749 | Gamma-aminobutyraldehyde dehydrogenase |
| 19 | 464 | Gene3D | G3DSA:3.40.605.10 | Aldehyde Dehydrogenase; Chain A, domain 1 |
| 19 | 464 | InterPro | IPR016162 | Aldehyde dehydrogenase, N-terminal |
| 249 | 442 | FunFam | G3DSA:3.40.309.10:FF:000010 | Gamma-aminobutyraldehyde dehydrogenase |
| 2 | 473 | SUPERFAMILY | SSF53720 | ALDH-like |
| 2 | 473 | InterPro | IPR016161 | Aldehyde/histidinol dehydrogenase |
| 4 | 473 | PANTHER | PTHR11699 | ALDEHYDE DEHYDROGENASE-RELATED |
| 21 | 472 | CDD | cd07092 | ALDH_ABALDH-YdcW |
| 21 | 472 | InterPro | IPR015657 | Aminobutyraldehyde dehydrogenase |
| 14 | 261 | FunFam | G3DSA:3.40.605.10:FF:000001 | Aldehyde dehydrogenase 1 |
| 2 | 473 | NCBIfam | TIGR03374 | aminobutyraldehyde dehydrogenase |
| 2 | 473 | InterPro | IPR017749 | Gamma-aminobutyraldehyde dehydrogenase |
| 13 | 470 | Pfam | PF00171 | Aldehyde dehydrogenase family |
| 13 | 470 | 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 #21
0.486
Likely same site as P2Rank 2
3.9 Å
12 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
0.866
Surrounding area
Site 2
P2Rank #2
0.846
Likely same site as FPocket 21
3.9 Å
12 shared residues
100% of smaller site
Show in viewer
Surrounding area
Site 3
P2Rank #3
0.047
Surrounding area
Site 4
P2Rank #4
0.044
Surrounding area
Site 5
P2Rank #5
0.004
Surrounding area
Binding pockets · FPocket
Druggability: high ≥ 0.7 · medium 0.4–0.69 · low < 0.4
Site 1
FPocket #1
0.868
Likely same site as P2Rank 1
4.2 Å
15 shared residues
79% of smaller site
Show in viewer
Surrounding area
Site 2
FPocket #2
0.633
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
0.967
Likely same site as FPocket 1
4.2 Å
15 shared residues
79% of smaller site
Show in viewer
Surrounding area
Site 2
P2Rank #2
0.076
Likely same site as FPocket 1
5.9 Å
6 shared residues
100% of smaller site
Show in viewer
Surrounding area
Site 3
P2Rank #3
0.04
Surrounding area
Site 4
P2Rank #4
0.037
Surrounding area
Site 5
P2Rank #5
0.014
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_A0A0C7KN36
|
AlphaFold DB | — | — | full sequence | — | Viewing |
|
ColabFold
VK055_0557
|
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.
117 records
Chemistry signal
Structural and bioactivity evidence are both available for this target.
Direct evidence
0
same-protein records
Transferred evidence
67
records from similar proteins
Structural ligands
13
0 loaded crystals
Measured bioactivity
54
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 |
|---|---|---|---|---|---|---|
| 0D8 RCSB PDB | P17202 | 75.1 Da LogP -0.67 TPSA 46.2 | ✓ Ro5 | ✓ Clean |
C(CN)CO
|
|
| 7PE RCSB PDB | Q9HTJ1 | 310.4 Da LogP 0.10 TPSA 75.6 | ✓ Ro5 | ✓ Clean |
CCOCCOCCOCCOCCOCCOCCO
|
|
| AE3 RCSB PDB | P17202 | 134.2 Da LogP 0.03 TPSA 38.7 | ✓ Ro5 | ✓ Clean |
CCOCCOCCO
|
|
| B3P RCSB PDB | A0A0H2X0S3 | 282.3 Da LogP -4.01 TPSA 145.4 | 1 viol. | ✓ Clean |
C(CNC(CO)(CO)CO)CNC(CO)(CO)CO
|
|
| BTL RCSB PDB | P77674 | 102.2 Da LogP -0.11 TPSA 17.1 | ✓ Ro5 | ✓ Clean |
C[N+](C)(C)CC=O
|
|
| CHT RCSB PDB | P17202 | 104.2 Da LogP -0.32 TPSA 20.2 | ✓ Ro5 | ✓ Clean |
C[N+](C)(C)CCO
|
|
| CQY RCSB PDB | O94788 | 430.5 Da LogP 3.62 TPSA 79.2 | ✓ Ro5 | ✓ Clean |
CCOc1ccsc1C(=O)N2CCN(CC2)c3ccc(c(c3)N4CCCC4)[N+…
|
|
| CU4 RCSB PDB | O94788 | 460.5 Da LogP 4.21 TPSA 104.8 | ✓ Ro5 | ✓ Clean |
CS(=O)(=O)c1ccc(cc1)c2c(cn(n2)c3ccc(cc3)C#N)C(=…
|
|
| DTT RCSB PDB | Q9HTJ1 | 154.3 Da LogP -0.43 TPSA 40.5 | ✓ Ro5 | ✓ Clean |
C([C@@H]([C@H](CS)O)O)S
|
|
| ETX RCSB PDB | P17202 | 90.1 Da LogP 0.02 TPSA 29.5 | ✓ Ro5 | ✓ Clean |
CCOCCO
|
|
| PE4 RCSB PDB | Q9HTJ1 | 354.4 Da LogP 0.11 TPSA 84.8 | ✓ Ro5 | ✓ Clean |
CCOCCOCCOCCOCCOCCOCCOCCO
|
|
| 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 |
|---|---|---|---|---|---|---|
| CHEMBL4849586 ChEMBL | O94788 | 7.68 ~20.9 nM | 405.5 Da LogP 3.40 TPSA 74.8 | ✓ Ro5 | ✓ Clean |
CC(Sc1nc2nn(C3COC3)cc2c(=O)n1-c1ccccc1)c1ccccn1
|
| CHEMBL4876602 ChEMBL | O94788 | 7.40 ~39.8 nM | 362.5 Da LogP 3.97 TPSA 52.7 | ✓ Ro5 | ✓ Clean |
C[C@@H](Sc1nc2c(cnn2C)c(=O)n1-c1ccccc1)c1ccccc1
|
| CW2 ChEMBL | O94788 | 7.25 ~56.2 nM | 366.1 Da LogP 3.17 TPSA 58.2 | ✓ Ro5 | ✓ Clean |
C(CCCCNC(=O)C(Cl)Cl)CCCNC(=O)C(Cl)Cl
|
| CHEMBL4846203 ChEMBL | O94788 | 7.24 ~57.5 nM | 405.5 Da LogP 3.40 TPSA 74.8 | ✓ Ro5 | ✓ Clean |
CC(Sc1nc2nn(C3COC3)cc2c(=O)n1-c1ccccc1)c1cccnc1
|
| CHEMBL4875157 ChEMBL | O94788 | 7.20 ~63.1 nM | 363.4 Da LogP 3.37 TPSA 65.6 | ✓ Ro5 | ✓ Clean |
CC(Sc1nc2c(cnn2C)c(=O)n1-c1ccccc1)c1ccccn1
|
| CHEMBL4090473 ChEMBL | O94788 | 7.19 ~64.6 nM | 268.3 Da LogP 4.03 TPSA 43.4 | ✓ Ro5 | ✓ Clean |
Cc1oc2cc3oc(=O)c4c(c3cc2c1C)CCCC4
|
| CHEMBL4286209 ChEMBL | O94788 | 7.19 ~64.6 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)(…
|
| CHEMBL4847114 ChEMBL | O94788 | 7.19 ~64.6 nM | 404.5 Da LogP 4.01 TPSA 61.9 | ✓ Ro5 | ✓ Clean |
CC(Sc1nc2nn(C3COC3)cc2c(=O)n1-c1ccccc1)c1ccccc1
|
| CHEMBL1562069 ChEMBL | O94788 | 7.16 ~69.2 nM | 256.3 Da LogP 4.11 TPSA 43.4 | ✓ Ro5 | ✓ Clean |
CCCc1cc(=O)oc2cc3oc(C)c(C)c3cc12
|
| CHEMBL4859904 ChEMBL | O94788 | 7.10 ~79.4 nM | 418.5 Da LogP 4.08 TPSA 61.9 | ✓ Ro5 | ✓ Clean |
CC(Sc1nc2nn(CC3COC3)cc2c(=O)n1-c1ccccc1)c1ccccc1
|
| CHEMBL4855442 ChEMBL | O94788 | 7.05 ~89.1 nM | 363.4 Da LogP 3.37 TPSA 65.6 | ✓ Ro5 | ✓ Clean |
CC(Sc1nc2c(cnn2C)c(=O)n1-c1ccccc1)c1cccnc1
|
| CHEMBL4848831 ChEMBL | O94788 | 7.00 ~100.0 nM | 378.5 Da LogP 3.68 TPSA 72.9 | ✓ Ro5 | ✓ Clean |
CC(Sc1nc2c(cnn2C)c(=O)n1-c1ccccc1)c1cccc(O)c1
|
| CHEMBL5269320 ChEMBL | O94788 | 7.00 ~100.0 nM | 354.4 Da LogP 3.93 TPSA 41.6 | ✓ Ro5 | ✓ Clean |
O=C1CCc2cc(OCCN3CCC[C@@H]3c3cccc(F)c3)ccc2N1
|
| CHEMBL5283146 ChEMBL | O94788 | 7.00 ~100.0 nM | 354.4 Da LogP 3.93 TPSA 41.6 | ✓ Ro5 | ✓ Clean |
O=C1CCc2cc(OCCN3CCCC3c3cccc(F)c3)ccc2N1
|
| CHEMBL4846491 ChEMBL | O94788 | 6.97 ~107.2 nM | 392.5 Da LogP 3.98 TPSA 61.9 | ✓ Ro5 | ✓ Clean |
COc1cccc(C(C)Sc2nc3c(cnn3C)c(=O)n2-c2ccccc2)c1
|
| CHEMBL4848258 ChEMBL | O94788 | 6.96 ~109.6 nM | 362.5 Da LogP 3.97 TPSA 52.7 | ✓ Ro5 | ✓ Clean |
CC(Sc1nc2c(cnn2C)c(=O)n1-c1ccccc1)c1ccccc1
|
| CHEMBL4862833 ChEMBL | O94788 | 6.96 ~109.6 nM | 380.4 Da LogP 4.11 TPSA 52.7 | ✓ Ro5 | ✓ Clean |
CC(Sc1nc2c(cnn2C)c(=O)n1-c1ccccc1)c1cccc(F)c1
|
| CHEMBL4861872 ChEMBL | O94788 | 6.95 ~112.2 nM | 418.5 Da LogP 4.18 TPSA 61.9 | ✓ Ro5 | ✓ Clean |
CC(Sc1nc2nn(C3(C)COC3)cc2c(=O)n1-c1ccccc1)c1ccc…
|
| CHEMBL1349972 ChEMBL | O94788 | 6.89 ~128.8 nM | 254.3 Da LogP 3.64 TPSA 43.4 | ✓ Ro5 | ✓ Clean |
Cc1oc2cc3oc(=O)c4c(c3cc2c1C)CCC4
|
| CHEMBL4874309 ChEMBL | O94788 | 6.87 ~134.9 nM | 392.5 Da LogP 3.98 TPSA 61.9 | ✓ Ro5 | ✓ Clean |
COc1ccccc1C(C)Sc1nc2c(cnn2C)c(=O)n1-c1ccccc1
|
| CHEMBL4213331 ChEMBL | O94788 | 6.82 ~151.4 nM | 366.4 Da LogP 3.55 TPSA 52.7 | ✓ Ro5 | ✓ Clean |
Cn1ncc2c(=O)n(-c3ccccc3)c(SCc3cccc(F)c3)nc21
|
| CHEMBL4873090 ChEMBL | O94788 | 6.77 ~169.8 nM | 373.4 Da LogP 3.75 TPSA 56.9 | ✓ Ro5 | ✓ Clean |
Cn1ncc2c(=O)n(-c3ccccc3)c3c(c21)C(=O)C(c1ccccc1…
|
| CHEMBL4876076 ChEMBL | O94788 | 6.75 ~177.8 nM | 376.5 Da LogP 4.36 TPSA 52.7 | ✓ Ro5 | ✓ Clean |
CCC(Sc1nc2c(cnn2C)c(=O)n1-c1ccccc1)c1ccccc1
|
| CHEMBL4867380 ChEMBL | O94788 | 6.67 ~213.8 nM | 406.5 Da LogP 3.51 TPSA 72.9 | ✓ Ro5 | ✓ Clean |
CC(Sc1nc2c(cnn2C)c(=O)n1-c1ccc(CCO)cc1)c1ccccc1
|
| CHEMBL4216790 ChEMBL | O94788 | 6.64 ~229.1 nM | 408.5 Da LogP 3.58 TPSA 61.9 | ✓ Ro5 | ✓ Clean |
O=c1c2cnn(C3COC3)c2nc(SCc2cccc(F)c2)n1-c1ccccc1
|
| CHEMBL4873315 ChEMBL | O94788 | 6.62 ~239.9 nM | 365.4 Da LogP 4.16 TPSA 39.8 | ✓ Ro5 | ✓ Clean |
Cn1ncc2c(=O)n(-c3ccccc3)c(SCc3cccc(F)c3)cc21
|
| A5Y ChEMBL | O94788 | 6.60 ~251.2 nM | 408.5 Da LogP 3.58 TPSA 61.9 | ✓ Ro5 | ✓ Clean |
c1ccc(cc1)N2C(=O)c3cn(nc3N=C2SCc4cccc(c4)F)C5CO…
|
| CHEMBL4868666 ChEMBL | O94788 | 6.57 ~269.2 nM | 371.5 Da LogP 4.58 TPSA 39.8 | ✓ Ro5 | ✓ Clean |
Cn1ncc2c(=O)n(-c3ccccc3)c3c(c21)C=CC(c1ccccc1)S3
|
| 6ZE ChEMBL | O94788 | 6.52 ~302.0 nM | 270.3 Da LogP 4.42 TPSA 43.4 | ✓ Ro5 | ✓ Clean |
CCCC1=C(c2cc3c(c(oc3cc2OC1=O)C)C)C
|
| CHEMBL4863668 ChEMBL | O94788 | 6.52 ~302.0 nM | 390.5 Da LogP 4.61 TPSA 52.7 | ✓ Ro5 | ✓ Clean |
CC(C)C(Sc1nc2c(cnn2C)c(=O)n1-c1ccccc1)c1ccccc1
|
| CHEMBL4072941 ChEMBL | O94788 | 6.48 ~331.1 nM | 242.3 Da LogP 3.77 TPSA 43.4 | ✓ Ro5 | ✓ Clean |
Cc1oc2cc3oc(=O)c(C)c(C)c3cc2c1C
|
| CHEMBL4214509 ChEMBL | O94788 | 6.47 ~338.8 nM | 366.4 Da LogP 3.55 TPSA 52.7 | ✓ Ro5 | ✓ Clean |
Cn1cc2c(=O)n(-c3ccccc3)c(SCc3cccc(F)c3)nc2n1
|
| CHEMBL4849624 ChEMBL | O94788 | 6.42 ~380.2 nM | 364.4 Da LogP 2.76 TPSA 78.5 | ✓ Ro5 | ✓ Clean |
CC(Sc1nc2c(cnn2C)c(=O)n1-c1ccccc1)c1cncnc1
|
| CHEMBL4860590 ChEMBL | O94788 | 6.40 ~398.1 nM | 387.5 Da LogP 4.14 TPSA 56.9 | ✓ Ro5 | ✓ Clean |
Cn1ncc2c(=O)n(-c3ccccc3)c3c(c21)C(=O)CC(c1ccccc…
|
| CHEMBL4848961 ChEMBL | O94788 | 6.36 ~436.5 nM | 346.4 Da LogP 3.43 TPSA 52.7 | ✓ Ro5 | ✓ Clean |
Cn1ncc2c(=O)n(-c3ccccc3)c(/C=C/c3cccc(F)c3)nc21
|
| CHEMBL4217452 ChEMBL | O94788 | 6.32 ~478.6 nM | 422.5 Da LogP 3.66 TPSA 61.9 | ✓ Ro5 | ✓ Clean |
O=c1c2cn(CC3COC3)nc2nc(SCc2cccc(F)c2)n1-c1ccccc1
|
| CHEMBL4210318 ChEMBL | O94788 | 6.25 ~562.3 nM | 400.9 Da LogP 4.20 TPSA 52.7 | ✓ Ro5 | ✓ Clean |
Cn1ncc2c(=O)n(-c3cccc(Cl)c3)c(SCc3cccc(F)c3)nc21
|
| CHEMBL4866017 ChEMBL | O94788 | 6.22 ~602.6 nM | 392.5 Da LogP 3.46 TPSA 72.9 | ✓ Ro5 | ✓ Clean |
CC(Sc1nc2c(cnn2C)c(=O)n1-c1ccc(CO)cc1)c1ccccc1
|
| CHEMBL4217294 ChEMBL | O94788 | 6.17 ~676.1 nM | 352.4 Da LogP 3.54 TPSA 63.6 | ✓ Ro5 | ✓ Clean |
O=c1c2cn[nH]c2nc(SCc2cccc(F)c2)n1-c1ccccc1
|
| CHEMBL4209261 ChEMBL | O94788 | 6.14 ~724.4 nM | 380.4 Da LogP 3.61 TPSA 52.7 | ✓ Ro5 | ✓ Clean |
Cn1ncc2c(=O)n(Cc3ccccc3)c(SCc3cccc(F)c3)nc21
|
| CHEMBL4064364 ChEMBL | O94788 | 6.12 ~758.6 nM | 256.3 Da LogP 4.11 TPSA 43.4 | ✓ Ro5 | ✓ Clean |
CCCc1c(C)c2cc3c(C)coc3cc2oc1=O
|
| CHEMBL4877915 ChEMBL | O94788 | 6.10 ~794.3 nM | 386.5 Da LogP 3.95 TPSA 52.7 | ✓ Ro5 | ✓ Clean |
C#Cc1ccc(-n2c(SC(C)c3ccccc3)nc3c(cnn3C)c2=O)cc1
|
| CHEMBL4865571 ChEMBL | O94788 | 6.09 ~812.8 nM | 365.4 Da LogP 4.16 TPSA 39.8 | ✓ Ro5 | ✓ Clean |
Cn1ccc2c(=O)n(-c3ccccc3)c(SCc3cccc(F)c3)nc21
|
| CHEMBL4213859 ChEMBL | O94788 | 6.05 ~891.3 nM | 394.5 Da LogP 3.80 TPSA 52.7 | ✓ Ro5 | ✓ Clean |
Cn1ncc2c(=O)n(CCc3ccccc3)c(SCc3cccc(F)c3)nc21
|
| CHEMBL4871374 ChEMBL | O94788 | 6.05 ~891.3 nM | 408.9 Da LogP 3.79 TPSA 41.4 | ✓ Ro5 | ✓ Clean |
O=C(C1CC1)N1CCN(Cc2nc3ccccc3n2Cc2cccc(Cl)c2)CC1
|
| CHEMBL4642789 ChEMBL | O94788 | 6.04 ~912.0 nM | 328.4 Da LogP 4.45 TPSA 43.6 | ✓ Ro5 | ✓ Clean |
COC(=O)c1ccc(-c2cccn3cc(-c4ccccc4)nc23)cc1
|
| CHEMBL5271934 ChEMBL | O94788 | 6.00 ~1.0 µM | 410.5 Da LogP 4.15 TPSA 74.3 | ✓ Ro5 | ✓ Clean |
CN(C)c1nc(-c2cccc(F)c2)c(C(=O)Nc2ccc3c(c2)CCC(=…
|
| CHEMBL5274968 ChEMBL | O94788 | 6.00 ~1.0 µM | 367.4 Da LogP 4.09 TPSA 71.1 | ✓ Ro5 | ✓ Clean |
O=C1CCc2cc(NC(=O)c3scnc3-c3cccc(F)c3)ccc2N1
|
| CHEMBL5291299 ChEMBL | O94788 | 6.00 ~1.0 µM | 367.4 Da LogP 4.09 TPSA 71.1 | ✓ Ro5 | ✓ Clean |
O=C1CCc2cc(NC(=O)c3scnc3-c3ccccc3F)ccc2N1
|
| 3SR ChEMBL | O94788 | — | 442.5 Da LogP 1.03 TPSA 98.5 | ✓ Ro5 | ✓ Clean |
CC(C)CCn1c(nc2c1C(=O)N(C(=O)N2C)C)CN3CCN(CC3)C(…
|
| CHEMBL2360124 ChEMBL | O94788 | — | 373.4 Da LogP 0.46 TPSA 74.3 | ✓ Ro5 | ✓ Clean |
Cn1c(=O)c2c(nc(N3CCOCC3)n2Cc2ccccc2F)n(C)c1=O
|
| CHEMBL3416557 ChEMBL | O94788 | — | 476.5 Da LogP 1.34 TPSA 98.5 | ✓ Ro5 | ✓ Clean |
Cc1cccc(Cn2c(CN3CCN(C(=O)c4ccco4)CC3)nc3c2c(=O)…
|
| KXT ChEMBL | O94788 | — | 270.3 Da LogP 4.67 TPSA 17.3 | ✓ Ro5 | ✓ Clean |
c1ccc(cc1)c2ccc3nc(cn3c2)c4ccccc4
|
| M39 ChEMBL | O94788 | — | 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 |
|---|---|---|---|---|---|
| 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
|
| 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
|
| ZINC2048536902 ZINC | 1.000 | 430.5 Da LogP 3.62 TPSA 79.2 | ✓ Ro5 | ✓ Clean |
CCOc1ccsc1C(=O)N1CCN(c2ccc([N+](=O)[O-])c(N3CCC…
|
| 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(…
|
| ZINC20533434 ZINC | 1.000 | 476.5 Da LogP 1.34 TPSA 98.5 | ✓ Ro5 | ✓ Clean |
Cc1cccc(Cn2c(CN3CCN(C(=O)c4ccco4)CC3)nc3c2c(=O)…
|
| ZINC34317654 ZINC | 1.000 | 472.6 Da LogP -0.23 TPSA 112.5 | 1 viol. | ✓ Clean |
COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO
|
| ZINC407801 ZINC | 1.000 | 268.3 Da LogP 4.03 TPSA 43.4 | ✓ Ro5 | ✓ Clean |
Cc1oc2cc3oc(=O)c4c(c3cc2c1C)CCCC4
|
| ZINC44076059 ZINC | 1.000 | 428.5 Da LogP -0.24 TPSA 103.3 | ✓ Ro5 | ✓ Clean |
COCCOCCOCCOCCOCCOCCOCCOCCOCCO
|
| ZINC4521259 ZINC | 1.000 | 282.3 Da LogP -4.01 TPSA 145.4 | 1 viol. | ✓ Clean |
OCC(CO)(CO)NCCCNC(CO)(CO)CO
|
| 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
|
| 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
|
| ZINC8830013 ZINC | 1.000 | 366.4 Da LogP 3.85 TPSA 63.6 | ✓ Ro5 | ✓ Clean |
Cc1ccccc1-n1c(SCc2cccc(F)c2)nc2n[nH]cc2c1=O
|
| 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
|
| ZINC95243 ZINC | 1.000 | 256.3 Da LogP 4.11 TPSA 43.4 | ✓ Ro5 | ✓ Clean |
CCCc1c(C)c2cc3c(C)coc3cc2oc1=O
|
| ZINC95245 ZINC | 1.000 | 270.3 Da LogP 4.42 TPSA 43.4 | ✓ Ro5 | ✓ Clean |
CCCc1c(C)c2cc3c(C)c(C)oc3cc2oc1=O
|
| ZINC489383 ZINC | 0.970 | 282.3 Da LogP 4.42 TPSA 43.4 | ✓ Ro5 | ✓ Clean |
Cc1oc2cc3oc(=O)c4c(c3cc2c1C)CCCCC4
|
| ZINC95218 ZINC | 0.939 | 254.3 Da LogP 3.64 TPSA 43.4 | ✓ Ro5 | ✓ Clean |
Cc1oc2cc3oc(=O)c4c(c3cc2c1C)CCC4
|
| ZINC11691926 ZINC | 0.872 | 284.4 Da LogP 4.89 TPSA 43.4 | ✓ Ro5 | ✓ Clean |
CCCCCc1c(C)c2cc3c(C)coc3cc2oc1=O
|
| 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…
|
| ZINC20533508 ZINC | 0.844 | 476.5 Da LogP 1.34 TPSA 98.5 | ✓ Ro5 | ✓ Clean |
Cc1ccc(Cn2c(CN3CCN(C(=O)c4ccco4)CC3)nc3c2c(=O)n…
|
| 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(…
|
| ZINC17440284 ZINC | 0.833 | 497.0 Da LogP 1.69 TPSA 98.5 | ✓ Ro5 | ✓ Clean |
Cn1c(=O)c2c(nc(CN3CCN(C(=O)c4ccco4)CC3)n2Cc2ccc…
|
| ZINC20517465 ZINC | 0.825 | 462.5 Da LogP 1.03 TPSA 98.5 | ✓ Ro5 | ✓ Clean |
Cn1c(=O)c2c(nc(CN3CCN(C(=O)c4ccco4)CC3)n2Cc2ccc…
|
| ZINC1238419 ZINC | 0.824 | 357.4 Da LogP 1.22 TPSA 65.1 | ✓ Ro5 | ✓ Clean |
Cn1c(=O)c2c(nc(N3CCCC3)n2Cc2ccccc2F)n(C)c1=O
|
| ZINC12531555 ZINC | 0.820 | 400.4 Da LogP 0.00 TPSA 98.5 | ✓ Ro5 | ✓ Clean |
CCn1c(CN2CCN(C(=O)c3ccco3)CC2)nc2c1c(=O)n(C)c(=…
|
| ZINC20503267 ZINC | 0.810 | 442.5 Da LogP 1.17 TPSA 98.5 | ✓ Ro5 | ✓ Clean |
CCCCCn1c(CN2CCN(C(=O)c3ccco3)CC2)nc2c1c(=O)n(C)…
|
| ZINC20513026 ZINC | 0.810 | 476.5 Da LogP 1.23 TPSA 98.5 | ✓ Ro5 | ✓ Clean |
Cn1c(=O)c2c(nc(CN3CCN(C(=O)c4ccco4)CC3)n2CCc2cc…
|
| ZINC20519601 ZINC | 0.810 | 428.5 Da LogP 0.78 TPSA 98.5 | ✓ Ro5 | ✓ Clean |
CCCCn1c(CN2CCN(C(=O)c3ccco3)CC2)nc2c1c(=O)n(C)c…
|
| ZINC20533474 ZINC | 0.810 | 430.5 Da LogP -0.63 TPSA 118.7 | ✓ Ro5 | ✓ Clean |
Cn1c(=O)c2c(nc(CN3CCN(C(=O)c4ccco4)CC3)n2CCCO)n…
|
| ZINC20518480 ZINC | 0.809 | 490.6 Da LogP 1.65 TPSA 98.5 | ✓ Ro5 | ✓ Clean |
Cc1ccc(C)c(Cn2c(CN3CCN(C(=O)c4ccco4)CC3)nc3c2c(…
|
| ZINC789694 ZINC | 0.808 | 386.4 Da LogP 0.37 TPSA 68.3 | ✓ Ro5 | ✓ Clean |
CN1CCN(c2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccccc2F)CC1
|
| ZINC851616 ZINC | 0.808 | 371.4 Da LogP 1.61 TPSA 65.1 | ✓ Ro5 | ✓ Clean |
Cn1c(=O)c2c(nc(N3CCCCC3)n2Cc2ccccc2F)n(C)c1=O
|
| ZINC95196 ZINC | 0.800 | 242.3 Da LogP 3.72 TPSA 43.4 | ✓ Ro5 | ✓ Clean |
CCc1cc(=O)oc2cc3oc(C)c(C)c3cc12
|
| ZINC20503461 ZINC | 0.797 | 430.5 Da LogP -0.37 TPSA 107.7 | ✓ Ro5 | ✓ Clean |
COCCn1c(CN2CCN(C(=O)c3ccco3)CC2)nc2c1c(=O)n(C)c…
|
| ZINC20517639 ZINC | 0.797 | 456.5 Da LogP 1.57 TPSA 98.5 | ✓ Ro5 | ✓ Clean |
CCCCCCn1c(CN2CCN(C(=O)c3ccco3)CC2)nc2c1c(=O)n(C…
|
| ZINC22474816 ZINC | 0.797 | 485.5 Da LogP -0.68 TPSA 111.0 | 1 viol. | ✓ Clean |
Cn1c(=O)c2c(nc(CN3CCN(C(=O)c4ccco4)CC3)n2CCN2CC…
|
| ZINC2326668 ZINC | 0.797 | 470.6 Da LogP 1.96 TPSA 98.5 | ✓ Ro5 | ✓ Clean |
CCCCCCCn1c(CN2CCN(C(=O)c3ccco3)CC2)nc2c1c(=O)n(…
|
| ZINC13739075 ZINC | 0.796 | 373.4 Da LogP 0.46 TPSA 74.3 | ✓ Ro5 | ✓ Clean |
Cn1c(N2CCOCC2)nc2c1c(=O)n(Cc1ccccc1F)c(=O)n2C
|
| ZINC488584 ZINC | 0.795 | 242.3 Da LogP 3.72 TPSA 43.4 | ✓ Ro5 | ✓ Clean |
CCc1c(C)c2cc3c(C)coc3cc2oc1=O
|
| ZINC20519054 ZINC | 0.794 | 428.4 Da LogP -0.43 TPSA 115.6 | ✓ Ro5 | ✓ Clean |
CC(=O)Cn1c(CN2CCN(C(=O)c3ccco3)CC2)nc2c1c(=O)n(…
|
| ZINC12530447 ZINC | 0.789 | 408.9 Da LogP 3.79 TPSA 41.4 | ✓ Ro5 | ✓ Clean |
O=C(C1CC1)N1CCN(Cc2nc3cc(Cl)ccc3n2Cc2ccccc2)CC1
|
| ZINC12651979 ZINC | 0.788 | 462.5 Da LogP 1.35 TPSA 98.5 | ✓ Ro5 | ✓ Clean |
Cc1cccc(Cn2c(N3CCN(C(=O)c4ccco4)CC3)nc3c2c(=O)n…
|
| ZINC20533342 ZINC | 0.788 | 497.0 Da LogP 1.69 TPSA 98.5 | ✓ Ro5 | ✓ Clean |
Cn1c(=O)c2c(nc(CN3CCN(C(=O)c4ccco4)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.