Protein target profile
VK055_0552
fused predicted DNA-binding transcriptional regulator and predicted amino transferase
Length
470
Pocket druggability
0.923
Metabolic reactions
1
Chokepoint
No
Direct ligand evidence
0
170 total records
Functional annotation
0 EC
7 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
Risks to review
Low human similarity
A human hit was flagged, but identity is only 26.047% - a weak match, lower risk than a close homolog. This target also has a predicted binding pocket (FPocket 0.92) — check the ligand evidence before deprioritizing on off-target risk alone.
Microbiome similarity
111 of 4744 screened genomes (2.3%) have a significant similarity hit. This target also has a predicted binding pocket (FPocket 0.92) — check the ligand evidence before deprioritizing on off-target risk alone.
Mixed conservation
Core/accessory calls are not fully concordant.
Best pocket may be a modeling artifact
FPocket selected-pocket score 0.92, but this pocket's geometry is unusually large/diffuse compared to this protein's other predicted pockets — may reflect a low-confidence or disordered model region rather than a real cavity.
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 (%)
- 26.047 Lower values reduce human off-target concern.
- Human E-value
- 5.64e-13
- Gut microbiome similarity
- 2.3% of screened genomes Lower prevalence suggests narrower overlap with the screened gut microbiome.
Essentiality
- Essential (DEG)
- N
- DEG identity (%)
- 28.199 Higher values support similarity to known essential genes.
Localization
- Localization
- Cytoplasmic
Structure confidence
- ColabFold pLDDT
- 92.91 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
0.923
P2Rank
0.692
ColabFold model
Core conservation
Accessory gene
Gut microbiome
111 / 4744
genomes with a hit
Cross-references
External database identifiers for this protein, its structures, ligands, and metabolic reactions.
Sequence
Chemistry
ChEMBL
CHEMBL2347110
ChEMBL
CHEMBL2321943
ChEMBL
CHEMBL2347108
ChEMBL
CHEMBL5837150
ChEMBL
CHEMBL6000301
ChEMBL
CHEMBL5972208
ChEMBL
CHEMBL5995858
ChEMBL
CHEMBL5992336
ChEMBL
CHEMBL3220810
ChEMBL
CHEMBL5893418
ChEMBL
CHEMBL5847381
ChEMBL
CHEMBL5911861
ChEMBL
CHEMBL5870985
ChEMBL
CHEMBL6018146
ChEMBL
CHEMBL5830731
ChEMBL
CHEMBL2321944
ChEMBL
CHEMBL5765391
ChEMBL
CHEMBL5834383
ChEMBL
CHEMBL5847771
ChEMBL
CHEMBL5841345
ChEMBL
CHEMBL2049092
ChEMBL
CHEMBL5749610
ChEMBL
CHEMBL5794257
ChEMBL
CHEMBL5877034
ChEMBL
CHEMBL5883304
ChEMBL
CHEMBL5947856
ChEMBL
CHEMBL6036435
ChEMBL
CHEMBL3660154
ChEMBL
CHEMBL5857404
ChEMBL
CHEMBL5948782
ChEMBL
CHEMBL5774641
ChEMBL
CHEMBL5829522
ChEMBL
CHEMBL5816205
ChEMBL
CHEMBL5852024
ChEMBL
CHEMBL5898768
ChEMBL
CHEMBL3660149
ChEMBL
CHEMBL2347115
ChEMBL
CHEMBL5783518
ChEMBL
CHEMBL5824661
ChEMBL
CHEMBL5938021
ChEMBL
CHEMBL5850131
ChEMBL
CHEMBL5984732
ChEMBL
CHEMBL2047851
ChEMBL
CHEMBL5820200
ChEMBL
CHEMBL6025579
ChEMBL
CHEMBL6042491
ChEMBL
CHEMBL6055302
ChEMBL
CHEMBL5790301
ChEMBL
CHEMBL5791994
ChEMBL
CHEMBL5913720
ChEMBL
CHEMBL5966345
ChEMBL
CHEMBL6061865
ChEMBL
CHEMBL5968514
ChEMBL
CHEMBL6014585
ChEMBL
CHEMBL6016360
ChEMBL
CHEMBL3220812
ChEMBL
CHEMBL5840808
ChEMBL
CHEMBL5915248
ChEMBL
CHEMBL6023559
ChEMBL
CHEMBL5816657
ChEMBL
CHEMBL5773362
ChEMBL
CHEMBL5815359
ChEMBL
CHEMBL5858291
ChEMBL
CHEMBL5923042
ChEMBL
CHEMBL5954293
ChEMBL
CHEMBL5805238
ChEMBL
CHEMBL5747420
ChEMBL
CHEMBL5985271
ChEMBL
CHEMBL2347113
ChEMBL
CHEMBL5744431
ChEMBL
CHEMBL5880821
ChEMBL
CHEMBL5902755
ChEMBL
CHEMBL6020062
ChEMBL
CHEMBL2347107
ChEMBL
CHEMBL5787854
ChEMBL
CHEMBL5914710
ChEMBL
CHEMBL3660163
ChEMBL
CHEMBL5991658
ChEMBL
CHEMBL6001575
ChEMBL
CHEMBL5829020
ChEMBL
CHEMBL5917834
ChEMBL
CHEMBL5943643
ChEMBL
CHEMBL5748738
ChEMBL
CHEMBL5938703
ChEMBL
CHEMBL3660157
ChEMBL
CHEMBL6065206
ChEMBL
CHEMBL2047861
ChEMBL
CHEMBL2049095
ChEMBL
CHEMBL5743448
ChEMBL
CHEMBL5915177
ChEMBL
CHEMBL6001864
ChEMBL
CHEMBL6051643
ChEMBL
CHEMBL2049094
ChEMBL
CHEMBL5785687
ChEMBL
CHEMBL5874999
ChEMBL
CHEMBL2347112
ChEMBL
CHEMBL3660169
ChEMBL
CHEMBL5772534
ChEMBL
CHEMBL6036370
ChEMBL
CHEMBL6054133
Pathways
Sequence
Primary amino-acid sequence viewer.
MKKYQQLAQQLTEQIALGVWLPGDRLPSLREQVISSGMSFMTVSHAYQLLESQGRIVARPQSGYYVAPQPVKLRQPAPPAQVTRDEAVDINTYIFEVLQASRQASMLPFASAFPDPRLFPLQQLNRSLAQVSKTATAMSVIENLPPGNAELRHAIARRYALQGMNVSPDEIVITAGALEALNLSLQAVTEPGDWVVVENPCFYGALQALERLRLKALSVATDVREGIDLTALEAALQNYPVKACWLMTNGQNPLGFTLSAEKKAALVALLARYNVMLIEDDVYSELYFGREKPLPAKFWDRQEMTLHCSSFSKCLVPGFRIGWVAAGKQARRIQQLQLMSTLSTSSPMQLALVDYLSTKRYDAHLRRLRRQLAERKQQAWQALLRHLPPEVIVHHSDSGYFLWIELPEGADASALSARALASHISIAPGKMFSTSDSWTSFFRFNTAWGWGEREEQGVKRLGELIREQLA
Functional annotations
Enzyme classification and Gene Ontology terms linked to this protein.
7 GO
Gene Ontology (GO)
7- GO:0003824 Catalysis of a biochemical reaction at physiological temperatures. In biologically catalyzed reactions, the reactants are known as substrates, and the catalysts are naturally occurring macromolecular substances known as enzymes. Enzymes possess specific binding sites for substrates, and are usually composed wholly or largely of protein, but RNA that has catalytic activity (ribozyme) is often also regarded as enzymatic.
- GO:0006355 Any process that modulates the frequency, rate or extent of cellular DNA-templated transcription.
- GO:0003700 A transcription regulator activity that modulates transcription of gene sets via selective and non-covalent binding to a specific double-stranded genomic DNA sequence (sometimes referred to as a motif) within a cis-regulatory region. Regulatory regions include promoters (proximal and distal) and enhancers. Genes are transcriptional units, and include bacterial operons.
- GO:0009058 A cellular process consisting of the biochemical pathways by which a living organism synthesizes chemical substances. This typically represents the energy-requiring part of metabolism in which simpler substances are transformed into more complex ones.
- GO:0030170 Binding to pyridoxal 5' phosphate, 3-hydroxy-5-(hydroxymethyl)-2-methyl4-pyridine carboxaldehyde 5' phosphate, the biologically active form of vitamin B6.
- GO:0003677 Any molecular function by which a gene product interacts selectively and non-covalently with DNA (deoxyribonucleic acid).
- GO:0008483 Catalysis of the transfer of an amino group to an acceptor, usually a 2-oxo acid.
Sequence domains and features
Domain and signature matches imported from InterPro and related databases.
24 records
Show feature table
| Start | End | DB | Term | Name |
|---|---|---|---|---|
| 100 | 465 | Gene3D | G3DSA:3.90.1150.10 | Aspartate Aminotransferase, domain 1 |
| 100 | 465 | InterPro | IPR015422 | Pyridoxal phosphate-dependent transferase, small domain |
| 1 | 67 | Gene3D | G3DSA:1.10.10.10 | - |
| 1 | 67 | InterPro | IPR036388 | Winged helix-like DNA-binding domain superfamily |
| 141 | 360 | FunFam | G3DSA:3.40.640.10:FF:000023 | Transcriptional regulator, GntR family |
| 3 | 66 | Pfam | PF00392 | Bacterial regulatory proteins, gntR family |
| 3 | 66 | InterPro | IPR000524 | Transcription regulator HTH, GntR |
| 2 | 93 | FunFam | G3DSA:1.10.10.10:FF:000320 | GntR family transcriptional regulator |
| 2 | 67 | CDD | cd07377 | WHTH_GntR |
| 2 | 67 | InterPro | IPR000524 | Transcription regulator HTH, GntR |
| 141 | 360 | Gene3D | G3DSA:3.40.640.10 | - |
| 141 | 360 | InterPro | IPR015421 | Pyridoxal phosphate-dependent transferase, major domain |
| 94 | 469 | PANTHER | PTHR42790 | AMINOTRANSFERASE |
| 146 | 447 | Pfam | PF00155 | Aminotransferase class I and II |
| 146 | 447 | InterPro | IPR004839 | Aminotransferase, class I/classII |
| 107 | 463 | CDD | cd00609 | AAT_like |
| 2 | 70 | SUPERFAMILY | SSF46785 | Winged helix DNA-binding domain |
| 2 | 70 | InterPro | IPR036390 | Winged helix DNA-binding domain superfamily |
| 7 | 66 | SMART | SM00345 | gntr3 |
| 7 | 66 | InterPro | IPR000524 | Transcription regulator HTH, GntR |
| 92 | 467 | SUPERFAMILY | SSF53383 | PLP-dependent transferases |
| 92 | 467 | InterPro | IPR015424 | Pyridoxal phosphate-dependent transferase |
| 1 | 69 | ProSiteProfiles | PS50949 | GntR-type HTH domain profile. |
| 1 | 69 | InterPro | IPR000524 | Transcription regulator HTH, GntR |
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 #1
0.923
Likely same site as P2Rank 1
1.8 Å
14 shared residues
93% 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
0.692
Likely same site as FPocket 1
1.8 Å
14 shared residues
93% of smaller site
Show in viewer
Surrounding area
Site 2
P2Rank #2
0.397
Surrounding area
Site 3
P2Rank #3
0.072
Surrounding area
Site 4
P2Rank #4
0.028
Surrounding area
Site 5
P2Rank #5
0.012
Surrounding area
Binding pockets · FPocket
Druggability: high ≥ 0.7 · medium 0.4–0.69 · low < 0.4
Site 1
FPocket #2
0.788
Likely same site as P2Rank 1
2.6 Å
15 shared residues
83% of smaller site
Unusual size
Show in viewer
Surrounding area
Site 2
FPocket #35
0.245
Likely same site as P2Rank 3
3.6 Å
9 shared residues
82% 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
0.765
Likely same site as FPocket 2
2.6 Å
15 shared residues
83% of smaller site
Show in viewer
Surrounding area
Site 2
P2Rank #2
0.446
Surrounding area
Site 3
P2Rank #3
0.109
Likely same site as FPocket 35
3.6 Å
9 shared residues
82% of smaller site
Show in viewer
Surrounding area
Site 4
P2Rank #4
0.055
Surrounding area
Site 5
P2Rank #5
0.042
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_A0A0H3GTI5
|
AlphaFold DB | — | — | full sequence | — | Viewing |
|
ColabFold
VK055_0552
|
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.
170 records
Chemistry signal
Structural and bioactivity evidence are both available for this target.
Direct evidence
0
same-protein records
Transferred evidence
120
records from similar proteins
Structural ligands
20
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 |
|---|---|---|---|---|---|---|
| 09M RCSB PDB | Q8N5Z0 | 407.3 Da LogP 1.87 TPSA 154.1 | ✓ Ro5 | ✓ Clean |
Cc1c(c(c(cn1)COP(=O)(O)O)CNC2=Cc3ccccc3N(C2=O)O…
|
|
| 0K5 RCSB PDB | Q8N5Z0 | 499.4 Da LogP 3.66 TPSA 163.4 | ✓ Ro5 | ✓ Clean |
Cc1c(c(c(cn1)COP(=O)(O)O)CNC2=Cc3cc(ccc3N(C2=O)…
|
|
| 0KE RCSB PDB | Q8N5Z0 | 437.3 Da LogP 1.88 TPSA 163.4 | ✓ Ro5 | ✓ Clean |
Cc1c(c(c(cn1)COP(=O)(O)O)CNC2=Cc3ccc(cc3N(C2=O)…
|
|
| 0L0 RCSB PDB | Q8N5Z0 | 527.5 Da LogP 3.47 TPSA 163.4 | 1 viol. | ✓ Clean |
Cc1c(c(c(cn1)COP(=O)(O)O)CNC2=Cc3cc(c(cc3N(C2=O…
|
|
| 0LD RCSB PDB | Q8N5Z0 | 473.4 Da LogP 2.05 TPSA 172.0 | ✓ Ro5 | ✓ Clean |
Cc1c(c(c(cn1)COP(=O)(O)O)CNC2=Cc3cn(nc3N(C2=O)O…
|
|
| 0X1 RCSB PDB | Q8N5Z0 | 523.4 Da LogP 3.60 TPSA 171.3 | 1 viol. | ✓ Clean |
Cc1c(c(c(cn1)COP(=O)(O)O)CNC2=Cc3cc(ccc3N4C2=NN…
|
|
| 3EE RCSB PDB | O57946 | 207.2 Da LogP 0.50 TPSA 97.5 | ✓ Ro5 | ✓ Clean |
c1ccc(c(c1)C(=O)CC(=O)C(=O)O)N
|
|
| 7AR RCSB PDB | Q8N5Z0 | 364.2 Da LogP 3.29 TPSA 74.7 | ✓ Ro5 | ✓ Clean |
c1ccc(cc1)C[C@H](C(=O)O)N2C(=O)c3cc(c(cc3C2=O)C…
|
|
| AKG RCSB PDB | O57946 | 146.1 Da LogP -0.50 TPSA 91.7 | ✓ Ro5 | ✓ Clean |
C(CC(=O)O)C(=O)C(=O)O
|
|
| BF5 RCSB PDB | Q8N5Z0 | 363.4 Da LogP -0.55 TPSA 105.3 | ✓ Ro5 | ✓ Clean |
C[C@H]1COC2=C3N1C=C(C(=C3CC(=C2N4CCN(CC4)N)F)O)…
|
|
| G9A RCSB PDB | O57946 | 130.1 Da LogP 0.10 TPSA 74.6 | ✓ Ro5 | ✓ Clean |
C(/C=C/C(=O)O)C(=O)O
|
|
| HCI RCSB PDB | Q75WK2 | 150.2 Da LogP 1.70 TPSA 37.3 | ✓ Ro5 | ✓ Clean |
c1ccc(cc1)CCC(=O)O
|
|
| KMT RCSB PDB | Q75WK2 | 148.2 Da LogP 0.39 TPSA 54.4 | ✓ Ro5 | ✓ Clean |
CSCCC(=O)C(=O)O
|
|
| KYA RCSB PDB | O57946 | 189.2 Da LogP 1.64 TPSA 70.4 | ✓ Ro5 | ✓ Clean |
c1ccc2c(c1)c(cc(n2)C(=O)O)O
|
|
| KYN RCSB PDB | Q8N5Z0 | 208.2 Da LogP 0.25 TPSA 106.4 | ✓ Ro5 | ✓ Clean |
c1ccc(c(c1)C(=O)C[C@@H](C(=O)O)N)N
|
|
| MVQ RCSB PDB | Q8N5Z0 | 453.6 Da LogP 2.57 TPSA 89.4 | ✓ Ro5 | ✓ Clean |
CN1C(=O)c2c(sc(n2)N3CCC[C@@H]3C(=O)NCc4ccccc4)N…
|
|
| MVT RCSB PDB | Q8N5Z0 | 441.5 Da LogP 4.74 TPSA 72.0 | ✓ Ro5 | ✓ Clean |
CC(C)[C@@H](Cc1nnc(s1)NS(=O)(=O)c2cc(cc(c2)F)F)…
|
|
| N5F RCSB PDB | Q72LL6 | 392.3 Da LogP 0.50 TPSA 186.5 | 1 viol. | ✓ Clean |
Cc1c(c(c(cn1)COP(=O)(O)O)CN[C@@H](CCCC(=O)O)C(=…
|
|
| PGU RCSB PDB | Q72LL6 | 378.3 Da LogP 0.11 TPSA 186.5 | 1 viol. | ✓ Clean |
Cc1c(c(c(cn1)COP(=O)(O)O)CN[C@@H](CCC(=O)O)C(=O…
|
|
| PMP RCSB PDB | O57946 | 248.2 Da LogP 0.16 TPSA 125.9 | ✓ Ro5 | ✓ Clean |
Cc1c(c(c(cn1)COP(=O)(O)O)CN)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 |
|---|---|---|---|---|---|---|
| CHEMBL2347110 ChEMBL | Q8N5Z0 | 8.80 ~1.6 nM | 298.3 Da LogP 1.89 TPSA 75.8 | ✓ Ro5 | ✓ Clean |
COc1cc2c(cc1Cc1ccccc1)C[C@H](N)C(=O)N2O
|
| CHEMBL2321943 ChEMBL | Q8N5Z0 | 8.78 ~1.7 nM | 300.3 Da LogP 2.09 TPSA 85.0 | ✓ Ro5 | ✓ Clean |
COc1cc2c(cc1Oc1ccccc1)C[C@H](N)C(=O)N2O
|
| CHEMBL2347108 ChEMBL | Q8N5Z0 | 8.72 ~1.9 nM | 244.3 Da LogP 0.48 TPSA 84.4 | ✓ Ro5 | ✓ Clean |
N[C@H]1Cc2cn(-c3ccccc3)nc2N(O)C1=O
|
| CHEMBL5837150 ChEMBL | Q8N5Z0 | 8.40 ~4.0 nM | 481.5 Da LogP 3.80 TPSA 91.0 | ✓ Ro5 | ✓ Clean |
O=C(NCc1ccccc1)[C@H]1CCCN1c1nc2c(=O)[nH]c(C(F)(…
|
| CHEMBL6000301 ChEMBL | Q8N5Z0 | 8.36 ~4.4 nM | 452.6 Da LogP 2.67 TPSA 83.4 | ✓ Ro5 | ✓ Clean |
Cn1c(N2CCCCC2)nc2sc(N3CCC[C@@H]3C(=O)NCc3ccccc3…
|
| CHEMBL5972208 ChEMBL | Q8N5Z0 | 8.33 ~4.7 nM | 424.4 Da LogP 3.07 TPSA 127.1 | ✓ Ro5 | ✓ Clean |
Cc1noc(-c2nc3sc([C@H]4CCCN4C(=O)Oc4ccccc4)nc3c(…
|
| CHEMBL5995858 ChEMBL | Q8N5Z0 | 8.32 ~4.8 nM | 501.5 Da LogP 2.76 TPSA 119.0 | 1 viol. | ✓ Clean |
Cc1noc(-c2nc3sc(N4CCC[C@@H]4C(=O)NCc4ccccc4)nc3…
|
| CHEMBL5992336 ChEMBL | Q8N5Z0 | 8.31 ~4.9 nM | 408.5 Da LogP 1.93 TPSA 84.5 | ✓ Ro5 | ✓ Clean |
Cn1ccn2c(=O)c3nc(N4CCC[C@@H]4C(=O)NCc4ccccc4)sc…
|
| CHEMBL3220810 ChEMBL | Q8N5Z0 | 8.29 ~5.1 nM | 324.3 Da LogP 1.92 TPSA 95.2 | ✓ Ro5 | ✓ Clean |
COc1cccc(Oc2ccc3c(c2)CC(N)c2n[nH]c(=O)n2-3)c1
|
| CHEMBL5893418 ChEMBL | Q8N5Z0 | 8.27 ~5.4 nM | 445.5 Da LogP 3.34 TPSA 80.1 | ✓ Ro5 | ✓ Clean |
Cn1c(-c2ccccc2)nc2sc(N3CCC[C@@H]3C(=O)NCc3ccccc…
|
| CHEMBL5847381 ChEMBL | Q8N5Z0 | 8.25 ~5.6 nM | 496.5 Da LogP 3.21 TPSA 93.0 | ✓ Ro5 | ✓ Clean |
Cn1c(C(F)(F)c2ccccn2)nc2sc(N3CCC[C@@H]3C(=O)NCc…
|
| CHEMBL5911861 ChEMBL | Q8N5Z0 | 8.25 ~5.6 nM | 412.5 Da LogP 1.74 TPSA 83.4 | ✓ Ro5 | ✓ Clean |
CN(C)c1nc2sc(N3CCC[C@@H]3C(=O)NCc3ccccc3)nc2c(=…
|
| CHEMBL5870985 ChEMBL | Q8N5Z0 | 8.22 ~6.0 nM | 449.5 Da LogP 3.47 TPSA 91.0 | ✓ Ro5 | ✓ Clean |
O=C(NCc1ccccc1)[C@H]1CCCN1c1nc2c(=O)[nH]c(-c3cc…
|
| CHEMBL6018146 ChEMBL | Q8N5Z0 | 8.21 ~6.2 nM | 421.5 Da LogP 3.58 TPSA 112.0 | ✓ Ro5 | ✓ Clean |
Cc1cccc(OC(=O)N2CCC[C@@H]2c2nc3c(=O)[nH]c(C4(C#…
|
| CHEMBL5830731 ChEMBL | Q8N5Z0 | 8.16 ~6.9 nM | 423.4 Da LogP 2.68 TPSA 91.0 | ✓ Ro5 | ✓ Clean |
O=C(NCc1ccccc1)[C@H]1CCCN1c1nc2c(=O)[nH]c(C(F)(…
|
| CHEMBL2321944 ChEMBL | Q8N5Z0 | 8.15 ~7.1 nM | 270.3 Da LogP 2.08 TPSA 75.8 | ✓ Ro5 | ✓ Clean |
N[C@H]1Cc2cc(Oc3ccccc3)ccc2N(O)C1=O
|
| CHEMBL5765391 ChEMBL | Q8N5Z0 | 8.15 ~7.1 nM | 481.5 Da LogP 3.62 TPSA 80.1 | ✓ Ro5 | ✓ Clean |
Cn1c(-c2c(F)cccc2F)nc2sc(N3CCC[C@@H]3C(=O)NCc3c…
|
| CHEMBL5834383 ChEMBL | Q8N5Z0 | 8.15 ~7.1 nM | 481.5 Da LogP 4.17 TPSA 91.0 | ✓ Ro5 | ✓ Clean |
C[C@@H](NC(=O)[C@H]1CCCN1c1nc2c(=O)[nH]c(-c3ccc…
|
| CHEMBL5847771 ChEMBL | Q8N5Z0 | 8.14 ~7.2 nM | 451.5 Da LogP 2.03 TPSA 119.0 | ✓ Ro5 | ✓ Clean |
Cc1noc(-c2nc3sc(N4CCC[C@@H]4C(=O)NCc4ccccc4)nc3…
|
| CHEMBL5841345 ChEMBL | Q8N5Z0 | 8.12 ~7.6 nM | 413.5 Da LogP 1.89 TPSA 111.2 | ✓ Ro5 | ✓ Clean |
CC(C)(O)c1nc2sc(N3CCC[C@@H]3C(=O)NCc3ccccc3)nc2…
|
| CHEMBL2049092 ChEMBL | Q8N5Z0 | 8.11 ~7.8 nM | 208.2 Da LogP 0.30 TPSA 75.8 | ✓ Ro5 | ✓ Clean |
COc1ccc2c(c1)N(O)C(=O)[C@@H](N)C2
|
| CHEMBL5749610 ChEMBL | Q8N5Z0 | 8.10 ~7.9 nM | 454.6 Da LogP 1.51 TPSA 92.6 | ✓ Ro5 | ✓ Clean |
Cn1c(N2CCOCC2)nc2sc(N3CCC[C@@H]3C(=O)NCc3ccccc3…
|
| CHEMBL5794257 ChEMBL | Q8N5Z0 | 8.10 ~7.9 nM | 562.5 Da LogP 3.65 TPSA 83.4 | 1 viol. | ✓ Clean |
CN(CCn1c(C(F)(F)F)nc2sc(N3CCC[C@@H]3C(=O)NCc3cc…
|
| CHEMBL5877034 ChEMBL | Q8N5Z0 | 8.09 ~8.1 nM | 445.5 Da LogP 3.02 TPSA 80.1 | ✓ Ro5 | ✓ Clean |
O=C(NCc1ccccc1)[C@H]1CCCN1c1nc2c(=O)n3c(nc2s1)C…
|
| CHEMBL5883304 ChEMBL | Q8N5Z0 | 8.07 ~8.5 nM | 414.5 Da LogP 3.72 TPSA 88.2 | ✓ Ro5 | ✓ Clean |
O=C(Oc1ccccc1)N1CCC[C@@H]1c1nc2c(=O)[nH]c(C3(CF…
|
| CHEMBL5947856 ChEMBL | Q8N5Z0 | 8.06 ~8.7 nM | 427.5 Da LogP 2.63 TPSA 80.1 | ✓ Ro5 | ✓ Clean |
Cn1c(C2(F)CC2)nc2sc(N3CCC[C@@H]3C(=O)NCc3ccccc3…
|
| CHEMBL6036435 ChEMBL | Q8N5Z0 | 8.06 ~8.7 nM | 463.5 Da LogP 3.48 TPSA 80.1 | ✓ Ro5 | ✓ Clean |
Cn1c(-c2ccccc2F)nc2sc(N3CCC[C@@H]3C(=O)NCc3cccc…
|
| CHEMBL3660154 ChEMBL | Q8N5Z0 | 8.05 ~8.9 nM | 288.3 Da LogP 0.55 TPSA 93.6 | ✓ Ro5 | ✓ Clean |
COc1cccc(Cn2cc3c(n2)N(O)C(=O)[C@@H](N)C3)c1
|
| CHEMBL5857404 ChEMBL | Q8N5Z0 | 8.05 ~8.9 nM | 467.5 Da LogP 3.61 TPSA 91.0 | ✓ Ro5 | ✓ Clean |
O=C(NCc1ccccc1)[C@H]1CCCN1c1nc2c(=O)[nH]c(-c3c(…
|
| CHEMBL5948782 ChEMBL | Q8N5Z0 | 8.01 ~9.8 nM | 415.5 Da LogP 2.87 TPSA 91.0 | ✓ Ro5 | ✓ Clean |
CC(C)(F)c1nc2sc(N3CCC[C@@H]3C(=O)NCc3ccccc3)nc2…
|
| CHEMBL5774641 ChEMBL | Q8N5Z0 | 8.00 ~10.0 nM | 397.5 Da LogP 2.60 TPSA 80.1 | ✓ Ro5 | ✓ Clean |
CCc1nc2sc(N3CCC[C@@H]3C(=O)CNc3ccccc3)nc2c(=O)n…
|
| CHEMBL5829522 ChEMBL | Q8N5Z0 | 8.00 ~10.0 nM | 483.6 Da LogP 2.64 TPSA 98.6 | ✓ Ro5 | ✓ Clean |
COCc1nc2sc(N3CCC[C@@H]3C(=O)NCc3ccccc3)nc2c(=O)…
|
| CHEMBL5816205 ChEMBL | Q8N5Z0 | 7.96 ~11.0 nM | 507.5 Da LogP 3.51 TPSA 89.4 | 1 viol. | ✓ Clean |
O=C(NCc1ccccc1)[C@H]1CCCN1c1nc2c(=O)n(C3CCOCC3)…
|
| CHEMBL5852024 ChEMBL | Q8N5Z0 | 7.96 ~11.0 nM | 503.6 Da LogP 3.50 TPSA 89.4 | 1 viol. | ✓ Clean |
O=C(NCc1ccccc1)[C@H]1CCCN1c1nc2c(=O)n(CC3CCOCC3…
|
| CHEMBL5898768 ChEMBL | Q8N5Z0 | 7.96 ~11.0 nM | 426.5 Da LogP 2.50 TPSA 92.2 | ✓ Ro5 | ✓ Clean |
CC(C)Nc1nc2sc(N3CCC[C@@H]3C(=O)NCc3ccccc3)nc2c(…
|
| CHEMBL3660149 ChEMBL | Q8N5Z0 | 7.94 ~11.5 nM | 272.3 Da LogP 0.62 TPSA 84.4 | ✓ Ro5 | ✓ Clean |
Cn1nc2c(c1Cc1ccccc1)C[C@H](N)C(=O)N2O
|
| CHEMBL2347115 ChEMBL | Q8N5Z0 | 7.92 ~12.0 nM | 258.3 Da LogP 0.54 TPSA 84.4 | ✓ Ro5 | ✓ Clean |
N[C@H]1Cc2c(cnn2Cc2ccccc2)N(O)C1=O
|
| CHEMBL5783518 ChEMBL | Q8N5Z0 | 7.92 ~12.0 nM | 450.5 Da LogP 3.82 TPSA 83.0 | ✓ Ro5 | ✓ Clean |
CCNc1nc(C(F)(F)F)nc2nc(N3CCC[C@@H]3C(=O)NCc3ccc…
|
| CHEMBL5824661 ChEMBL | Q8N5Z0 | 7.92 ~12.0 nM | 431.5 Da LogP 4.16 TPSA 80.2 | ✓ Ro5 | ✓ Clean |
O=C(NCc1ccccc1)[C@H]1CCCN1c1nc2ncnc(Oc3ccccc3)c…
|
| CHEMBL5938021 ChEMBL | Q8N5Z0 | 7.92 ~12.0 nM | 437.5 Da LogP 2.02 TPSA 129.9 | ✓ Ro5 | ✓ Clean |
Cc1noc(-c2nc3sc(N4CCC[C@@H]4C(=O)NCc4ccccc4)nc3…
|
| CHEMBL5850131 ChEMBL | Q8N5Z0 | 7.89 ~12.9 nM | 448.5 Da LogP 3.88 TPSA 79.0 | ✓ Ro5 | ✓ Clean |
O=C(Cc1ccccc1)N1CCC[C@@H]1c1nc2c(=O)[nH]c(C3(C(…
|
| CHEMBL5984732 ChEMBL | Q8N5Z0 | 7.89 ~12.9 nM | 493.6 Da LogP 3.94 TPSA 89.5 | ✓ Ro5 | ✓ Clean |
O=C(NCc1ccccc1)[C@H]1CCCN1c1nc2nc(COC3CCOCC3)nc…
|
| CHEMBL2047851 ChEMBL | Q8N5Z0 | 7.85 ~14.1 nM | 178.2 Da LogP 0.29 TPSA 66.6 | ✓ Ro5 | ✓ Clean |
N[C@H]1Cc2ccccc2N(O)C1=O
|
| CHEMBL5820200 ChEMBL | Q8N5Z0 | 7.85 ~14.1 nM | 499.5 Da LogP 3.76 TPSA 80.1 | ✓ Ro5 | ✓ Clean |
Cn1c(-c2c(F)cc(F)cc2F)nc2sc(N3CCC[C@@H]3C(=O)NC…
|
| CHEMBL6025579 ChEMBL | Q8N5Z0 | 7.85 ~14.1 nM | 440.6 Da LogP 2.30 TPSA 83.4 | ✓ Ro5 | ✓ Clean |
C[C@H](c1nc2sc(N3CCC[C@@H]3C(=O)NCc3ccccc3)nc2c…
|
| CHEMBL6042491 ChEMBL | Q8N5Z0 | 7.85 ~14.1 nM | 454.5 Da LogP 4.66 TPSA 88.2 | ✓ Ro5 | ✓ Clean |
O=C(Oc1ccccc1)N1CCC[C@@H]1c1nc2c(=O)[nH]c(-c3cc…
|
| CHEMBL6055302 ChEMBL | Q8N5Z0 | 7.85 ~14.1 nM | 412.5 Da LogP 3.00 TPSA 97.4 | ✓ Ro5 | ✓ Clean |
CC1(c2nc3sc([C@H]4CCCN4C(=O)Oc4ccccc4)nc3c(=O)[…
|
| CHEMBL5790301 ChEMBL | Q8N5Z0 | 7.82 ~15.1 nM | 449.0 Da LogP 4.13 TPSA 78.1 | ✓ Ro5 | ✓ Clean |
CC(C)(F)c1[nH]c(=O)c2nc(N3CCC[C@@H]3C(=O)NCc3cc…
|
| CHEMBL5791994 ChEMBL | Q8N5Z0 | 7.82 ~15.1 nM | 483.0 Da LogP 4.73 TPSA 78.1 | ✓ Ro5 | ✓ Clean |
O=C(NCc1ccccc1)[C@H]1CCCN1c1nc2c(=O)[nH]c(-c3cc…
|
| CHEMBL5913720 ChEMBL | Q8N5Z0 | 7.82 ~15.1 nM | 384.5 Da LogP 3.84 TPSA 88.2 | ✓ Ro5 | ✓ Clean |
CC(C)c1nc2sc([C@H]3CCCN3C(=O)Oc3ccccc3)nc2c(=O)…
|
| CHEMBL5966345 ChEMBL | Q8N5Z0 | 7.82 ~15.1 nM | 411.5 Da LogP 1.88 TPSA 97.2 | ✓ Ro5 | ✓ Clean |
CC(=O)c1nc2sc(N3CCC[C@@H]3C(=O)NCc3ccccc3)nc2c(…
|
| CHEMBL6061865 ChEMBL | Q8N5Z0 | 7.82 ~15.1 nM | 385.5 Da LogP 2.64 TPSA 91.0 | ✓ Ro5 | ✓ Clean |
CC(C)c1nc2sc(N(C)[C@H](C)C(=O)NCc3ccccc3)nc2c(=…
|
| CHEMBL5968514 ChEMBL | Q8N5Z0 | 7.80 ~15.8 nM | 469.5 Da LogP 2.17 TPSA 119.0 | ✓ Ro5 | ✓ Clean |
Cc1noc(-c2nc3sc(N4CCC[C@@H]4C(=O)NCc4ccc(F)cc4)…
|
| CHEMBL6014585 ChEMBL | Q8N5Z0 | 7.80 ~15.8 nM | 423.5 Da LogP 3.25 TPSA 80.1 | ✓ Ro5 | ✓ Clean |
O=C(NCc1ccccc1)[C@H]1CCCN1c1nc2c(=O)n(C3CCCC3)c…
|
| CHEMBL6016360 ChEMBL | Q8N5Z0 | 7.80 ~15.8 nM | 423.5 Da LogP 3.04 TPSA 80.1 | ✓ Ro5 | ✓ Clean |
CCn1nc(C2CC2)c2sc(N3CCC[C@@H]3C(=O)NCc3ccccc3)n…
|
| CHEMBL3220812 ChEMBL | Q8N5Z0 | 7.78 ~16.6 nM | 278.3 Da LogP 2.62 TPSA 66.0 | ✓ Ro5 | ✓ Clean |
NC1Cc2cc(Oc3ccccc3)ccc2-n2cnnc21
|
| CHEMBL5840808 ChEMBL | Q8N5Z0 | 7.77 ~17.0 nM | 437.5 Da LogP 3.33 TPSA 91.0 | ✓ Ro5 | ✓ Clean |
C[C@H](C(=O)NCc1ccccc1)N(C)c1nc2c(=O)[nH]c(-c3c…
|
| CHEMBL5915248 ChEMBL | Q8N5Z0 | 7.77 ~17.0 nM | 469.6 Da LogP 3.84 TPSA 91.0 | ✓ Ro5 | ✓ Clean |
Cc1cc(F)c(-c2nc3sc(N4CCC[C@@H]4C(=O)NCc4ccccc4)…
|
| CHEMBL6023559 ChEMBL | Q8N5Z0 | 7.77 ~17.0 nM | 500.6 Da LogP 3.19 TPSA 83.4 | 1 viol. | ✓ Clean |
Cn1c(CN2Cc3ccccc3C2)nc2sc(N3CCC[C@@H]3C(=O)NCc3…
|
| CHEMBL5816657 ChEMBL | Q8N5Z0 | 7.75 ~17.8 nM | 454.6 Da LogP 3.93 TPSA 86.6 | ✓ Ro5 | ✓ Clean |
Cc1cccc(OC(=O)N2CCC[C@@H]2c2nc3c(=O)n(C)c(C4CCO…
|
| CHEMBL5773362 ChEMBL | Q8N5Z0 | 7.72 ~19.1 nM | 573.6 Da LogP 3.62 TPSA 125.1 | 1 viol. | ✓ Clean |
O=C(NCc1ccccc1)[C@H]1CCCN1c1nc2c(=O)[nH]c(C(F)(…
|
| CHEMBL5815359 ChEMBL | Q8N5Z0 | 7.72 ~19.1 nM | 492.5 Da LogP 2.89 TPSA 83.4 | ✓ Ro5 | ✓ Clean |
O=C(NCc1ccccc1)[C@H]1CCCN1c1nc2c(=O)n(N3CCCC3)c…
|
| CHEMBL5858291 ChEMBL | Q8N5Z0 | 7.72 ~19.1 nM | 426.5 Da LogP 3.39 TPSA 97.4 | ✓ Ro5 | ✓ Clean |
COCC1(c2nc3sc([C@H]4CCCN4C(=O)Oc4ccccc4)nc3c(=O…
|
| CHEMBL5923042 ChEMBL | Q8N5Z0 | 7.72 ~19.1 nM | 435.9 Da LogP 2.79 TPSA 79.6 | ✓ Ro5 | ✓ Clean |
CCc1nc2sc(N3CCC[C@@H]3C(=O)NCc3ccccc3Cl)nn2c(=O…
|
| CHEMBL5954293 ChEMBL | Q8N5Z0 | 7.72 ~19.1 nM | 398.5 Da LogP 2.57 TPSA 77.3 | ✓ Ro5 | ✓ Clean |
CCc1nc2sc(N3CCC[C@@H]3C(=O)COc3ccccc3)nc2c(=O)n…
|
| CHEMBL5805238 ChEMBL | Q8N5Z0 | 7.70 ~20.0 nM | 468.6 Da LogP 1.51 TPSA 92.6 | ✓ Ro5 | ✓ Clean |
Cn1c(CN2CCOCC2)nc2sc(N3CCC[C@@H]3C(=O)NCc3ccccc…
|
| CHEMBL5747420 ChEMBL | Q8N5Z0 | 7.68 ~20.9 nM | 397.5 Da LogP 2.29 TPSA 80.1 | ✓ Ro5 | ✓ Clean |
Cc1ccccc1CNC(=O)[C@H]1CCCN1c1nc2c(=O)n(C)c(C)nc…
|
| CHEMBL5985271 ChEMBL | Q8N5Z0 | 7.68 ~20.9 nM | 477.5 Da LogP 2.82 TPSA 98.6 | ✓ Ro5 | ✓ Clean |
CCn1c(C(F)F)nc2sc(N3CCC[C@@H]3C(=O)NCc3ccc4c(c3…
|
| CHEMBL2347113 ChEMBL | Q8N5Z0 | 7.66 ~21.9 nM | 302.3 Da LogP 0.63 TPSA 93.6 | ✓ Ro5 | ✓ Clean |
COc1cccc(Cc2nn(C)c3c2C[C@H](N)C(=O)N3O)c1
|
| CHEMBL5744431 ChEMBL | Q8N5Z0 | 7.66 ~21.9 nM | 405.4 Da LogP 2.60 TPSA 91.0 | ✓ Ro5 | ✓ Clean |
O=C(NCc1ccccc1)[C@H]1CCCN1c1nc2c(=O)[nH]c(C(F)F…
|
| CHEMBL5880821 ChEMBL | Q8N5Z0 | 7.66 ~21.9 nM | 447.5 Da LogP 3.35 TPSA 80.1 | ✓ Ro5 | ✓ Clean |
C[C@@H](NC(=O)[C@H]1CCCN1c1nc2c(=O)n(C)c(C(C)(F…
|
| CHEMBL5902755 ChEMBL | Q8N5Z0 | 7.66 ~21.9 nM | 428.9 Da LogP 3.80 TPSA 78.1 | ✓ Ro5 | ✓ Clean |
O=C(NCc1ccccc1)[C@H]1CCCN1c1nc2c(=O)[nH]c(C3CC3…
|
| CHEMBL6020062 ChEMBL | Q8N5Z0 | 7.66 ~21.9 nM | 467.6 Da LogP 3.05 TPSA 89.4 | ✓ Ro5 | ✓ Clean |
CCc1nn(C2CCOCC2)c(=O)c2nc(N3CCC[C@@H]3C(=O)NCc3…
|
| CHEMBL2347107 ChEMBL | Q8N5Z0 | 7.64 ~22.9 nM | 258.3 Da LogP 0.54 TPSA 84.4 | ✓ Ro5 | ✓ Clean |
N[C@H]1Cc2cn(Cc3ccccc3)nc2N(O)C1=O
|
| CHEMBL5787854 ChEMBL | Q8N5Z0 | 7.64 ~22.9 nM | 398.5 Da LogP 3.85 TPSA 77.3 | ✓ Ro5 | ✓ Clean |
CC(C)c1nc2sc([C@H]3CCCN3C(=O)Oc3ccccc3)nc2c(=O)…
|
| CHEMBL5914710 ChEMBL | Q8N5Z0 | 7.62 ~24.0 nM | 438.6 Da LogP 2.66 TPSA 94.2 | ✓ Ro5 | ✓ Clean |
O=C(NCc1ccccc1)[C@H]1CCCN1c1nc2c(=O)[nH]c(N3CCC…
|
| CHEMBL3660163 ChEMBL | Q8N5Z0 | 7.61 ~24.5 nM | 286.3 Da LogP 1.10 TPSA 84.4 | ✓ Ro5 | ✓ Clean |
CCn1nc2c(c1Cc1ccccc1)C[C@H](N)C(=O)N2O
|
| CHEMBL5991658 ChEMBL | Q8N5Z0 | 7.60 ~25.1 nM | 418.5 Da LogP 4.38 TPSA 88.2 | ✓ Ro5 | ✓ Clean |
O=C(Oc1ccccc1)N1CCC[C@@H]1c1nc2c(=O)[nH]c(-c3cc…
|
| CHEMBL6001575 ChEMBL | Q8N5Z0 | 7.60 ~25.1 nM | 384.5 Da LogP 3.29 TPSA 77.3 | ✓ Ro5 | ✓ Clean |
CCc1nc2sc([C@H]3CCCN3C(=O)Oc3ccccc3)nc2c(=O)n1C
|
| CHEMBL5829020 ChEMBL | Q8N5Z0 | 7.58 ~26.3 nM | 379.5 Da LogP 3.25 TPSA 71.0 | ✓ Ro5 | ✓ Clean |
O=C(NCc1ccccc1)[C@H]1CCCN1c1nc2ncnc(C3CC3)c2s1
|
| CHEMBL5917834 ChEMBL | Q8N5Z0 | 7.58 ~26.3 nM | 437.4 Da LogP 2.69 TPSA 80.1 | ✓ Ro5 | ✓ Clean |
Cn1c(C(F)(F)F)nc2sc(N3CCC[C@@H]3C(=O)NCc3ccccc3…
|
| CHEMBL5943643 ChEMBL | Q8N5Z0 | 7.58 ~26.3 nM | 464.5 Da LogP 2.88 TPSA 93.0 | ✓ Ro5 | ✓ Clean |
Cn1c(-c2ncccc2F)nc2sc(N3CCC[C@@H]3C(=O)NCc3cccc…
|
| CHEMBL5748738 ChEMBL | Q8N5Z0 | 7.57 ~26.9 nM | 419.5 Da LogP 2.61 TPSA 80.1 | ✓ Ro5 | ✓ Clean |
Cn1c(C(F)F)nc2sc(N3CCC[C@@H]3C(=O)NCc3ccccc3)nc…
|
| CHEMBL5938703 ChEMBL | Q8N5Z0 | 7.57 ~26.9 nM | 450.5 Da LogP 3.46 TPSA 74.2 | ✓ Ro5 | ✓ Clean |
CN(C)c1nc(C(F)(F)F)nc2nc(N3CCC[C@@H]3C(=O)NCc3c…
|
| CHEMBL3660157 ChEMBL | Q8N5Z0 | 7.55 ~28.2 nM | 288.3 Da LogP 0.55 TPSA 93.6 | ✓ Ro5 | ✓ Clean |
COc1ccc(Cn2cc3c(n2)N(O)C(=O)[C@@H](N)C3)cc1
|
| CHEMBL6065206 ChEMBL | Q8N5Z0 | 7.55 ~28.2 nM | 455.5 Da LogP 1.84 TPSA 89.8 | ✓ Ro5 | ✓ Clean |
COC1CN(c2nc3sc(N4CCC[C@@H]4C(=O)COc4ccccc4)nc3c…
|
| CHEMBL2047861 ChEMBL | Q8N5Z0 | 7.54 ~28.8 nM | 212.6 Da LogP 0.95 TPSA 66.6 | ✓ Ro5 | ✓ Clean |
N[C@H]1Cc2ccc(Cl)cc2N(O)C1=O
|
| CHEMBL2049095 ChEMBL | Q8N5Z0 | 7.54 ~28.8 nM | 246.2 Da LogP 1.31 TPSA 66.6 | ✓ Ro5 | ✓ Clean |
N[C@H]1Cc2cc(C(F)(F)F)ccc2N(O)C1=O
|
| CHEMBL5743448 ChEMBL | Q8N5Z0 | 7.54 ~28.8 nM | 470.4 Da LogP 3.44 TPSA 79.6 | ✓ Ro5 | ✓ Clean |
CCc1nc2sc(N3CCC[C@@H]3C(=O)NCc3ccc(Cl)cc3Cl)nn2…
|
| CHEMBL5915177 ChEMBL | Q8N5Z0 | 7.54 ~28.8 nM | 431.5 Da LogP 3.08 TPSA 79.6 | ✓ Ro5 | ✓ Clean |
O=C(NC1(c2ccccc2)CC1)[C@H]1CCCN1c1nn2c(=O)c3ccc…
|
| CHEMBL6001864 ChEMBL | Q8N5Z0 | 7.54 ~28.8 nM | 431.5 Da LogP 3.10 TPSA 79.6 | ✓ Ro5 | ✓ Clean |
O=C(NCc1ccccc1)[C@H]1CCCN1c1nn2c(=O)cc(-c3ccccc…
|
| CHEMBL6051643 ChEMBL | Q8N5Z0 | 7.54 ~28.8 nM | 370.4 Da LogP 3.28 TPSA 88.2 | ✓ Ro5 | ✓ Clean |
CCc1nc2sc([C@H]3CCCN3C(=O)Oc3ccccc3)nc2c(=O)[nH…
|
| CHEMBL2049094 ChEMBL | Q8N5Z0 | 7.52 ~30.2 nM | 192.2 Da LogP 0.60 TPSA 66.6 | ✓ Ro5 | ✓ Clean |
Cc1ccc2c(c1)C[C@H](N)C(=O)N2O
|
| CHEMBL5785687 ChEMBL | Q8N5Z0 | 7.51 ~30.9 nM | 410.5 Da LogP 1.59 TPSA 83.4 | ✓ Ro5 | ✓ Clean |
CN1CCn2c1nc1sc(N3CCC[C@@H]3C(=O)NCc3ccccc3)nc1c…
|
| CHEMBL5874999 ChEMBL | Q8N5Z0 | 7.51 ~30.9 nM | 463.5 Da LogP 2.72 TPSA 89.3 | ✓ Ro5 | ✓ Clean |
COCCn1c(C(F)F)nc2sc(N3CCC[C@@H]3C(=O)NCc3ccccc3…
|
| CHEMBL2347112 ChEMBL | Q8N5Z0 | 7.50 ~31.6 nM | 272.3 Da LogP 0.62 TPSA 84.4 | ✓ Ro5 | ✓ Clean |
Cn1nc(Cc2ccccc2)c2c1N(O)C(=O)[C@@H](N)C2
|
| CHEMBL3660169 ChEMBL | Q8N5Z0 | 7.50 ~31.6 nM | 312.3 Da LogP 1.50 TPSA 84.4 | ✓ Ro5 | ✓ Clean |
N[C@H]1Cc2cn(-c3ccc(C(F)(F)F)cc3)nc2N(O)C1=O
|
| CHEMBL5772534 ChEMBL | Q8N5Z0 | 7.50 ~31.6 nM | 415.5 Da LogP 2.38 TPSA 80.1 | ✓ Ro5 | ✓ Clean |
CCc1nc2sc(N3CCC[C@@H]3C(=O)NCc3cccc(F)c3)nc2c(=…
|
| CHEMBL6036370 ChEMBL | Q8N5Z0 | 7.48 ~33.1 nM | 379.5 Da LogP 3.25 TPSA 71.0 | ✓ Ro5 | ✓ Clean |
O=C(NCc1ccccc1)[C@H]1CCCN1c1nc2ncc(C3CC3)nc2s1
|
| CHEMBL6054133 ChEMBL | Q8N5Z0 | 7.47 ~33.9 nM | 446.6 Da LogP 3.94 TPSA 75.9 | ✓ Ro5 | ✓ Clean |
CCc1c(-c2cnn(C)c2)cnc2nc(N3CCC[C@@H]3C(=O)NCc3c…
|
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 |
|---|---|---|---|---|---|
| ZINC1532708 ZINC | 1.000 | 248.2 Da LogP 0.16 TPSA 125.9 | ✓ Ro5 | ✓ Clean |
Cc1ncc(COP(=O)(O)O)c(CN)c1O
|
| ZINC43204969 ZINC | 1.000 | 362.4 Da LogP 0.79 TPSA 101.0 | ✓ Ro5 | ✓ Clean |
C[C@H]1COc2c(N3CCN(N)CC3)c(F)cc3c(=O)c(C(=O)O)c…
|
| ZINC901103 ZINC | 1.000 | 208.2 Da LogP 0.25 TPSA 106.4 | ✓ Ro5 | ✓ Clean |
Nc1ccccc1C(=O)C[C@@H](N)C(=O)O
|
| ZINC537891 ZINC | 0.836 | 361.4 Da LogP 1.54 TPSA 75.0 | ✓ Ro5 | ✓ Clean |
C[C@@H]1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)O)…
|
| ZINC538273 ZINC | 0.836 | 361.4 Da LogP 1.54 TPSA 75.0 | ✓ Ro5 | ✓ Clean |
C[C@H]1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)O)c…
|
| ZINC38424428 ZINC | 0.793 | 375.4 Da LogP 1.93 TPSA 75.0 | ✓ Ro5 | ✓ Clean |
CCN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn4c3c2OC[C@@H]4…
|
| ZINC22056311 ZINC | 0.789 | 347.3 Da LogP 1.20 TPSA 83.8 | ✓ Ro5 | ✓ Clean |
C[C@@H]1COc2c(N3CCNCC3)c(F)cc3c(=O)c(C(=O)O)cn1…
|
| ZINC22056381 ZINC | 0.789 | 347.3 Da LogP 1.20 TPSA 83.8 | ✓ Ro5 | ✓ Clean |
C[C@H]1COc2c(N3CCNCC3)c(F)cc3c(=O)c(C(=O)O)cn1c…
|
| ZINC28143 ZINC | 0.771 | 295.3 Da LogP 1.98 TPSA 74.7 | ✓ Ro5 | ✓ Clean |
O=C(O)[C@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O
|
| ZINC28144 ZINC | 0.771 | 295.3 Da LogP 1.98 TPSA 74.7 | ✓ Ro5 | ✓ Clean |
O=C(O)[C@@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O
|
| ZINC31439487 ZINC | 0.771 | 212.6 Da LogP 0.95 TPSA 66.6 | ✓ Ro5 | ✓ Clean |
N[C@@H]1Cc2ccc(Cl)cc2N(O)C1=O
|
| ZINC31439491 ZINC | 0.771 | 212.6 Da LogP 0.95 TPSA 66.6 | ✓ Ro5 | ✓ Clean |
N[C@H]1Cc2ccc(Cl)cc2N(O)C1=O
|
| ZINC1532705 ZINC | 0.769 | 249.2 Da LogP 0.20 TPSA 120.1 | ✓ Ro5 | ✓ Clean |
Cc1ncc(COP(=O)(O)O)c(CO)c1O
|
| ZINC22065452 ZINC | 0.750 | 377.4 Da LogP 1.56 TPSA 94.8 | ✓ Ro5 | ✓ Clean |
C[C@@H]1COc2c(N3CC[N+](C)([O-])CC3)c(F)cc3c(=O)…
|
| ZINC22065454 ZINC | 0.750 | 377.4 Da LogP 1.56 TPSA 94.8 | ✓ Ro5 | ✓ Clean |
C[C@H]1COc2c(N3CC[N+](C)([O-])CC3)c(F)cc3c(=O)c…
|
| ZINC9998612 ZINC | 0.750 | 226.3 Da LogP 3.37 TPSA 37.3 | ✓ Ro5 | ✓ Clean |
O=C(O)CCc1ccc(-c2ccccc2)cc1
|
| ZINC2163727 ZINC | 0.739 | 222.2 Da LogP 1.72 TPSA 74.6 | ✓ Ro5 | ✓ Clean |
O=C(O)CCc1cccc(CCC(=O)O)c1
|
| ZINC168542421 ZINC | 0.729 | 359.4 Da LogP 2.05 TPSA 54.8 | ✓ Ro5 | ✓ Clean |
CC(=O)c1cn2c3c(c(N4CCN(C)CC4)c(F)cc3c1=O)OC[C@@…
|
| ZINC168641115 ZINC | 0.729 | 359.4 Da LogP 2.05 TPSA 54.8 | ✓ Ro5 | ✓ Clean |
CC(=O)c1cn2c3c(c(N4CCN(C)CC4)c(F)cc3c1=O)OC[C@H…
|
| ZINC1673354 ZINC | 0.727 | 238.3 Da LogP 3.82 TPSA 17.1 | ✓ Ro5 | ✓ Clean |
O=C(CCc1ccccc1)CCc1ccccc1
|
| ZINC1693912 ZINC | 0.727 | 266.3 Da LogP 3.39 TPSA 34.1 | ✓ Ro5 | Alert |
O=C(CCc1ccccc1)C(=O)CCc1ccccc1
|
| ZINC92081860 ZINC | 0.719 | 387.5 Da LogP 3.98 TPSA 61.9 | ✓ Ro5 | ✓ Clean |
COc1ccc(NC(=O)N2CCC[C@]3(CCC(=O)N(CCC(C)C)C3)C2…
|
| ZINC92081866 ZINC | 0.719 | 387.5 Da LogP 3.98 TPSA 61.9 | ✓ Ro5 | ✓ Clean |
COc1ccc(NC(=O)N2CCC[C@@]3(CCC(=O)N(CCC(C)C)C3)C…
|
| ZINC91943434 ZINC | 0.712 | 385.6 Da LogP 4.53 TPSA 52.7 | ✓ Ro5 | ✓ Clean |
CCc1cccc(NC(=O)N2CCC[C@]3(CCC(=O)N(CCC(C)C)C3)C…
|
| ZINC91943435 ZINC | 0.712 | 385.6 Da LogP 4.53 TPSA 52.7 | ✓ Ro5 | ✓ Clean |
CCc1cccc(NC(=O)N2CCC[C@@]3(CCC(=O)N(CCC(C)C)C3)…
|
| ZINC57096 ZINC | 0.709 | 281.2 Da LogP 1.93 TPSA 68.5 | ✓ Ro5 | ✓ Clean |
C[C@H]1COc2c(F)c(F)cc3c(=O)c(C(=O)O)cn1c23
|
| ZINC57097 ZINC | 0.709 | 281.2 Da LogP 1.93 TPSA 68.5 | ✓ Ro5 | ✓ Clean |
C[C@@H]1COc2c(F)c(F)cc3c(=O)c(C(=O)O)cn1c23
|
| ZINC1148154205 ZINC | 0.705 | 443.5 Da LogP 1.23 TPSA 61.3 | ✓ Ro5 | ✓ Clean |
C[C@H]1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)N4C…
|
| ZINC1175095 ZINC | 0.705 | 431.3 Da LogP 4.21 TPSA 57.7 | ✓ Ro5 | ✓ Clean |
O=C([C@H](Cc1ccccc1)N1C(=O)c2cc(Cl)c(Cl)cc2C1=O…
|
| ZINC1175096 ZINC | 0.705 | 431.3 Da LogP 4.21 TPSA 57.7 | ✓ Ro5 | ✓ Clean |
O=C([C@@H](Cc1ccccc1)N1C(=O)c2cc(Cl)c(Cl)cc2C1=…
|
| ZINC183782 ZINC | 0.700 | 217.2 Da LogP 1.63 TPSA 87.5 | ✓ Ro5 | ✓ Clean |
O=C(O)c1cc(C(=O)O)c2ccccc2n1
|
| ZINC26666727 ZINC | 0.694 | 375.4 Da LogP 1.63 TPSA 64.0 | ✓ Ro5 | ✓ Clean |
COC(=O)c1cn2c3c(c(N4CCN(C)CC4)c(F)cc3c1=O)OC[C@…
|
| ZINC69504953 ZINC | 0.694 | 375.4 Da LogP 1.63 TPSA 64.0 | ✓ Ro5 | ✓ Clean |
COC(=O)c1cn2c3c(c(N4CCN(C)CC4)c(F)cc3c1=O)OC[C@…
|
| ZINC1656021 ZINC | 0.692 | 233.2 Da LogP 1.01 TPSA 99.9 | ✓ Ro5 | ✓ Clean |
Cc1ncc(COP(=O)(O)O)c(C)c1O
|
| ZINC247409588 ZINC | 0.692 | 220.3 Da LogP 2.44 TPSA 54.4 | ✓ Ro5 | ✓ Clean |
O=C(O)CCCC(=O)CCc1ccccc1
|
| ZINC40442517 ZINC | 0.688 | 389.4 Da LogP 2.02 TPSA 64.0 | ✓ Ro5 | ✓ Clean |
CCOC(=O)c1cn2c3c(c(N4CCN(C)CC4)c(F)cc3c1=O)OC[C…
|
| ZINC40442518 ZINC | 0.688 | 389.4 Da LogP 2.02 TPSA 64.0 | ✓ Ro5 | ✓ Clean |
CCOC(=O)c1cn2c3c(c(N4CCN(C)CC4)c(F)cc3c1=O)OC[C…
|
| ZINC150014 ZINC | 0.683 | 339.3 Da LogP 1.68 TPSA 112.0 | ✓ Ro5 | ✓ Clean |
O=C(O)c1ccc2c(c1)C(=O)N([C@@H](Cc1ccccc1)C(=O)O…
|
| ZINC150016 ZINC | 0.683 | 339.3 Da LogP 1.68 TPSA 112.0 | ✓ Ro5 | ✓ Clean |
O=C(O)c1ccc2c(c1)C(=O)N([C@H](Cc1ccccc1)C(=O)O)…
|
| ZINC1558609 ZINC | 0.680 | 248.4 Da LogP 4.43 TPSA 37.3 | ✓ Ro5 | ✓ Clean |
O=C(O)CCCCCCCCCc1ccccc1
|
| ZINC2510086 ZINC | 0.680 | 262.4 Da LogP 4.82 TPSA 37.3 | ✓ Ro5 | ✓ Clean |
O=C(O)CCCCCCCCCCc1ccccc1
|
| ZINC2575483 ZINC | 0.680 | 206.3 Da LogP 3.26 TPSA 37.3 | ✓ Ro5 | ✓ Clean |
O=C(O)CCCCCCc1ccccc1
|
| ZINC2575484 ZINC | 0.680 | 220.3 Da LogP 3.65 TPSA 37.3 | ✓ Ro5 | ✓ Clean |
O=C(O)CCCCCCCc1ccccc1
|
| ZINC2575485 ZINC | 0.680 | 234.3 Da LogP 4.04 TPSA 37.3 | ✓ Ro5 | ✓ Clean |
O=C(O)CCCCCCCCc1ccccc1
|
| ZINC11962728 ZINC | 0.667 | 242.3 Da LogP 3.50 TPSA 46.5 | ✓ Ro5 | ✓ Clean |
O=C(O)CCc1ccc(Oc2ccccc2)cc1
|
| ZINC198892019 ZINC | 0.667 | 236.3 Da LogP 0.73 TPSA 95.4 | ✓ Ro5 | ✓ Clean |
CCOC(=O)[C@@H](N)CC(=O)c1ccccc1N
|
| ZINC199565442 ZINC | 0.667 | 236.3 Da LogP 0.73 TPSA 95.4 | ✓ Ro5 | ✓ Clean |
CCOC(=O)[C@H](N)CC(=O)c1ccccc1N
|
| ZINC49820418 ZINC | 0.667 | 226.3 Da LogP 3.37 TPSA 37.3 | ✓ Ro5 | ✓ Clean |
O=C(O)CCc1cccc(-c2ccccc2)c1
|
| ZINC91951106 ZINC | 0.667 | 323.5 Da LogP 2.86 TPSA 52.6 | ✓ Ro5 | ✓ Clean |
CC(C)CCN1C[C@@]2(CCCN(C(=O)NC(C)C)C2)CCC1=O
|
| ZINC91951107 ZINC | 0.667 | 323.5 Da LogP 2.86 TPSA 52.6 | ✓ Ro5 | ✓ Clean |
CC(C)CCN1C[C@]2(CCCN(C(=O)NC(C)C)C2)CCC1=O
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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.